Entering Link 1 = C:\G03W\l1.exe PID= 304. 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. 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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 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_die lsaldermaleicendo_am1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------------- opt freq diels alder maleic endo -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57222 1.30632 0.08118 C -0.76925 1.16978 0.10763 H 0.84182 0.25307 0.16605 H -0.76751 0.0814 0.17572 C 0.93088 2.11371 -1.12781 O 1.97277 2.51524 -1.61054 C -1.32983 1.88104 -1.08486 O -2.44923 2.06218 -1.52523 O -0.25849 2.44103 -1.80913 C -1.3057 1.76793 1.66265 C -0.64438 2.93621 1.63348 C 0.77682 2.98471 1.91421 C 1.48186 1.85143 2.06133 C 0.87153 0.50763 1.91288 C -0.64554 0.48643 2.01217 H -2.38553 1.71034 1.45952 H -1.14803 3.88519 1.39856 H 1.24355 3.97674 2.00064 H 2.56248 1.86614 2.26783 H 1.70873 -0.23872 1.81234 H -0.94702 0.22247 3.06453 H -1.0416 -0.32939 1.34905 H 0.73874 0.04486 2.92791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4974 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4974 calculate D2E/DX2 analytically ! ! R6 R(4,22) 1.273 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.2165 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4092 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.2165 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4092 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.3428 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.4833 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4495 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3428 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4834 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.1003 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.5205 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.1234 calculate D2E/DX2 analytically ! ! R23 R(15,21) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(15,22) 1.1235 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 98.4301 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.979 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.6273 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 95.7786 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 107.9791 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 121.6272 calculate D2E/DX2 analytically ! ! A7 A(2,4,22) 112.2882 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 134.7108 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 108.2667 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 117.0222 calculate D2E/DX2 analytically ! ! A11 A(2,7,8) 134.7106 calculate D2E/DX2 analytically ! ! A12 A(2,7,9) 108.2668 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 117.0226 calculate D2E/DX2 analytically ! ! A14 A(5,9,7) 107.5083 calculate D2E/DX2 analytically ! ! A15 A(11,10,15) 122.5199 calculate D2E/DX2 analytically ! ! A16 A(11,10,16) 121.6599 calculate D2E/DX2 analytically ! ! A17 A(15,10,16) 115.7899 calculate D2E/DX2 analytically ! ! A18 A(10,11,12) 120.5175 calculate D2E/DX2 analytically ! ! A19 A(10,11,17) 121.996 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 117.4865 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 120.5173 calculate D2E/DX2 analytically ! ! A22 A(11,12,18) 117.4858 calculate D2E/DX2 analytically ! ! A23 A(13,12,18) 121.9968 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 122.5187 calculate D2E/DX2 analytically ! ! A25 A(12,13,19) 121.6658 calculate D2E/DX2 analytically ! ! A26 A(14,13,19) 115.7854 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 114.6222 calculate D2E/DX2 analytically ! ! A28 A(13,14,20) 107.6654 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 109.353 calculate D2E/DX2 analytically ! ! A30 A(15,14,20) 137.5952 calculate D2E/DX2 analytically ! ! A31 A(15,14,23) 79.4739 calculate D2E/DX2 analytically ! ! A32 A(20,14,23) 84.0025 calculate D2E/DX2 analytically ! ! A33 A(10,15,14) 114.622 calculate D2E/DX2 analytically ! ! A34 A(10,15,21) 107.6724 calculate D2E/DX2 analytically ! ! A35 A(10,15,22) 109.3529 calculate D2E/DX2 analytically ! ! A36 A(14,15,21) 109.3557 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 108.8641 calculate D2E/DX2 analytically ! ! A38 A(21,15,22) 106.6793 calculate D2E/DX2 analytically ! ! A39 A(4,22,15) 103.5208 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.1957 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -127.1378 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 126.064 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.1219 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.9476 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -0.1311 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -67.56 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) 112.2565 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,22) 104.2569 calculate D2E/DX2 analytically ! ! D10 D(7,2,4,22) -140.4856 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 179.9926 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -0.0745 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,8) 71.0771 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,9) -108.99 calculate D2E/DX2 analytically ! ! D15 D(2,4,22,15) -30.3929 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,7) 0.0817 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,7) 179.9353 calculate D2E/DX2 analytically ! ! D18 D(2,7,9,5) -0.0093 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,5) 179.9372 calculate D2E/DX2 analytically ! ! D20 D(15,10,11,12) 1.657 calculate D2E/DX2 analytically ! ! D21 D(15,10,11,17) -178.3835 calculate D2E/DX2 analytically ! ! D22 D(16,10,11,12) 179.568 calculate D2E/DX2 analytically ! ! D23 D(16,10,11,17) -0.4725 calculate D2E/DX2 analytically ! ! D24 D(11,10,15,14) -18.0222 calculate D2E/DX2 analytically ! ! D25 D(11,10,15,21) 103.8925 calculate D2E/DX2 analytically ! ! D26 D(11,10,15,22) -140.5653 calculate D2E/DX2 analytically ! ! D27 D(16,10,15,14) 163.9525 calculate D2E/DX2 analytically ! ! D28 D(16,10,15,21) -74.1327 calculate D2E/DX2 analytically ! ! D29 D(16,10,15,22) 41.4095 calculate D2E/DX2 analytically ! ! D30 D(10,11,12,13) 7.4076 calculate D2E/DX2 analytically ! ! D31 D(10,11,12,18) -172.5437 calculate D2E/DX2 analytically ! ! D32 D(17,11,12,13) -172.5537 calculate D2E/DX2 analytically ! ! D33 D(17,11,12,18) 7.495 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) 1.6565 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,19) 179.5739 calculate D2E/DX2 analytically ! ! D36 D(18,12,13,14) -178.3944 calculate D2E/DX2 analytically ! ! D37 D(18,12,13,19) -0.477 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) -18.0217 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,20) 165.21 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,23) -105.04 calculate D2E/DX2 analytically ! ! D41 D(19,13,14,15) 163.9468 calculate D2E/DX2 analytically ! ! D42 D(19,13,14,20) -12.8215 calculate D2E/DX2 analytically ! ! D43 D(19,13,14,23) 76.9285 calculate D2E/DX2 analytically ! ! D44 D(13,14,15,10) 24.9095 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,21) -96.0837 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,22) 147.7166 calculate D2E/DX2 analytically ! ! D47 D(20,14,15,10) -159.6592 calculate D2E/DX2 analytically ! ! D48 D(20,14,15,21) 79.3476 calculate D2E/DX2 analytically ! ! D49 D(20,14,15,22) -36.8521 calculate D2E/DX2 analytically ! ! D50 D(23,14,15,10) 131.5051 calculate D2E/DX2 analytically ! ! D51 D(23,14,15,21) 10.5119 calculate D2E/DX2 analytically ! ! D52 D(23,14,15,22) -105.6878 calculate D2E/DX2 analytically ! ! D53 D(10,15,22,4) 58.6233 calculate D2E/DX2 analytically ! ! D54 D(14,15,22,4) -67.2966 calculate D2E/DX2 analytically ! ! D55 D(21,15,22,4) 174.7988 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572219 1.306318 0.081179 2 6 0 -0.769246 1.169782 0.107629 3 1 0 0.841822 0.253075 0.166048 4 1 0 -0.767512 0.081401 0.175716 5 6 0 0.930877 2.113706 -1.127809 6 8 0 1.972766 2.515245 -1.610539 7 6 0 -1.329827 1.881039 -1.084858 8 8 0 -2.449227 2.062184 -1.525227 9 8 0 -0.258489 2.441028 -1.809131 10 6 0 -1.305703 1.767929 1.662650 11 6 0 -0.644378 2.936211 1.633484 12 6 0 0.776819 2.984714 1.914214 13 6 0 1.481863 1.851433 2.061327 14 6 0 0.871527 0.507630 1.912876 15 6 0 -0.645539 0.486428 2.012174 16 1 0 -2.385527 1.710340 1.459515 17 1 0 -1.148027 3.885188 1.398563 18 1 0 1.243547 3.976736 2.000636 19 1 0 2.562477 1.866143 2.267832 20 1 0 1.708733 -0.238716 1.812345 21 1 0 -0.947016 0.222471 3.064528 22 1 0 -1.041596 -0.329394 1.349051 23 1 0 0.738743 0.044855 2.927909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090509 1.854536 0.000000 4 H 1.817756 1.090509 1.618494 0.000000 5 C 1.497385 2.303849 2.268027 2.951943 0.000000 6 O 2.506979 3.504426 3.090746 4.077184 1.216468 7 C 2.303850 1.497386 2.988494 2.268026 2.273050 8 O 3.504427 2.506978 4.118773 3.105620 3.403777 9 O 2.356038 2.356037 3.146292 3.125150 1.409230 10 C 2.498144 1.750330 3.024312 2.311925 3.592842 11 C 2.558576 2.337541 3.400203 3.207833 3.283700 12 C 2.493771 2.991329 3.243789 3.719753 3.168012 13 C 2.246239 3.057626 2.560563 3.427569 3.246993 14 C 2.020545 2.527745 1.765528 2.426076 3.439298 15 C 2.425674 2.027206 2.382200 1.884543 3.872030 16 H 3.288055 2.175354 3.769942 2.630505 4.225575 17 H 3.368281 3.030415 4.320977 4.013595 3.720557 18 H 3.356505 3.938757 4.170462 4.748508 3.654561 19 H 3.009316 4.031349 3.159136 4.318690 3.775419 20 H 2.583743 3.321190 1.924496 2.985434 3.844926 21 H 3.518973 3.110024 3.406180 2.897819 4.967790 22 H 2.624396 1.965408 2.299137 1.273024 3.999278 23 H 3.118155 3.390201 2.771616 3.137627 4.556962 6 7 8 9 10 6 O 0.000000 7 C 3.403774 0.000000 8 O 4.445961 1.216468 0.000000 9 O 2.241305 1.409228 2.241307 0.000000 10 C 4.692611 2.749941 3.399528 3.688222 0.000000 11 C 4.189313 2.995432 3.741505 3.499388 1.342790 12 C 3.751610 3.827596 4.805017 3.902660 2.425025 13 C 3.763540 4.219592 5.325529 4.284494 2.817169 14 C 4.202106 3.964672 5.026390 4.343765 2.528101 15 C 4.908734 3.464794 4.271943 4.309599 1.483317 16 H 5.391459 2.759978 3.006083 3.967650 1.100273 17 H 4.546514 3.196411 3.683071 3.628523 2.139483 18 H 3.963370 4.531498 5.452871 4.373653 3.389946 19 H 3.976287 5.137196 6.288315 4.990989 3.916466 20 H 4.401153 4.703190 5.807078 4.915900 3.624342 21 H 5.969773 4.484953 5.167885 5.398946 2.117159 22 H 5.092889 3.300455 3.995315 4.273477 2.137021 23 H 5.312546 4.873690 5.836367 5.401450 2.957976 11 12 13 14 15 11 C 0.000000 12 C 1.449469 0.000000 13 C 2.425014 1.342780 0.000000 14 C 2.876462 2.478895 1.483359 0.000000 15 C 2.478880 2.876479 2.528141 1.520460 0.000000 16 H 2.136499 3.439653 3.916477 3.501493 2.197942 17 H 1.099731 2.186728 3.389947 3.968755 3.490069 18 H 2.186722 1.099732 2.139484 3.490100 3.968757 19 H 3.439675 2.136545 1.100267 2.197923 3.501477 20 H 3.955918 3.356985 2.117117 1.126078 2.471510 21 H 3.082834 3.453232 3.091825 2.171340 1.126060 22 H 3.301948 3.822218 3.410453 2.162995 1.123458 23 H 3.456660 3.109951 2.137034 1.123425 1.717496 16 17 18 19 20 16 H 0.000000 17 H 2.503016 0.000000 18 H 4.312719 2.467894 0.000000 19 H 5.016014 4.312773 2.503112 0.000000 20 H 4.548217 5.033774 4.245219 2.316631 0.000000 21 H 2.618995 4.028814 4.474923 3.956377 2.972147 22 H 2.445172 4.216216 4.918251 4.319014 2.790551 23 H 3.832895 4.543892 4.071160 2.660601 1.505250 21 22 23 21 H 0.000000 22 H 1.804539 0.000000 23 H 1.700586 2.408830 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 0.026133 0.557371 -0.633989 2 6 0 -0.271399 -0.756207 -0.564311 3 1 0 0.400776 0.582345 -1.657820 4 1 0 0.024738 -0.990283 -1.587405 5 6 0 -1.189731 1.329071 -0.223724 6 8 0 -1.456582 2.510809 -0.113815 7 6 0 -1.692129 -0.884802 -0.109168 8 8 0 -2.438497 -1.819453 0.112542 9 8 0 -2.212348 0.410258 0.086061 10 6 0 0.924526 -1.488512 0.483138 11 6 0 0.821755 -0.614069 1.496978 12 6 0 1.448063 0.690230 1.410358 13 6 0 2.012420 1.100803 0.263193 14 6 0 1.998706 0.278445 -0.971268 15 6 0 1.699195 -1.195313 -0.747371 16 1 0 0.462638 -2.485958 0.531735 17 1 0 0.266729 -0.850552 2.416450 18 1 0 1.440615 1.317828 2.313395 19 1 0 2.486812 2.089564 0.174361 20 1 0 2.282246 0.948038 -1.831095 21 1 0 2.666965 -1.767797 -0.686592 22 1 0 1.144811 -1.592999 -1.639930 23 1 0 3.017850 -0.165193 -1.134405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2793816 0.8837463 0.6709747 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 431.6812014597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 35.453579 Diff= 0.311D+02 RMSDP= 0.188D+00. It= 2 PL= 0.107D+00 DiagD=T ESCF= 9.637907 Diff=-0.258D+02 RMSDP= 0.909D-02. It= 3 PL= 0.468D-01 DiagD=T ESCF= 7.498330 Diff=-0.214D+01 RMSDP= 0.556D-02. It= 4 PL= 0.108D-01 DiagD=F ESCF= 6.950076 Diff=-0.548D+00 RMSDP= 0.110D-02. It= 5 PL= 0.498D-02 DiagD=F ESCF= 7.108323 Diff= 0.158D+00 RMSDP= 0.600D-03. It= 6 PL= 0.283D-02 DiagD=F ESCF= 7.102548 Diff=-0.577D-02 RMSDP= 0.823D-03. It= 7 PL= 0.138D-02 DiagD=F ESCF= 7.095503 Diff=-0.705D-02 RMSDP= 0.106D-03. It= 8 PL= 0.740D-03 DiagD=F ESCF= 7.099004 Diff= 0.350D-02 RMSDP= 0.640D-04. It= 9 PL= 0.565D-03 DiagD=F ESCF= 7.098943 Diff=-0.607D-04 RMSDP= 0.150D-03. It= 10 PL= 0.102D-03 DiagD=F ESCF= 7.098752 Diff=-0.192D-03 RMSDP= 0.715D-05. It= 11 PL= 0.436D-04 DiagD=F ESCF= 7.098884 Diff= 0.133D-03 RMSDP= 0.391D-05. It= 12 PL= 0.322D-04 DiagD=F ESCF= 7.098884 Diff=-0.262D-06 RMSDP= 0.675D-05. It= 13 PL= 0.938D-05 DiagD=F ESCF= 7.098883 Diff=-0.466D-06 RMSDP= 0.755D-06. It= 14 PL= 0.559D-05 DiagD=F ESCF= 7.098884 Diff= 0.265D-06 RMSDP= 0.481D-06. It= 15 PL= 0.425D-05 DiagD=F ESCF= 7.098884 Diff=-0.372D-08 RMSDP= 0.113D-05. It= 16 PL= 0.785D-06 DiagD=F ESCF= 7.098884 Diff=-0.115D-07 RMSDP= 0.758D-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= 17 J= 13 Difference= 1.4144281260D-04 Max difference between analytic and numerical forces: I= 17 Difference= 1.6345462510D-04 Energy= 0.260884275938 NIter= 17. Dipole moment= 2.344964 -0.482252 -0.587951 ********************************************************************** 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 -- -1.63219 -1.49561 -1.44232 -1.36827 -1.27255 Alpha occ. eigenvalues -- -1.22537 -1.17910 -0.95719 -0.92296 -0.88016 Alpha occ. eigenvalues -- -0.83696 -0.80308 -0.69734 -0.67437 -0.65159 Alpha occ. eigenvalues -- -0.63868 -0.62606 -0.59760 -0.59055 -0.56963 Alpha occ. eigenvalues -- -0.55483 -0.55068 -0.54436 -0.53507 -0.52134 Alpha occ. eigenvalues -- -0.46718 -0.46149 -0.45404 -0.45097 -0.42665 Alpha occ. eigenvalues -- -0.42139 -0.40656 -0.36353 -0.31936 Alpha virt. eigenvalues -- -0.05468 0.00764 0.02726 0.05385 0.06057 Alpha virt. eigenvalues -- 0.06799 0.08038 0.10327 0.10646 0.10955 Alpha virt. eigenvalues -- 0.11416 0.12367 0.12954 0.13388 0.13601 Alpha virt. eigenvalues -- 0.13957 0.13993 0.14662 0.15048 0.15797 Alpha virt. eigenvalues -- 0.16036 0.16535 0.17608 0.18080 0.19012 Alpha virt. eigenvalues -- 0.19889 0.22770 0.23691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311466 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211769 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844584 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.818730 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.670628 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.260951 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.680693 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.253459 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260366 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058606 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.118506 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161128 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.983111 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.167302 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.105738 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850630 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851248 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852455 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.861407 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857988 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.926018 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.910098 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.983118 Mulliken atomic charges: 1 1 C -0.311466 2 C -0.211769 3 H 0.155416 4 H 0.181270 5 C 0.329372 6 O -0.260951 7 C 0.319307 8 O -0.253459 9 O -0.260366 10 C -0.058606 11 C -0.118506 12 C -0.161128 13 C 0.016889 14 C -0.167302 15 C -0.105738 16 H 0.149370 17 H 0.148752 18 H 0.147545 19 H 0.138593 20 H 0.142012 21 H 0.073982 22 H 0.089902 23 H 0.016882 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.156050 2 C -0.030500 3 H 0.000000 4 H 0.000000 5 C 0.329372 6 O -0.260951 7 C 0.319307 8 O -0.253459 9 O -0.260366 10 C 0.090764 11 C 0.030247 12 C -0.013583 13 C 0.155482 14 C -0.008409 15 C 0.058146 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.375430 2 C -0.159575 3 H 0.085864 4 H 0.158107 5 C 1.205425 6 O -0.748328 7 C 1.099134 8 O -0.726586 9 O -0.863364 10 C -0.219248 11 C -0.024591 12 C -0.337255 13 C 0.158646 14 C 0.013874 15 C 0.097711 16 H 0.135179 17 H 0.133330 18 H 0.133109 19 H 0.116071 20 H 0.114081 21 H 0.010661 22 H 0.020969 23 H -0.027137 Sum of APT charges= 0.00064 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.289566 2 C -0.001468 3 H 0.000000 4 H 0.000000 5 C 1.205425 6 O -0.748328 7 C 1.099134 8 O -0.726586 9 O -0.863364 10 C -0.084069 11 C 0.108738 12 C -0.204146 13 C 0.274717 14 C 0.100817 15 C 0.129340 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.129072198 0.025491633 -0.116787780 2 6 -0.109793310 0.049727669 -0.081225297 3 1 0.061633081 -0.012386046 -0.025504497 4 1 -0.055270444 -0.030026070 -0.040248313 5 6 0.010124466 0.000869706 0.016650546 6 8 0.003335819 0.002640244 -0.005113441 7 6 -0.004437091 0.009430483 -0.002197636 8 8 -0.003455032 0.000397650 -0.002734089 9 8 -0.005518512 -0.000915838 0.000137062 10 6 -0.034314119 -0.062255698 -0.059675852 11 6 0.069362430 0.093893323 0.048505693 12 6 -0.068657065 0.044419855 0.000404713 13 6 0.013062210 -0.033639238 -0.027223708 14 6 0.024580425 -0.013385108 0.157439789 15 6 -0.020714099 -0.039400554 0.084208290 16 1 -0.013558696 0.004329016 0.015600267 17 1 -0.001257579 0.001514670 0.001921808 18 1 0.000812021 0.000716085 -0.001825262 19 1 0.002575438 0.000497019 -0.003210159 20 1 -0.010207041 -0.007564302 -0.041972668 21 1 -0.005834587 -0.000887740 0.003094963 22 1 -0.013510489 -0.027844331 0.033388885 23 1 0.031969976 -0.005622428 0.046366686 ------------------------------------------------------------------- Cartesian Forces: Max 0.157439789 RMS 0.044806929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.615905863 RMS 0.081490525 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.14342 -0.09319 -0.00775 -0.00037 0.00520 Eigenvalues --- 0.00582 0.01176 0.01323 0.01706 0.02236 Eigenvalues --- 0.02470 0.02971 0.03357 0.04155 0.04581 Eigenvalues --- 0.04696 0.05234 0.05662 0.06839 0.07732 Eigenvalues --- 0.08258 0.09044 0.10073 0.10982 0.11478 Eigenvalues --- 0.11547 0.11614 0.11963 0.12314 0.13647 Eigenvalues --- 0.15925 0.16819 0.17204 0.18966 0.25229 Eigenvalues --- 0.28825 0.29410 0.29909 0.31257 0.32019 Eigenvalues --- 0.33014 0.33157 0.35204 0.35400 0.35744 Eigenvalues --- 0.36737 0.36846 0.38732 0.39701 0.41659 Eigenvalues --- 0.42031 0.45841 0.46934 0.53889 0.57080 Eigenvalues --- 0.65770 0.72780 0.87687 1.07890 1.19095 Eigenvalues --- 1.20679 1.34766 5.874801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19894 0.02327 0.00214 -0.00170 0.02864 R6 R7 R8 R9 R10 1 0.05265 0.00353 -0.00547 0.00276 -0.00881 R11 R12 R13 R14 R15 1 0.20565 0.02360 0.02047 -0.20680 -0.00160 R16 R17 R18 R19 R20 1 0.13960 -0.00012 0.00421 0.00163 -0.01516 R21 R22 R23 R24 A1 1 0.00362 0.00694 -0.00508 -0.04102 -0.02894 A2 A3 A4 A5 A6 1 -0.03334 -0.07461 -0.07192 -0.03666 -0.07127 A7 A8 A9 A10 A11 1 0.03617 -0.01943 0.02941 -0.00998 -0.01608 A12 A13 A14 A15 A16 1 0.02053 -0.00445 0.02007 0.02046 -0.04821 A17 A18 A19 A20 A21 1 0.02146 -0.01235 -0.03731 0.04961 -0.03249 A22 A23 A24 A25 A26 1 0.04912 -0.01659 0.07529 -0.04801 -0.02477 A27 A28 A29 A30 A31 1 -0.01953 0.00281 0.04539 0.02025 0.02838 A32 A33 A34 A35 A36 1 -0.01089 -0.03306 0.08370 -0.01788 -0.01322 A37 A38 A39 D1 D2 1 -0.04116 0.02713 -0.19708 0.00231 0.12883 D3 D4 D5 D6 D7 1 -0.11202 0.01449 0.01721 0.01614 -0.09280 D8 D9 D10 D11 D12 1 -0.09387 -0.08772 -0.21432 -0.03705 -0.04065 D13 D14 D15 D16 D17 1 0.12377 0.12017 0.41305 -0.04130 -0.04219 D18 D19 D20 D21 D22 1 0.05004 0.04715 0.19647 0.11871 -0.01933 D23 D24 D25 D26 D27 1 -0.09710 -0.17774 -0.15474 -0.08669 0.02764 D28 D29 D30 D31 D32 1 0.05063 0.11868 -0.04209 -0.09456 0.03229 D33 D34 D35 D36 D37 1 -0.02018 -0.13109 -0.04527 -0.07618 0.00964 D38 D39 D40 D41 D42 1 0.13278 0.08328 0.08660 0.05227 0.00277 D43 D44 D45 D46 D47 1 0.00610 -0.00430 -0.08027 -0.08236 0.06405 D48 D49 D50 D51 D52 1 -0.01192 -0.01401 0.05882 -0.01715 -0.01923 D53 D54 D55 1 -0.31817 -0.23647 -0.21430 RFO step: Lambda0=1.167616435D-05 Lambda=-2.50626372D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.11815548 RMS(Int)= 0.00280106 Iteration 2 RMS(Cart)= 0.00505027 RMS(Int)= 0.00041926 Iteration 3 RMS(Cart)= 0.00002118 RMS(Int)= 0.00041913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54859 0.20908 0.00000 0.04565 0.04568 2.59427 R2 2.06076 0.02522 0.00000 0.00003 0.00003 2.06080 R3 2.82965 -0.01291 0.00000 -0.01858 -0.01858 2.81106 R4 2.06076 0.08851 0.00000 0.06530 0.06530 2.12607 R5 2.82965 0.02288 0.00000 -0.00391 -0.00388 2.82577 R6 2.40567 0.25702 0.00000 0.10800 0.10800 2.51367 R7 2.29879 0.00576 0.00000 0.00280 0.00280 2.30159 R8 2.66306 -0.00718 0.00000 0.00510 0.00506 2.66812 R9 2.29879 0.00423 0.00000 0.00322 0.00322 2.30201 R10 2.66305 -0.00030 0.00000 -0.00628 -0.00630 2.65676 R11 2.53750 0.08673 0.00000 0.01504 0.01498 2.55249 R12 2.80306 0.03318 0.00000 0.00406 0.00396 2.80703 R13 2.07922 0.01020 0.00000 0.00144 0.00144 2.08066 R14 2.73910 -0.04208 0.00000 -0.01787 -0.01785 2.72125 R15 2.07819 0.00147 0.00000 0.00093 0.00093 2.07912 R16 2.53749 0.05902 0.00000 0.01244 0.01247 2.54995 R17 2.07819 0.00085 0.00000 0.00091 0.00091 2.07911 R18 2.80314 0.01181 0.00000 -0.01330 -0.01329 2.78985 R19 2.07920 0.00193 0.00000 0.00162 0.00162 2.08082 R20 2.87325 0.02805 0.00000 -0.00643 -0.00634 2.86692 R21 2.12798 0.00117 0.00000 -0.00587 -0.00587 2.12211 R22 2.12297 0.04043 0.00000 0.03090 0.03090 2.15387 R23 2.12794 0.00466 0.00000 0.00074 0.00074 2.12868 R24 2.12303 0.11508 0.00000 0.01295 0.01295 2.13598 A1 1.71793 0.04294 0.00000 0.05462 0.05458 1.77251 A2 1.88459 0.01154 0.00000 0.00188 0.00177 1.88636 A3 2.12280 -0.03628 0.00000 -0.00921 -0.00980 2.11300 A4 1.67165 0.04270 0.00000 0.08864 0.08879 1.76044 A5 1.88459 -0.07760 0.00000 -0.01418 -0.01416 1.87043 A6 2.12280 0.00313 0.00000 -0.01798 -0.01863 2.10417 A7 1.95980 0.37921 0.00000 0.07059 0.07059 2.03039 A8 2.35115 0.00241 0.00000 0.00666 0.00668 2.35783 A9 1.88961 0.00258 0.00000 0.00097 0.00091 1.89052 A10 2.04242 -0.00499 0.00000 -0.00761 -0.00759 2.03483 A11 2.35114 -0.01776 0.00000 -0.00303 -0.00305 2.34809 A12 1.88961 0.03774 0.00000 0.00714 0.00712 1.89673 A13 2.04243 -0.01998 0.00000 -0.00413 -0.00415 2.03828 A14 1.87637 0.02569 0.00000 0.00417 0.00408 1.88045 A15 2.13838 -0.00051 0.00000 -0.00316 -0.00339 2.13499 A16 2.12337 -0.00276 0.00000 0.00189 0.00196 2.12532 A17 2.02091 0.00256 0.00000 0.00090 0.00097 2.02189 A18 2.10343 -0.00943 0.00000 -0.00489 -0.00500 2.09842 A19 2.12923 0.00456 0.00000 -0.00003 -0.00004 2.12920 A20 2.05053 0.00487 0.00000 0.00491 0.00491 2.05543 A21 2.10342 0.00546 0.00000 0.00457 0.00452 2.10795 A22 2.05051 -0.00263 0.00000 0.00008 0.00009 2.05061 A23 2.12925 -0.00282 0.00000 -0.00464 -0.00463 2.12462 A24 2.13835 0.01930 0.00000 0.00688 0.00681 2.14516 A25 2.12347 -0.01003 0.00000 -0.00599 -0.00599 2.11748 A26 2.02084 -0.00906 0.00000 -0.00062 -0.00059 2.02025 A27 2.00054 -0.01128 0.00000 -0.00069 -0.00116 1.99938 A28 1.87912 0.01758 0.00000 0.03881 0.03838 1.91750 A29 1.90857 -0.01378 0.00000 -0.01871 -0.01910 1.88947 A30 2.40149 -0.00447 0.00000 -0.03411 -0.03518 2.36631 A31 1.38708 0.04026 0.00000 0.05789 0.05895 1.44603 A32 1.46612 -0.01195 0.00000 -0.01063 -0.00848 1.45764 A33 2.00053 0.00769 0.00000 0.00838 0.00851 2.00904 A34 1.87924 -0.00326 0.00000 0.00003 -0.00024 1.87900 A35 1.90857 -0.01647 0.00000 -0.01585 -0.01563 1.89294 A36 1.90862 -0.02636 0.00000 -0.00308 -0.00307 1.90555 A37 1.90004 0.06588 0.00000 0.00357 0.00346 1.90349 A38 1.86190 -0.03177 0.00000 0.00694 0.00696 1.86886 A39 1.80678 0.61591 0.00000 0.04138 0.04138 1.84816 D1 -0.02087 0.02318 0.00000 -0.00280 -0.00277 -0.02363 D2 -2.21897 0.02741 0.00000 -0.01974 -0.02041 -2.23939 D3 2.20023 0.00927 0.00000 0.01597 0.01672 2.21695 D4 0.00213 0.01350 0.00000 -0.00097 -0.00093 0.00120 D5 -3.14068 -0.01694 0.00000 -0.01950 -0.01944 3.12307 D6 -0.00229 -0.01467 0.00000 -0.01245 -0.01236 -0.01465 D7 -1.17914 0.02707 0.00000 0.04858 0.04845 -1.13070 D8 1.95925 0.02934 0.00000 0.05564 0.05553 2.01478 D9 1.81963 0.19943 0.00000 0.00897 0.00893 1.82855 D10 -2.45194 0.13547 0.00000 0.04873 0.04877 -2.40316 D11 3.14146 -0.00361 0.00000 0.02747 0.02732 -3.11440 D12 -0.00130 -0.00813 0.00000 0.01409 0.01401 0.01271 D13 1.24053 -0.00165 0.00000 -0.06687 -0.06668 1.17385 D14 -1.90223 -0.00617 0.00000 -0.08025 -0.07999 -1.98222 D15 -0.53046 0.08350 0.00000 0.00310 0.00310 -0.52736 D16 0.00143 0.00928 0.00000 0.02106 0.02101 0.02244 D17 3.14046 0.01110 0.00000 0.02672 0.02663 -3.11610 D18 -0.00016 -0.00116 0.00000 -0.02161 -0.02161 -0.02177 D19 3.14050 -0.00478 0.00000 -0.03229 -0.03224 3.10825 D20 0.02892 0.00616 0.00000 0.02509 0.02521 0.05413 D21 -3.11338 0.00565 0.00000 0.00783 0.00789 -3.10549 D22 3.13405 -0.01817 0.00000 0.01202 0.01199 -3.13714 D23 -0.00825 -0.01867 0.00000 -0.00523 -0.00532 -0.01357 D24 -0.31455 0.01211 0.00000 -0.00362 -0.00376 -0.31831 D25 1.81327 -0.01905 0.00000 -0.00203 -0.00223 1.81103 D26 -2.45333 -0.06692 0.00000 -0.00207 -0.00225 -2.45558 D27 2.86151 0.03520 0.00000 0.00870 0.00869 2.87020 D28 -1.29386 0.00404 0.00000 0.01030 0.01022 -1.28364 D29 0.72273 -0.04383 0.00000 0.01025 0.01020 0.73294 D30 0.12929 -0.01019 0.00000 -0.01448 -0.01446 0.11483 D31 -3.01146 -0.00867 0.00000 -0.02040 -0.02068 -3.03213 D32 -3.01163 -0.00971 0.00000 0.00201 0.00214 -3.00949 D33 0.13081 -0.00819 0.00000 -0.00391 -0.00408 0.12674 D34 0.02891 -0.00828 0.00000 -0.02055 -0.02098 0.00794 D35 3.13416 -0.00122 0.00000 -0.01111 -0.01169 3.12246 D36 -3.11357 -0.00987 0.00000 -0.01436 -0.01449 -3.12806 D37 -0.00833 -0.00282 0.00000 -0.00491 -0.00521 -0.01353 D38 -0.31454 0.02784 0.00000 0.04120 0.04167 -0.27287 D39 2.88346 0.00283 0.00000 -0.01268 -0.01418 2.86927 D40 -1.83329 -0.00860 0.00000 -0.01679 -0.01704 -1.85034 D41 2.86141 0.02124 0.00000 0.03239 0.03298 2.89439 D42 -0.22378 -0.00377 0.00000 -0.02149 -0.02287 -0.24665 D43 1.34266 -0.01521 0.00000 -0.02560 -0.02573 1.31693 D44 0.43475 -0.03183 0.00000 -0.02832 -0.02846 0.40629 D45 -1.67698 -0.01321 0.00000 -0.03180 -0.03170 -1.70868 D46 2.57814 0.00251 0.00000 -0.04039 -0.04026 2.53788 D47 -2.78658 0.00441 0.00000 0.05190 0.05053 -2.73604 D48 1.38488 0.02302 0.00000 0.04842 0.04730 1.43217 D49 -0.64319 0.03874 0.00000 0.03983 0.03874 -0.60445 D50 2.29520 -0.02933 0.00000 -0.02441 -0.02403 2.27116 D51 0.18347 -0.01072 0.00000 -0.02788 -0.02727 0.15620 D52 -1.84460 0.00500 0.00000 -0.03647 -0.03583 -1.88043 D53 1.02317 -0.00616 0.00000 -0.01323 -0.01308 1.01009 D54 -1.17455 -0.04956 0.00000 -0.01548 -0.01555 -1.19010 D55 3.05082 -0.03544 0.00000 -0.01749 -0.01757 3.03324 Item Value Threshold Converged? Maximum Force 0.615906 0.000450 NO RMS Force 0.081491 0.000300 NO Maximum Displacement 0.471681 0.001800 NO RMS Displacement 0.119885 0.001200 NO Predicted change in Energy=-1.101400D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615272 1.416594 -0.072674 2 6 0 -0.740066 1.210570 -0.000054 3 1 0 0.998345 0.407698 0.084279 4 1 0 -0.777136 0.097512 0.159632 5 6 0 0.902592 2.160010 -1.328695 6 8 0 1.906115 2.600363 -1.860141 7 6 0 -1.345839 1.823944 -1.221870 8 8 0 -2.482723 1.948531 -1.641292 9 8 0 -0.316976 2.371871 -2.007846 10 6 0 -1.299382 1.779927 1.728731 11 6 0 -0.616457 2.945279 1.730960 12 6 0 0.793899 2.958574 2.021450 13 6 0 1.480243 1.805655 2.164732 14 6 0 0.852819 0.476339 2.027647 15 6 0 -0.663180 0.485768 2.084893 16 1 0 -2.376927 1.739864 1.506076 17 1 0 -1.101016 3.905343 1.498638 18 1 0 1.283856 3.939181 2.115406 19 1 0 2.562208 1.805204 2.369232 20 1 0 1.645913 -0.309042 1.904169 21 1 0 -0.995853 0.216806 3.126948 22 1 0 -1.063728 -0.312525 1.392150 23 1 0 0.747329 0.022278 3.067739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372829 0.000000 3 H 1.090528 1.916713 0.000000 4 H 1.932031 1.125065 1.803947 0.000000 5 C 1.487551 2.316257 2.253055 3.048032 0.000000 6 O 2.502524 3.520472 3.067996 4.188507 1.217951 7 C 2.309229 1.495334 3.034299 2.283098 2.275916 8 O 3.512989 2.505015 4.179664 3.094935 3.406288 9 O 2.350857 2.357722 3.156743 3.175282 1.411906 10 C 2.653860 1.904127 3.141144 2.359096 3.786952 11 C 2.665920 2.453753 3.429061 3.256481 3.505089 12 C 2.606716 3.081403 3.209580 3.757685 3.445721 13 C 2.430130 3.157562 2.552410 3.468997 3.558551 14 C 2.313408 2.681035 1.950018 2.507936 3.755297 15 C 2.675065 2.208677 2.601772 1.967323 4.111850 16 H 3.398560 2.286459 3.897260 2.658865 4.355192 17 H 3.407130 3.104539 4.317551 4.049371 3.880005 18 H 3.405605 4.002093 4.083916 4.778197 3.895208 19 H 3.147140 4.107569 3.101565 4.353133 4.068769 20 H 2.819211 3.410012 2.060355 3.013281 4.135233 21 H 3.777936 3.291069 3.642952 2.977756 5.218514 22 H 2.820390 2.088733 2.545857 1.330174 4.169273 23 H 3.438568 3.610503 3.018707 3.284317 4.891077 6 7 8 9 10 6 O 0.000000 7 C 3.403736 0.000000 8 O 4.442373 1.218172 0.000000 9 O 2.239679 1.405895 2.236970 0.000000 10 C 4.881428 2.951295 3.575720 3.908647 0.000000 11 C 4.402084 3.241696 3.981022 3.794358 1.350717 12 C 4.053652 4.047837 5.017182 4.220603 2.420066 13 C 4.124626 4.410912 5.496483 4.578319 2.813730 14 C 4.553659 4.148433 5.172456 4.609410 2.533903 15 C 5.161016 3.631999 4.397143 4.519707 1.485414 16 H 5.515100 2.917516 3.156051 4.121950 1.101037 17 H 4.693315 3.434140 3.949352 3.906620 2.147017 18 H 4.240828 4.746255 5.680016 4.692583 3.388955 19 H 4.353199 5.307466 6.446408 5.269690 3.914430 20 H 4.764701 4.824140 5.891737 5.132649 3.615154 21 H 6.242902 4.649473 5.286376 5.609928 2.119078 22 H 5.280368 3.387799 4.040753 4.395860 2.132411 23 H 5.680961 5.101773 6.026496 5.693407 3.011860 11 12 13 14 15 11 C 0.000000 12 C 1.440023 0.000000 13 C 2.425500 1.349378 0.000000 14 C 2.888332 2.482942 1.476325 0.000000 15 C 2.485286 2.870866 2.518479 1.517108 0.000000 16 H 2.145426 3.435841 3.913556 3.507106 2.201072 17 H 1.100224 2.181835 3.393415 3.981882 3.496982 18 H 2.178722 1.100216 2.143113 3.490669 3.964586 19 H 3.436725 2.139657 1.101122 2.191934 3.496411 20 H 3.967232 3.378905 2.137121 1.122973 2.448733 21 H 3.088250 3.455811 3.095376 2.166427 1.126451 22 H 3.305772 3.814038 3.399317 2.167790 1.130311 23 H 3.491536 3.117487 2.129088 1.139776 1.780545 16 17 18 19 20 16 H 0.000000 17 H 2.513424 0.000000 18 H 4.313886 2.463567 0.000000 19 H 5.014416 4.311349 2.500494 0.000000 20 H 4.532079 5.046891 4.268853 2.350727 0.000000 21 H 2.618072 4.033331 4.480666 3.969501 2.958147 22 H 2.439216 4.219376 4.910321 4.311250 2.757595 23 H 3.892283 4.577843 4.066562 2.638280 1.507024 21 22 23 21 H 0.000000 22 H 1.815028 0.000000 23 H 1.755001 2.489903 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 -0.144786 0.636038 -0.570200 2 6 0 -0.312712 -0.725355 -0.514800 3 1 0 0.272664 0.764199 -1.569480 4 1 0 0.041206 -1.024594 -1.539969 5 6 0 -1.432211 1.275928 -0.188251 6 8 0 -1.820714 2.423114 -0.060054 7 6 0 -1.724975 -0.979107 -0.093914 8 8 0 -2.383023 -1.979411 0.130379 9 8 0 -2.373023 0.256879 0.076119 10 6 0 1.128276 -1.424065 0.515277 11 6 0 1.051812 -0.517868 1.513975 12 6 0 1.615921 0.796286 1.345315 13 6 0 2.108955 1.188080 0.151902 14 6 0 2.097774 0.322309 -1.043862 15 6 0 1.842067 -1.145368 -0.757234 16 1 0 0.702186 -2.434375 0.615301 17 1 0 0.550375 -0.741943 2.467307 18 1 0 1.622807 1.462239 2.221064 19 1 0 2.526071 2.196957 0.008198 20 1 0 2.287518 0.938796 -1.963106 21 1 0 2.825958 -1.692865 -0.724123 22 1 0 1.243890 -1.588811 -1.607615 23 1 0 3.160671 -0.045523 -1.228366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2768541 0.7877027 0.6113305 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 421.1396146286 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= 18.850517 Diff= 0.145D+02 RMSDP= 0.188D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 5.294978 Diff=-0.136D+02 RMSDP= 0.569D-02. It= 3 PL= 0.173D-01 DiagD=F ESCF= 4.287293 Diff=-0.101D+01 RMSDP= 0.316D-02. It= 4 PL= 0.475D-02 DiagD=F ESCF= 4.087417 Diff=-0.200D+00 RMSDP= 0.723D-03. It= 5 PL= 0.235D-02 DiagD=F ESCF= 4.136638 Diff= 0.492D-01 RMSDP= 0.476D-03. It= 6 PL= 0.116D-02 DiagD=F ESCF= 4.132844 Diff=-0.379D-02 RMSDP= 0.765D-03. It= 7 PL= 0.505D-03 DiagD=F ESCF= 4.126483 Diff=-0.636D-02 RMSDP= 0.131D-03. It= 8 PL= 0.431D-03 DiagD=F ESCF= 4.129349 Diff= 0.287D-02 RMSDP= 0.930D-04. 3-point extrapolation. It= 9 PL= 0.303D-03 DiagD=F ESCF= 4.129215 Diff=-0.134D-03 RMSDP= 0.224D-03. It= 10 PL= 0.118D-02 DiagD=F ESCF= 4.129145 Diff=-0.698D-04 RMSDP= 0.109D-03. It= 11 PL= 0.340D-03 DiagD=F ESCF= 4.129281 Diff= 0.136D-03 RMSDP= 0.814D-04. It= 12 PL= 0.257D-03 DiagD=F ESCF= 4.129178 Diff=-0.102D-03 RMSDP= 0.213D-03. It= 13 PL= 0.190D-04 DiagD=F ESCF= 4.128767 Diff=-0.411D-03 RMSDP= 0.499D-05. It= 14 PL= 0.260D-04 DiagD=F ESCF= 4.129059 Diff= 0.292D-03 RMSDP= 0.287D-05. It= 15 PL= 0.131D-04 DiagD=F ESCF= 4.129059 Diff=-0.115D-06 RMSDP= 0.266D-05. It= 16 PL= 0.539D-05 DiagD=F ESCF= 4.129059 Diff=-0.859D-07 RMSDP= 0.890D-06. It= 17 PL= 0.392D-05 DiagD=F ESCF= 4.129059 Diff= 0.122D-07 RMSDP= 0.646D-06. 3-point extrapolation. It= 18 PL= 0.284D-05 DiagD=F ESCF= 4.129059 Diff=-0.650D-08 RMSDP= 0.155D-05. It= 19 PL= 0.111D-04 DiagD=F ESCF= 4.129059 Diff=-0.335D-08 RMSDP= 0.767D-06. It= 20 PL= 0.328D-05 DiagD=F ESCF= 4.129059 Diff= 0.652D-08 RMSDP= 0.564D-06. It= 21 PL= 0.238D-05 DiagD=F ESCF= 4.129059 Diff=-0.489D-08 RMSDP= 0.140D-05. It= 22 PL= 0.126D-06 DiagD=F ESCF= 4.129059 Diff=-0.181D-07 RMSDP= 0.522D-07. Energy= 0.151743089566 NIter= 23. Dipole moment= 2.614673 -0.394134 -0.695439 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050423483 -0.004384393 -0.068189063 2 6 -0.034218467 0.004268089 -0.068221538 3 1 0.049354990 0.001547673 -0.005792982 4 1 -0.038432546 0.001576489 -0.027491314 5 6 0.010491380 0.008765778 0.017799959 6 8 0.000886901 0.000434380 -0.004177049 7 6 -0.009278418 0.013923608 0.006540556 8 8 -0.001811981 -0.001528454 -0.002386675 9 8 -0.003973070 -0.000830041 -0.000358162 10 6 -0.019087880 -0.028683712 -0.032436528 11 6 0.033816179 0.047679895 0.031139216 12 6 -0.033144232 0.021376198 -0.000048481 13 6 0.005203589 -0.015319299 -0.026327299 14 6 0.008984574 -0.006558371 0.120369408 15 6 -0.015227985 -0.024758627 0.032940474 16 1 -0.007596244 0.002479638 0.009733984 17 1 -0.001185345 0.000789732 0.001384655 18 1 0.001053340 0.000240842 -0.001101313 19 1 0.001531362 0.000689684 -0.001811008 20 1 -0.011192068 -0.004608876 -0.044203243 21 1 -0.005035734 -0.000344274 0.000957933 22 1 -0.008781736 -0.018237205 0.028538463 23 1 0.027219910 0.001481242 0.033140007 ------------------------------------------------------------------- Cartesian Forces: Max 0.120369408 RMS 0.026831962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.326436810 RMS 0.044425587 Search for a saddle point. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.14518 -0.09787 -0.00985 -0.00140 0.00501 Eigenvalues --- 0.00632 0.01171 0.01340 0.02014 0.02249 Eigenvalues --- 0.02505 0.02942 0.03937 0.04342 0.04612 Eigenvalues --- 0.05180 0.05617 0.05660 0.06268 0.07675 Eigenvalues --- 0.08010 0.09005 0.10050 0.10900 0.11434 Eigenvalues --- 0.11598 0.11813 0.12047 0.12448 0.13455 Eigenvalues --- 0.16395 0.17046 0.17564 0.19028 0.25239 Eigenvalues --- 0.29355 0.29419 0.29961 0.31305 0.32271 Eigenvalues --- 0.33032 0.33298 0.35198 0.35394 0.35737 Eigenvalues --- 0.36745 0.36844 0.38730 0.40063 0.41643 Eigenvalues --- 0.41899 0.45865 0.47306 0.53998 0.57759 Eigenvalues --- 0.65823 0.72777 0.87596 1.07837 1.19123 Eigenvalues --- 1.20666 1.40332 5.812491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.21165 0.02511 0.00277 -0.00368 0.03156 R6 R7 R8 R9 R10 1 0.02987 0.00376 -0.00768 0.00272 -0.00889 R11 R12 R13 R14 R15 1 0.21259 0.02507 0.02213 -0.21162 -0.00199 R16 R17 R18 R19 R20 1 0.14337 -0.00021 0.00658 0.00166 -0.01145 R21 R22 R23 R24 A1 1 0.00443 0.00202 -0.00469 -0.04496 -0.04549 A2 A3 A4 A5 A6 1 -0.03240 -0.07593 -0.10807 -0.04252 -0.05707 A7 A8 A9 A10 A11 1 0.00715 -0.02205 0.03013 -0.00807 -0.01894 A12 A13 A14 A15 A16 1 0.02454 -0.00560 0.02171 0.01761 -0.04979 A17 A18 A19 A20 A21 1 0.02347 -0.01575 -0.03580 0.05049 -0.03282 A22 A23 A24 A25 A26 1 0.04894 -0.01635 0.07846 -0.04984 -0.02686 A27 A28 A29 A30 A31 1 -0.03102 -0.01872 0.05820 0.04976 0.00509 A32 A33 A34 A35 A36 1 -0.01459 -0.03035 0.08458 -0.02676 -0.01197 A37 A38 A39 D1 D2 1 -0.04033 0.03064 -0.19849 0.00488 0.14790 D3 D4 D5 D6 D7 1 -0.12735 0.01567 0.02354 0.02187 -0.11474 D8 D9 D10 D11 D12 1 -0.11640 -0.05095 -0.21784 -0.04888 -0.04856 D13 D14 D15 D16 D17 1 0.16070 0.16102 0.36706 -0.05152 -0.05278 D18 D19 D20 D21 D22 1 0.06134 0.06142 0.18948 0.11896 -0.02952 D23 D24 D25 D26 D27 1 -0.10005 -0.18372 -0.15589 -0.08953 0.02511 D28 D29 D30 D31 D32 1 0.05294 0.11931 -0.03777 -0.08764 0.03067 D33 D34 D35 D36 D37 1 -0.01920 -0.12188 -0.04048 -0.07006 0.01133 D38 D39 D40 D41 D42 1 0.11422 0.09346 0.09198 0.03748 0.01671 D43 D44 D45 D46 D47 1 0.01523 0.01378 -0.06634 -0.07363 0.04164 D48 D49 D50 D51 D52 1 -0.03848 -0.04577 0.07978 -0.00034 -0.00763 D53 D54 D55 1 -0.30247 -0.21981 -0.20118 RFO step: Lambda0=4.780394957D-03 Lambda=-1.46837314D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.04722155 RMS(Int)= 0.00140049 Iteration 2 RMS(Cart)= 0.00783047 RMS(Int)= 0.00051627 Iteration 3 RMS(Cart)= 0.00003091 RMS(Int)= 0.00051617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59427 0.11255 0.00000 0.00540 0.00546 2.59973 R2 2.06080 0.01507 0.00000 0.00564 0.00564 2.06644 R3 2.81106 -0.00803 0.00000 -0.00163 -0.00163 2.80943 R4 2.12607 0.04171 0.00000 0.00183 0.00183 2.12790 R5 2.82577 0.01028 0.00000 -0.00354 -0.00349 2.82228 R6 2.51367 0.15348 0.00000 0.09012 0.09012 2.60379 R7 2.30159 0.00271 0.00000 0.00010 0.00010 2.30170 R8 2.66812 -0.00075 0.00000 0.00412 0.00405 2.67217 R9 2.30201 0.00236 0.00000 0.00057 0.00057 2.30258 R10 2.65676 -0.00015 0.00000 -0.00015 -0.00018 2.65657 R11 2.55249 0.04383 0.00000 0.00223 0.00221 2.55469 R12 2.80703 0.01980 0.00000 -0.00051 -0.00058 2.80645 R13 2.08066 0.00538 0.00000 -0.00128 -0.00128 2.07938 R14 2.72125 -0.02077 0.00000 -0.00521 -0.00519 2.71606 R15 2.07912 0.00092 0.00000 0.00140 0.00140 2.08052 R16 2.54995 0.02820 0.00000 0.00023 0.00024 2.55019 R17 2.07911 0.00059 0.00000 0.00020 0.00020 2.07931 R18 2.78985 0.00607 0.00000 -0.00527 -0.00527 2.78458 R19 2.08082 0.00117 0.00000 -0.00003 -0.00003 2.08079 R20 2.86692 0.01717 0.00000 0.00345 0.00352 2.87044 R21 2.12211 0.00018 0.00000 0.00034 0.00034 2.12245 R22 2.15387 0.02713 0.00000 0.01878 0.01878 2.17265 R23 2.12868 0.00246 0.00000 -0.00173 -0.00173 2.12695 R24 2.13598 0.06673 0.00000 0.01818 0.01818 2.15416 A1 1.77251 0.03574 0.00000 0.04338 0.04326 1.81576 A2 1.88636 0.00231 0.00000 -0.00618 -0.00612 1.88024 A3 2.11300 -0.01930 0.00000 -0.00417 -0.00433 2.10867 A4 1.76044 0.02977 0.00000 0.05563 0.05554 1.81597 A5 1.87043 -0.03617 0.00000 0.00714 0.00700 1.87742 A6 2.10417 0.00479 0.00000 -0.00762 -0.00862 2.09555 A7 2.03039 0.21067 0.00000 0.06172 0.06172 2.09211 A8 2.35783 0.00230 0.00000 0.00331 0.00332 2.36116 A9 1.89052 0.00196 0.00000 0.00126 0.00123 1.89175 A10 2.03483 -0.00426 0.00000 -0.00458 -0.00457 2.03026 A11 2.34809 -0.00794 0.00000 0.00392 0.00389 2.35198 A12 1.89673 0.01727 0.00000 -0.00476 -0.00471 1.89202 A13 2.03828 -0.00938 0.00000 0.00074 0.00070 2.03898 A14 1.88045 0.01445 0.00000 0.00212 0.00205 1.88250 A15 2.13499 0.00063 0.00000 0.00478 0.00459 2.13958 A16 2.12532 -0.00184 0.00000 -0.00265 -0.00257 2.12276 A17 2.02189 0.00066 0.00000 -0.00222 -0.00213 2.01976 A18 2.09842 -0.00460 0.00000 0.00817 0.00806 2.10648 A19 2.12920 0.00169 0.00000 -0.00797 -0.00797 2.12123 A20 2.05543 0.00285 0.00000 -0.00044 -0.00045 2.05499 A21 2.10795 0.00306 0.00000 -0.00426 -0.00436 2.10359 A22 2.05061 -0.00093 0.00000 0.00426 0.00429 2.05490 A23 2.12462 -0.00213 0.00000 -0.00004 -0.00001 2.12461 A24 2.14516 0.01059 0.00000 -0.00566 -0.00576 2.13940 A25 2.11748 -0.00601 0.00000 0.00238 0.00241 2.11989 A26 2.02025 -0.00446 0.00000 0.00349 0.00353 2.02378 A27 1.99938 -0.00410 0.00000 0.02357 0.02317 2.02254 A28 1.91750 0.01571 0.00000 0.03105 0.03047 1.94797 A29 1.88947 -0.01304 0.00000 -0.02024 -0.02125 1.86822 A30 2.36631 -0.01159 0.00000 -0.05458 -0.05545 2.31086 A31 1.44603 0.03319 0.00000 0.04473 0.04610 1.49213 A32 1.45764 -0.00632 0.00000 0.00170 0.00435 1.46200 A33 2.00904 0.00162 0.00000 -0.01636 -0.01621 1.99283 A34 1.87900 -0.00697 0.00000 0.00748 0.00710 1.88610 A35 1.89294 -0.00377 0.00000 0.01572 0.01591 1.90884 A36 1.90555 -0.00689 0.00000 -0.00180 -0.00172 1.90383 A37 1.90349 0.03061 0.00000 -0.00411 -0.00422 1.89927 A38 1.86886 -0.01666 0.00000 0.00026 0.00020 1.86907 A39 1.84816 0.32644 0.00000 0.01044 0.01044 1.85860 D1 -0.02363 0.01245 0.00000 0.00587 0.00621 -0.01742 D2 -2.23939 0.00823 0.00000 -0.01830 -0.01876 -2.25815 D3 2.21695 0.01168 0.00000 0.02286 0.02356 2.24051 D4 0.00120 0.00746 0.00000 -0.00131 -0.00141 -0.00021 D5 3.12307 -0.01283 0.00000 -0.01263 -0.01259 3.11047 D6 -0.01465 -0.01018 0.00000 -0.00869 -0.00859 -0.02323 D7 -1.13070 0.02428 0.00000 0.03768 0.03766 -1.09303 D8 2.01478 0.02694 0.00000 0.04161 0.04167 2.05645 D9 1.82855 0.09195 0.00000 -0.08501 -0.08513 1.74342 D10 -2.40316 0.07118 0.00000 -0.03728 -0.03715 -2.44032 D11 -3.11440 0.00167 0.00000 0.01973 0.01966 -3.09473 D12 0.01271 -0.00231 0.00000 0.01096 0.01101 0.02372 D13 1.17385 -0.01174 0.00000 -0.05415 -0.05397 1.11988 D14 -1.98222 -0.01572 0.00000 -0.06292 -0.06262 -2.04485 D15 -0.52736 0.06302 0.00000 0.13241 0.13241 -0.39495 D16 0.02244 0.00880 0.00000 0.01555 0.01553 0.03796 D17 -3.11610 0.01088 0.00000 0.01864 0.01866 -3.09744 D18 -0.02177 -0.00448 0.00000 -0.01630 -0.01627 -0.03805 D19 3.10825 -0.00770 0.00000 -0.02326 -0.02311 3.08514 D20 0.05413 0.00870 0.00000 0.02055 0.02066 0.07479 D21 -3.10549 0.00423 0.00000 0.00419 0.00435 -3.10114 D22 -3.13714 -0.00501 0.00000 0.01801 0.01791 -3.11923 D23 -0.01357 -0.00947 0.00000 0.00165 0.00161 -0.01196 D24 -0.31831 0.00601 0.00000 0.00506 0.00482 -0.31350 D25 1.81103 -0.00704 0.00000 -0.00258 -0.00290 1.80814 D26 -2.45558 -0.03213 0.00000 0.00969 0.00951 -2.44607 D27 2.87020 0.01903 0.00000 0.00748 0.00744 2.87764 D28 -1.28364 0.00598 0.00000 -0.00016 -0.00028 -1.28391 D29 0.73294 -0.01912 0.00000 0.01211 0.01213 0.74506 D30 0.11483 -0.00825 0.00000 -0.00997 -0.00979 0.10503 D31 -3.03213 -0.00887 0.00000 -0.01847 -0.01857 -3.05070 D32 -3.00949 -0.00396 0.00000 0.00579 0.00599 -3.00350 D33 0.12674 -0.00458 0.00000 -0.00271 -0.00278 0.12395 D34 0.00794 -0.00869 0.00000 -0.02327 -0.02350 -0.01556 D35 3.12246 -0.00321 0.00000 -0.01342 -0.01387 3.10860 D36 -3.12806 -0.00805 0.00000 -0.01441 -0.01438 3.14075 D37 -0.01353 -0.00257 0.00000 -0.00456 -0.00475 -0.01828 D38 -0.27287 0.02270 0.00000 0.03989 0.04056 -0.23231 D39 2.86927 -0.00150 0.00000 -0.01484 -0.01665 2.85262 D40 -1.85034 -0.00808 0.00000 -0.01005 -0.01016 -1.86050 D41 2.89439 0.01754 0.00000 0.03057 0.03143 2.92583 D42 -0.24665 -0.00666 0.00000 -0.02417 -0.02578 -0.27243 D43 1.31693 -0.01323 0.00000 -0.01938 -0.01929 1.29763 D44 0.40629 -0.02249 0.00000 -0.03089 -0.03112 0.37517 D45 -1.70868 -0.00930 0.00000 -0.02797 -0.02798 -1.73666 D46 2.53788 -0.00270 0.00000 -0.02497 -0.02491 2.51298 D47 -2.73604 0.01004 0.00000 0.04271 0.04098 -2.69506 D48 1.43217 0.02322 0.00000 0.04562 0.04412 1.47630 D49 -0.60445 0.02983 0.00000 0.04863 0.04720 -0.55726 D50 2.27116 -0.02227 0.00000 -0.03331 -0.03255 2.23862 D51 0.15620 -0.00909 0.00000 -0.03040 -0.02941 0.12679 D52 -1.88043 -0.00248 0.00000 -0.02739 -0.02633 -1.90676 D53 1.01009 0.01272 0.00000 -0.05812 -0.05801 0.95208 D54 -1.19010 -0.00712 0.00000 -0.04550 -0.04554 -1.23564 D55 3.03324 -0.00599 0.00000 -0.04133 -0.04139 2.99185 Item Value Threshold Converged? Maximum Force 0.326437 0.000450 NO RMS Force 0.044426 0.000300 NO Maximum Displacement 0.153747 0.001800 NO RMS Displacement 0.049309 0.001200 NO Predicted change in Energy=-4.617518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647034 1.401901 -0.135954 2 6 0 -0.714331 1.222174 -0.052370 3 1 0 1.057442 0.402935 0.035504 4 1 0 -0.833144 0.118839 0.138649 5 6 0 0.930241 2.135418 -1.397693 6 8 0 1.930577 2.568010 -1.941501 7 6 0 -1.326164 1.841601 -1.265824 8 8 0 -2.466068 2.000752 -1.665776 9 8 0 -0.294110 2.356026 -2.069876 10 6 0 -1.315157 1.770864 1.780173 11 6 0 -0.637360 2.940501 1.791670 12 6 0 0.775501 2.967118 2.054106 13 6 0 1.472214 1.817598 2.173910 14 6 0 0.839455 0.491289 2.065165 15 6 0 -0.678297 0.473908 2.123482 16 1 0 -2.392630 1.730528 1.560595 17 1 0 -1.135674 3.897040 1.570665 18 1 0 1.262248 3.950306 2.138561 19 1 0 2.560054 1.820026 2.344310 20 1 0 1.600124 -0.317145 1.894030 21 1 0 -1.003350 0.189767 3.162920 22 1 0 -1.064142 -0.334941 1.418976 23 1 0 0.794847 0.051229 3.126391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375719 0.000000 3 H 1.093511 1.953984 0.000000 4 H 1.978025 1.126035 1.914593 0.000000 5 C 1.486687 2.312688 2.252050 3.088117 0.000000 6 O 2.503456 3.517901 3.059161 4.238351 1.218005 7 C 2.315913 1.493486 3.073238 2.276735 2.279273 8 O 3.519997 2.505563 4.226404 3.076359 3.409534 9 O 2.352905 2.352134 3.173938 3.189537 1.414049 10 C 2.767286 2.005060 3.247203 2.378262 3.908138 11 C 2.780772 2.521717 3.520754 3.276063 3.643839 12 C 2.694953 3.114751 3.275558 3.790701 3.553954 13 C 2.487810 3.176764 2.597323 3.513225 3.626443 14 C 2.389805 2.726243 2.043245 2.578328 3.834422 15 C 2.778979 2.301202 2.716151 2.022280 4.212681 16 H 3.496546 2.382597 3.998925 2.655461 4.467312 17 H 3.509460 3.157005 4.401732 4.051790 4.022743 18 H 3.470774 4.018675 4.128999 4.803172 3.988626 19 H 3.160092 4.101597 3.097833 4.390077 4.093696 20 H 2.825657 3.393328 2.065705 3.031871 4.159236 21 H 3.882732 3.389320 3.751404 3.029888 5.321985 22 H 2.891808 2.170677 2.638101 1.377866 4.244275 23 H 3.533987 3.708538 3.121896 3.403165 4.982922 6 7 8 9 10 6 O 0.000000 7 C 3.404494 0.000000 8 O 4.441655 1.218471 0.000000 9 O 2.238449 1.405798 2.237614 0.000000 10 C 5.002109 3.046838 3.640331 4.025895 0.000000 11 C 4.546385 3.321190 4.022591 3.920583 1.351884 12 C 4.178321 4.087264 5.027839 4.304037 2.424235 13 C 4.208304 4.434328 5.503345 4.628123 2.815431 14 C 4.642919 4.196277 5.208156 4.675552 2.522081 15 C 5.264558 3.711834 4.459356 4.612398 1.485109 16 H 5.626382 3.022967 3.238501 4.239735 1.100359 17 H 4.848044 3.508102 3.980001 4.041843 2.143998 18 H 4.359394 4.768265 5.672221 4.761819 3.394322 19 H 4.395895 5.304359 6.432368 5.283804 3.916367 20 H 4.810885 4.817471 5.880373 5.142618 3.587703 21 H 6.349731 4.737778 5.360552 5.707701 2.123460 22 H 5.356144 3.466143 4.115405 4.472846 2.151253 23 H 5.771274 5.195737 6.115479 5.787842 3.036704 11 12 13 14 15 11 C 0.000000 12 C 1.437275 0.000000 13 C 2.420190 1.349502 0.000000 14 C 2.873051 2.476679 1.473535 0.000000 15 C 2.489147 2.886942 2.536285 1.518971 0.000000 16 H 2.144389 3.436534 3.914174 3.498097 2.198835 17 H 1.100966 2.179693 3.389552 3.967973 3.497518 18 H 2.179117 1.100324 2.143310 3.485532 3.981367 19 H 3.432831 2.141183 1.101107 2.191785 3.513931 20 H 3.953361 3.389986 2.156808 1.123151 2.422728 21 H 3.095289 3.479577 3.123522 2.166082 1.125535 22 H 3.324089 3.832920 3.411225 2.173454 1.139931 23 H 3.490070 3.106860 2.118043 1.149714 1.831567 16 17 18 19 20 16 H 0.000000 17 H 2.504758 0.000000 18 H 4.315043 2.464828 0.000000 19 H 5.015107 4.309399 2.502943 0.000000 20 H 4.499581 5.034730 4.287784 2.385732 0.000000 21 H 2.621353 4.036912 4.508203 4.003213 2.940258 22 H 2.459899 4.235303 4.928817 4.316819 2.706346 23 H 3.928330 4.575747 4.049330 2.618444 1.517526 21 22 23 21 H 0.000000 22 H 1.822184 0.000000 23 H 1.803896 2.553475 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 -0.220359 0.675796 -0.577873 2 6 0 -0.327738 -0.694982 -0.532718 3 1 0 0.194602 0.876785 -1.569425 4 1 0 0.039225 -1.031306 -1.542757 5 6 0 -1.531558 1.246283 -0.171007 6 8 0 -1.975207 2.369580 -0.013161 7 6 0 -1.716744 -1.024135 -0.093603 8 8 0 -2.318793 -2.055883 0.146615 9 8 0 -2.422520 0.178475 0.084938 10 6 0 1.251775 -1.422332 0.465462 11 6 0 1.159939 -0.555309 1.498626 12 6 0 1.639134 0.793538 1.369227 13 6 0 2.077950 1.253861 0.178975 14 6 0 2.111343 0.415661 -1.032474 15 6 0 1.924473 -1.075614 -0.812353 16 1 0 0.871133 -2.452008 0.540751 17 1 0 0.690379 -0.843125 2.451937 18 1 0 1.620980 1.431645 2.265442 19 1 0 2.419493 2.293331 0.055330 20 1 0 2.216268 1.036692 -1.962410 21 1 0 2.931423 -1.578343 -0.824316 22 1 0 1.325965 -1.503698 -1.682971 23 1 0 3.213394 0.156041 -1.232289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2657060 0.7592234 0.5933814 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 417.1726377783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 17.043264 Diff= 0.127D+02 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 3.966555 Diff=-0.131D+02 RMSDP= 0.537D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 3.032137 Diff=-0.934D+00 RMSDP= 0.275D-02. It= 4 PL= 0.431D-02 DiagD=F ESCF= 2.867186 Diff=-0.165D+00 RMSDP= 0.466D-03. It= 5 PL= 0.180D-02 DiagD=F ESCF= 2.913564 Diff= 0.464D-01 RMSDP= 0.276D-03. It= 6 PL= 0.105D-02 DiagD=F ESCF= 2.912205 Diff=-0.136D-02 RMSDP= 0.389D-03. It= 7 PL= 0.428D-03 DiagD=F ESCF= 2.910495 Diff=-0.171D-02 RMSDP= 0.669D-04. It= 8 PL= 0.325D-03 DiagD=F ESCF= 2.911225 Diff= 0.730D-03 RMSDP= 0.469D-04. 3-point extrapolation. It= 9 PL= 0.226D-03 DiagD=F ESCF= 2.911191 Diff=-0.336D-04 RMSDP= 0.107D-03. It= 10 PL= 0.890D-03 DiagD=F ESCF= 2.911172 Diff=-0.197D-04 RMSDP= 0.572D-04. It= 11 PL= 0.271D-03 DiagD=F ESCF= 2.911209 Diff= 0.372D-04 RMSDP= 0.409D-04. It= 12 PL= 0.193D-03 DiagD=F ESCF= 2.911183 Diff=-0.256D-04 RMSDP= 0.986D-04. It= 13 PL= 0.100D-04 DiagD=F ESCF= 2.911096 Diff=-0.876D-04 RMSDP= 0.146D-05. It= 14 PL= 0.743D-05 DiagD=F ESCF= 2.911157 Diff= 0.614D-04 RMSDP= 0.963D-06. It= 15 PL= 0.402D-05 DiagD=F ESCF= 2.911157 Diff=-0.129D-07 RMSDP= 0.802D-06. It= 16 PL= 0.142D-05 DiagD=F ESCF= 2.911157 Diff=-0.799D-08 RMSDP= 0.204D-06. It= 17 PL= 0.103D-05 DiagD=F ESCF= 2.911157 Diff= 0.195D-08 RMSDP= 0.142D-06. It= 18 PL= 0.760D-06 DiagD=F ESCF= 2.911157 Diff=-0.278D-09 RMSDP= 0.298D-06. It= 19 PL= 0.118D-06 DiagD=F ESCF= 2.911157 Diff=-0.879D-09 RMSDP= 0.199D-07. Energy= 0.106985149790 NIter= 20. Dipole moment= 2.514232 -0.296424 -0.779616 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025087197 -0.013192903 -0.054885779 2 6 -0.015487581 -0.010733692 -0.063394446 3 1 0.042016267 0.006060052 0.000106007 4 1 -0.032316732 0.009427094 -0.020572702 5 6 0.009384041 0.012228341 0.015607010 6 8 0.000356187 -0.000684962 -0.003446235 7 6 -0.008064389 0.016251560 0.008755059 8 8 -0.000859664 -0.002238238 -0.002281618 9 8 -0.002285678 -0.000584763 -0.000179125 10 6 -0.014768851 -0.016131391 -0.014903569 11 6 0.019815371 0.030652006 0.019440245 12 6 -0.020353702 0.014136677 0.001062745 13 6 0.002926149 -0.010237236 -0.025093022 14 6 0.006817810 -0.012067677 0.110630960 15 6 -0.009299217 -0.019715833 0.012590090 16 1 -0.005237031 0.001626966 0.006069331 17 1 -0.000873678 0.000631556 0.001310407 18 1 0.000664732 0.000155336 -0.000640292 19 1 0.000914540 0.000405610 -0.001241157 20 1 -0.011854920 -0.001573125 -0.041589153 21 1 -0.004618888 -0.000315617 0.000131643 22 1 -0.005283560 -0.009749714 0.027976058 23 1 0.023321596 0.005649953 0.024547543 ------------------------------------------------------------------- Cartesian Forces: Max 0.110630960 RMS 0.021984714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.246601076 RMS 0.033640875 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.14519 -0.06354 -0.00445 0.00103 0.00559 Eigenvalues --- 0.00877 0.01262 0.01327 0.02043 0.02248 Eigenvalues --- 0.02495 0.03048 0.03993 0.04370 0.04625 Eigenvalues --- 0.05277 0.05312 0.05654 0.06498 0.07728 Eigenvalues --- 0.08033 0.08925 0.09918 0.10923 0.11370 Eigenvalues --- 0.11595 0.11774 0.12006 0.12365 0.13285 Eigenvalues --- 0.16254 0.17040 0.17615 0.19021 0.25335 Eigenvalues --- 0.29348 0.29400 0.29886 0.31300 0.32222 Eigenvalues --- 0.33038 0.33234 0.35196 0.35405 0.35745 Eigenvalues --- 0.36743 0.36845 0.38694 0.40073 0.41631 Eigenvalues --- 0.41909 0.45886 0.47095 0.53776 0.57583 Eigenvalues --- 0.65800 0.72751 0.87217 1.07789 1.19123 Eigenvalues --- 1.20665 1.40304 5.790141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23686 0.02531 0.00023 0.00610 0.03334 R6 R7 R8 R9 R10 1 -0.00401 0.00460 -0.00944 0.00321 -0.01048 R11 R12 R13 R14 R15 1 0.22753 0.02919 0.02462 -0.22697 -0.00304 R16 R17 R18 R19 R20 1 0.15499 0.00005 0.00978 0.00232 -0.01607 R21 R22 R23 R24 A1 1 0.00382 -0.00233 -0.00378 -0.05648 -0.06573 A2 A3 A4 A5 A6 1 -0.03070 -0.08065 -0.15823 -0.05337 -0.03655 A7 A8 A9 A10 A11 1 -0.05599 -0.02437 0.03187 -0.00749 -0.02401 A12 A13 A14 A15 A16 1 0.03148 -0.00737 0.02391 0.01398 -0.05141 A17 A18 A19 A20 A21 1 0.02739 -0.02573 -0.03220 0.05603 -0.03152 A22 A23 A24 A25 A26 1 0.05010 -0.01919 0.08958 -0.05721 -0.03125 A27 A28 A29 A30 A31 1 -0.05564 -0.03793 0.07736 0.09434 -0.02049 A32 A33 A34 A35 A36 1 -0.02785 -0.01743 0.08211 -0.06302 -0.00500 A37 A38 A39 D1 D2 1 -0.02811 0.03592 -0.20081 0.00646 0.17578 D3 D4 D5 D6 D7 1 -0.14915 0.02018 0.02940 0.02722 -0.14268 D8 D9 D10 D11 D12 1 -0.14486 0.05395 -0.16839 -0.06708 -0.06140 D13 D14 D15 D16 D17 1 0.21367 0.21934 0.21385 -0.06457 -0.06615 D18 D19 D20 D21 D22 1 0.07671 0.08085 0.19468 0.12869 -0.04491 D23 D24 D25 D26 D27 1 -0.11089 -0.20455 -0.16270 -0.10847 0.02408 D28 D29 D30 D31 D32 1 0.06593 0.12017 -0.03560 -0.08398 0.02957 D33 D34 D35 D36 D37 1 -0.01882 -0.11508 -0.03519 -0.06529 0.01460 D38 D39 D40 D41 D42 1 0.09689 0.11248 0.10035 0.02142 0.03702 D43 D44 D45 D46 D47 1 0.02489 0.03842 -0.05182 -0.07630 0.02600 D48 D49 D50 D51 D52 1 -0.06424 -0.08872 0.11110 0.02085 -0.00362 D53 D54 D55 1 -0.23349 -0.15070 -0.14963 RFO step: Lambda0=1.638868180D-02 Lambda=-1.10001044D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.05036607 RMS(Int)= 0.00119783 Iteration 2 RMS(Cart)= 0.00243247 RMS(Int)= 0.00048276 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00048275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59973 0.07893 0.00000 0.04548 0.04548 2.64521 R2 2.06644 0.01025 0.00000 0.00763 0.00763 2.07407 R3 2.80943 -0.00549 0.00000 0.00027 0.00026 2.80969 R4 2.12790 0.02917 0.00000 -0.00280 -0.00280 2.12510 R5 2.82228 0.00760 0.00000 0.00267 0.00269 2.82497 R6 2.60379 0.12021 0.00000 0.11642 0.11642 2.72021 R7 2.30170 0.00159 0.00000 0.00073 0.00073 2.30242 R8 2.67217 -0.00140 0.00000 -0.00253 -0.00254 2.66963 R9 2.30258 0.00126 0.00000 0.00059 0.00059 2.30317 R10 2.65657 0.00006 0.00000 -0.00063 -0.00062 2.65595 R11 2.55469 0.02776 0.00000 0.03437 0.03435 2.58904 R12 2.80645 0.01425 0.00000 0.00172 0.00171 2.80816 R13 2.07938 0.00386 0.00000 0.00229 0.00229 2.08167 R14 2.71606 -0.01151 0.00000 -0.04095 -0.04100 2.67506 R15 2.08052 0.00068 0.00000 0.00013 0.00013 2.08066 R16 2.55019 0.01947 0.00000 0.02885 0.02880 2.57899 R17 2.07931 0.00038 0.00000 0.00006 0.00006 2.07937 R18 2.78458 0.00364 0.00000 -0.00208 -0.00206 2.78251 R19 2.08079 0.00071 0.00000 0.00023 0.00023 2.08102 R20 2.87044 0.01124 0.00000 -0.00808 -0.00796 2.86248 R21 2.12245 -0.00056 0.00000 -0.00190 -0.00190 2.12055 R22 2.17265 0.01959 0.00000 0.01311 0.01311 2.18575 R23 2.12695 0.00154 0.00000 -0.00225 -0.00225 2.12470 R24 2.15416 0.04799 0.00000 -0.00365 -0.00365 2.15051 A1 1.81576 0.03016 0.00000 0.03779 0.03789 1.85365 A2 1.88024 0.00277 0.00000 -0.00636 -0.00635 1.87389 A3 2.10867 -0.01391 0.00000 -0.01854 -0.01861 2.09005 A4 1.81597 0.02818 0.00000 0.01606 0.01606 1.83203 A5 1.87742 -0.02703 0.00000 -0.00933 -0.00933 1.86809 A6 2.09555 0.00433 0.00000 -0.00104 -0.00099 2.09456 A7 2.09211 0.15938 0.00000 0.01207 0.01207 2.10418 A8 2.36116 0.00198 0.00000 -0.00244 -0.00243 2.35873 A9 1.89175 0.00112 0.00000 0.00546 0.00544 1.89719 A10 2.03026 -0.00311 0.00000 -0.00305 -0.00304 2.02721 A11 2.35198 -0.00578 0.00000 -0.00230 -0.00231 2.34967 A12 1.89202 0.01299 0.00000 0.00576 0.00577 1.89779 A13 2.03898 -0.00728 0.00000 -0.00357 -0.00358 2.03540 A14 1.88250 0.00985 0.00000 0.00434 0.00434 1.88684 A15 2.13958 0.00007 0.00000 0.00267 0.00193 2.14151 A16 2.12276 -0.00111 0.00000 -0.01165 -0.01185 2.11090 A17 2.01976 0.00070 0.00000 0.00667 0.00640 2.02616 A18 2.10648 -0.00341 0.00000 -0.00071 -0.00123 2.10525 A19 2.12123 0.00124 0.00000 -0.01272 -0.01266 2.10857 A20 2.05499 0.00206 0.00000 0.01252 0.01255 2.06754 A21 2.10359 0.00237 0.00000 -0.00768 -0.00824 2.09534 A22 2.05490 -0.00084 0.00000 0.01395 0.01410 2.06900 A23 2.12461 -0.00154 0.00000 -0.00657 -0.00641 2.11820 A24 2.13940 0.00695 0.00000 0.01409 0.01359 2.15299 A25 2.11989 -0.00390 0.00000 -0.01047 -0.01043 2.10946 A26 2.02378 -0.00298 0.00000 -0.00316 -0.00314 2.02064 A27 2.02254 -0.00287 0.00000 0.00172 0.00038 2.02293 A28 1.94797 0.01425 0.00000 0.03439 0.03314 1.98111 A29 1.86822 -0.01213 0.00000 -0.00373 -0.00427 1.86395 A30 2.31086 -0.01291 0.00000 -0.04105 -0.04192 2.26894 A31 1.49213 0.02927 0.00000 0.05336 0.05439 1.54652 A32 1.46200 -0.00188 0.00000 0.00788 0.00988 1.47187 A33 1.99283 0.00263 0.00000 -0.00385 -0.00392 1.98891 A34 1.88610 -0.00736 0.00000 0.01162 0.01144 1.89754 A35 1.90884 0.00033 0.00000 -0.00737 -0.00731 1.90153 A36 1.90383 -0.00458 0.00000 0.00259 0.00256 1.90639 A37 1.89927 0.01970 0.00000 -0.01223 -0.01231 1.88697 A38 1.86907 -0.01205 0.00000 0.01047 0.01052 1.87959 A39 1.85860 0.24660 0.00000 -0.00682 -0.00682 1.85177 D1 -0.01742 0.00871 0.00000 0.01170 0.01163 -0.00580 D2 -2.25815 0.00198 0.00000 0.00859 0.00852 -2.24963 D3 2.24051 0.01226 0.00000 0.00906 0.00906 2.24957 D4 -0.00021 0.00553 0.00000 0.00595 0.00595 0.00574 D5 3.11047 -0.01093 0.00000 -0.01147 -0.01142 3.09905 D6 -0.02323 -0.00861 0.00000 -0.00665 -0.00666 -0.02989 D7 -1.09303 0.02269 0.00000 0.02142 0.02137 -1.07166 D8 2.05645 0.02501 0.00000 0.02623 0.02614 2.08258 D9 1.74342 0.06140 0.00000 -0.03494 -0.03496 1.70846 D10 -2.44032 0.05159 0.00000 -0.03475 -0.03473 -2.47505 D11 -3.09473 0.00321 0.00000 0.00317 0.00318 -3.09156 D12 0.02372 -0.00059 0.00000 -0.00336 -0.00338 0.02034 D13 1.11988 -0.01496 0.00000 -0.00987 -0.00987 1.11002 D14 -2.04485 -0.01877 0.00000 -0.01640 -0.01643 -2.06127 D15 -0.39495 0.05260 0.00000 0.08519 0.08519 -0.30975 D16 0.03796 0.00842 0.00000 0.00467 0.00469 0.04266 D17 -3.09744 0.01022 0.00000 0.00845 0.00844 -3.08899 D18 -0.03805 -0.00536 0.00000 -0.00107 -0.00103 -0.03907 D19 3.08514 -0.00843 0.00000 -0.00627 -0.00626 3.07888 D20 0.07479 0.00633 0.00000 0.06603 0.06609 0.14087 D21 -3.10114 0.00234 0.00000 0.03437 0.03447 -3.06667 D22 -3.11923 -0.00183 0.00000 0.01104 0.01130 -3.10793 D23 -0.01196 -0.00582 0.00000 -0.02062 -0.02032 -0.03228 D24 -0.31350 0.00640 0.00000 -0.03887 -0.03889 -0.35238 D25 1.80814 -0.00307 0.00000 -0.02965 -0.02985 1.77828 D26 -2.44607 -0.02129 0.00000 -0.01474 -0.01496 -2.46103 D27 2.87764 0.01416 0.00000 0.01361 0.01393 2.89157 D28 -1.28391 0.00469 0.00000 0.02284 0.02297 -1.26095 D29 0.74506 -0.01353 0.00000 0.03774 0.03786 0.78292 D30 0.10503 -0.00668 0.00000 -0.01755 -0.01750 0.08753 D31 -3.05070 -0.00740 0.00000 -0.04079 -0.04123 -3.09193 D32 -3.00350 -0.00282 0.00000 0.01341 0.01386 -2.98964 D33 0.12395 -0.00355 0.00000 -0.00983 -0.00986 0.11409 D34 -0.01556 -0.00764 0.00000 -0.05925 -0.05959 -0.07515 D35 3.10860 -0.00306 0.00000 -0.02609 -0.02665 3.08195 D36 3.14075 -0.00690 0.00000 -0.03523 -0.03535 3.10540 D37 -0.01828 -0.00231 0.00000 -0.00207 -0.00241 -0.02069 D38 -0.23231 0.02038 0.00000 0.08094 0.08156 -0.15075 D39 2.85262 -0.00399 0.00000 0.00244 0.00072 2.85334 D40 -1.86050 -0.00653 0.00000 0.02030 0.02026 -1.84024 D41 2.92583 0.01604 0.00000 0.04956 0.05024 2.97606 D42 -0.27243 -0.00832 0.00000 -0.02895 -0.03060 -0.30303 D43 1.29763 -0.01087 0.00000 -0.01108 -0.01106 1.28657 D44 0.37517 -0.01987 0.00000 -0.03442 -0.03430 0.34086 D45 -1.73666 -0.00883 0.00000 -0.04868 -0.04826 -1.78492 D46 2.51298 -0.00287 0.00000 -0.05580 -0.05536 2.45762 D47 -2.69506 0.00959 0.00000 0.06085 0.05916 -2.63590 D48 1.47630 0.02063 0.00000 0.04660 0.04520 1.52150 D49 -0.55726 0.02659 0.00000 0.03948 0.03811 -0.51915 D50 2.23862 -0.01942 0.00000 -0.01269 -0.01223 2.22638 D51 0.12679 -0.00838 0.00000 -0.02694 -0.02619 0.10060 D52 -1.90676 -0.00242 0.00000 -0.03407 -0.03329 -1.94005 D53 0.95208 0.01226 0.00000 -0.04480 -0.04465 0.90743 D54 -1.23564 -0.00451 0.00000 -0.02683 -0.02697 -1.26261 D55 2.99185 -0.00289 0.00000 -0.02916 -0.02917 2.96268 Item Value Threshold Converged? Maximum Force 0.246601 0.000450 NO RMS Force 0.033641 0.000300 NO Maximum Displacement 0.205257 0.001800 NO RMS Displacement 0.049613 0.001200 NO Predicted change in Energy=-3.288096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694032 1.378101 -0.155854 2 6 0 -0.694341 1.232183 -0.053241 3 1 0 1.118651 0.375938 -0.014488 4 1 0 -0.858256 0.134954 0.130708 5 6 0 0.970096 2.126082 -1.410831 6 8 0 1.970894 2.550826 -1.960802 7 6 0 -1.293524 1.886245 -1.256542 8 8 0 -2.431348 2.087819 -1.644046 9 8 0 -0.255978 2.383780 -2.063575 10 6 0 -1.334912 1.742205 1.792957 11 6 0 -0.665502 2.937448 1.811740 12 6 0 0.732593 2.977517 2.029890 13 6 0 1.443532 1.816228 2.122080 14 6 0 0.821368 0.481911 2.097583 15 6 0 -0.691591 0.455829 2.166604 16 1 0 -2.417343 1.702275 1.592432 17 1 0 -1.190281 3.881203 1.596762 18 1 0 1.228183 3.958373 2.085512 19 1 0 2.538774 1.831864 2.235692 20 1 0 1.548337 -0.347199 1.889484 21 1 0 -1.010015 0.182711 3.209754 22 1 0 -1.063712 -0.360528 1.466508 23 1 0 0.849651 0.079981 3.181783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399786 0.000000 3 H 1.097550 2.005392 0.000000 4 H 2.009261 1.124552 1.996826 0.000000 5 C 1.486827 2.326468 2.243846 3.111880 0.000000 6 O 2.502698 3.532857 3.040492 4.267896 1.218389 7 C 2.328111 1.494907 3.105207 2.276168 2.281512 8 O 3.533611 2.505985 4.264796 3.072141 3.409643 9 O 2.356546 2.357918 3.181162 3.199193 1.412706 10 C 2.836732 2.019629 3.339687 2.360832 3.965435 11 C 2.855051 2.527234 3.616578 3.273682 3.703843 12 C 2.708707 3.069490 3.331176 3.770657 3.552451 13 C 2.437763 3.105420 2.597095 3.477135 3.577934 14 C 2.428445 2.736115 2.135521 2.609619 3.877419 15 C 2.857332 2.351690 2.835580 2.067754 4.283571 16 H 3.583608 2.428572 4.104219 2.650261 4.546860 17 H 3.589960 3.160027 4.496017 4.036575 4.097961 18 H 3.459312 3.962635 4.154014 4.774203 3.955795 19 H 3.054254 4.006478 3.033114 4.341690 3.980508 20 H 2.808897 3.361285 2.081506 3.019512 4.164560 21 H 3.957278 3.442119 3.868371 3.083154 5.389558 22 H 2.957119 2.232219 2.738328 1.439471 4.312619 23 H 3.584571 3.765217 3.221195 3.497002 5.029228 6 7 8 9 10 6 O 0.000000 7 C 3.405007 0.000000 8 O 4.437842 1.218784 0.000000 9 O 2.235492 1.405470 2.235135 0.000000 10 C 5.066846 3.053180 3.624171 4.055682 0.000000 11 C 4.618672 3.303603 3.972724 3.936028 1.370061 12 C 4.200128 4.012064 4.929492 4.252794 2.420064 13 C 4.181826 4.348731 5.410375 4.553038 2.798848 14 C 4.698117 4.206551 5.211418 4.700320 2.516084 15 C 5.339785 3.758502 4.495686 4.669171 1.486013 16 H 5.709827 3.068137 3.259391 4.301434 1.101573 17 H 4.941577 3.483082 3.906316 4.063651 2.152841 18 H 4.348041 4.671407 5.549841 4.679423 3.400947 19 H 4.295341 5.185090 6.310308 5.157417 3.899935 20 H 4.837541 4.791860 5.852609 5.132297 3.562029 21 H 6.420937 4.788549 5.404535 5.763790 2.131875 22 H 5.425059 3.537768 4.188123 4.543693 2.145135 23 H 5.814502 5.249239 6.171303 5.834696 3.076383 11 12 13 14 15 11 C 0.000000 12 C 1.415580 0.000000 13 C 2.408624 1.364743 0.000000 14 C 2.884813 2.498101 1.472443 0.000000 15 C 2.506998 2.899293 2.532077 1.514757 0.000000 16 H 2.154692 3.426326 3.898701 3.497672 2.204886 17 H 1.101037 2.168339 3.387780 3.981549 3.508076 18 H 2.168705 1.100355 2.153253 3.500204 3.994987 19 H 3.416056 2.148759 1.101230 2.188819 3.511908 20 H 3.961822 3.426206 2.178417 1.122147 2.395606 21 H 3.108329 3.498529 3.141863 2.163426 1.124345 22 H 3.339820 3.832317 3.384422 2.159048 1.138001 23 H 3.512523 3.120300 2.119013 1.156649 1.883421 16 17 18 19 20 16 H 0.000000 17 H 2.500686 0.000000 18 H 4.315433 2.468562 0.000000 19 H 4.999367 4.302775 2.502448 0.000000 20 H 4.473835 5.046295 4.321907 2.418500 0.000000 21 H 2.627809 4.038946 4.530902 4.032667 2.927300 22 H 2.470491 4.245617 4.928372 4.286739 2.646108 23 H 3.978834 4.595965 4.048088 2.610999 1.529929 21 22 23 21 H 0.000000 22 H 1.826718 0.000000 23 H 1.862711 2.607139 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 -0.256500 0.720554 -0.594841 2 6 0 -0.289261 -0.678355 -0.557702 3 1 0 0.131894 0.991691 -1.584917 4 1 0 0.091031 -1.004612 -1.564455 5 6 0 -1.595255 1.207276 -0.168821 6 8 0 -2.098834 2.301791 0.012607 7 6 0 -1.660935 -1.072606 -0.112928 8 8 0 -2.211015 -2.133126 0.128203 9 8 0 -2.424885 0.091231 0.079969 10 6 0 1.329240 -1.408679 0.404579 11 6 0 1.185379 -0.588758 1.492743 12 6 0 1.552529 0.776468 1.420446 13 6 0 1.958455 1.313129 0.233120 14 6 0 2.130213 0.521600 -0.996543 15 6 0 2.026172 -0.981054 -0.836251 16 1 0 1.016012 -2.464002 0.445140 17 1 0 0.725445 -0.959940 2.421703 18 1 0 1.467313 1.392648 2.328103 19 1 0 2.193524 2.385679 0.148940 20 1 0 2.179184 1.146009 -1.927633 21 1 0 3.058534 -1.426416 -0.842066 22 1 0 1.465890 -1.394942 -1.736155 23 1 0 3.268812 0.397275 -1.157704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583888 0.7572463 0.5924083 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 416.1343483812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 16.149325 Diff= 0.118D+02 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 3.082102 Diff=-0.131D+02 RMSDP= 0.533D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 2.149746 Diff=-0.932D+00 RMSDP= 0.267D-02. It= 4 PL= 0.442D-02 DiagD=F ESCF= 1.989728 Diff=-0.160D+00 RMSDP= 0.371D-03. It= 5 PL= 0.176D-02 DiagD=F ESCF= 2.036304 Diff= 0.466D-01 RMSDP= 0.198D-03. It= 6 PL= 0.850D-03 DiagD=F ESCF= 2.035524 Diff=-0.781D-03 RMSDP= 0.251D-03. It= 7 PL= 0.200D-03 DiagD=F ESCF= 2.034740 Diff=-0.784D-03 RMSDP= 0.443D-04. It= 8 PL= 0.151D-03 DiagD=F ESCF= 2.035073 Diff= 0.334D-03 RMSDP= 0.322D-04. 3-point extrapolation. It= 9 PL= 0.108D-03 DiagD=F ESCF= 2.035057 Diff=-0.161D-04 RMSDP= 0.753D-04. It= 10 PL= 0.419D-03 DiagD=F ESCF= 2.035049 Diff=-0.874D-05 RMSDP= 0.389D-04. It= 11 PL= 0.127D-03 DiagD=F ESCF= 2.035065 Diff= 0.168D-04 RMSDP= 0.282D-04. It= 12 PL= 0.922D-04 DiagD=F ESCF= 2.035053 Diff=-0.123D-04 RMSDP= 0.721D-04. It= 13 PL= 0.830D-05 DiagD=F ESCF= 2.035006 Diff=-0.471D-04 RMSDP= 0.138D-05. It= 14 PL= 0.979D-05 DiagD=F ESCF= 2.035039 Diff= 0.330D-04 RMSDP= 0.110D-05. It= 15 PL= 0.591D-05 DiagD=F ESCF= 2.035039 Diff=-0.190D-07 RMSDP= 0.165D-05. It= 16 PL= 0.162D-05 DiagD=F ESCF= 2.035039 Diff=-0.296D-07 RMSDP= 0.301D-06. It= 17 PL= 0.138D-05 DiagD=F ESCF= 2.035039 Diff= 0.124D-07 RMSDP= 0.221D-06. 3-point extrapolation. It= 18 PL= 0.100D-05 DiagD=F ESCF= 2.035039 Diff=-0.771D-09 RMSDP= 0.567D-06. It= 19 PL= 0.409D-05 DiagD=F ESCF= 2.035039 Diff=-0.275D-09 RMSDP= 0.260D-06. It= 20 PL= 0.115D-05 DiagD=F ESCF= 2.035039 Diff= 0.626D-09 RMSDP= 0.189D-06. It= 21 PL= 0.840D-06 DiagD=F ESCF= 2.035039 Diff=-0.608D-09 RMSDP= 0.509D-06. It= 22 PL= 0.659D-07 DiagD=F ESCF= 2.035039 Diff=-0.226D-08 RMSDP= 0.177D-07. Energy= 0.074787771157 NIter= 23. Dipole moment= 2.607563 -0.189052 -0.751991 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004924264 -0.015232203 -0.041153536 2 6 0.001134057 -0.011215061 -0.050383936 3 1 0.033603751 0.008377110 0.001142562 4 1 -0.027520526 0.011334985 -0.019207174 5 6 0.007749262 0.010281399 0.017082230 6 8 0.000759901 -0.000715264 -0.003384749 7 6 -0.004877953 0.014160714 0.010932232 8 8 -0.001225219 -0.002254098 -0.002174020 9 8 -0.002701946 -0.000584688 0.000228523 10 6 -0.005440465 -0.005984448 -0.019760165 11 6 0.003023467 0.016110513 0.014000244 12 6 -0.004893253 0.002979733 0.004521157 13 6 0.000167548 -0.003548227 -0.029261126 14 6 0.008411480 -0.009712435 0.105263412 15 6 -0.008374679 -0.016275264 0.004956042 16 1 -0.002975338 0.001059466 0.004893762 17 1 -0.001205282 0.000543507 0.001480253 18 1 0.001092007 -0.000172444 -0.000580998 19 1 0.000755408 0.000562447 -0.001349378 20 1 -0.012110389 0.000069064 -0.039054327 21 1 -0.003954578 -0.000325471 -0.000156757 22 1 -0.005555776 -0.008587339 0.024671548 23 1 0.019214261 0.009128003 0.017294203 ------------------------------------------------------------------- Cartesian Forces: Max 0.105263412 RMS 0.018861171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.148524293 RMS 0.021535838 Search for a saddle point. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.13618 -0.06288 -0.00557 0.00227 0.00563 Eigenvalues --- 0.01137 0.01261 0.01321 0.02168 0.02248 Eigenvalues --- 0.02520 0.03058 0.03773 0.04313 0.04617 Eigenvalues --- 0.05123 0.05277 0.05663 0.06226 0.07790 Eigenvalues --- 0.07992 0.08787 0.09893 0.10995 0.11320 Eigenvalues --- 0.11589 0.11744 0.11995 0.12294 0.13153 Eigenvalues --- 0.16289 0.17041 0.17592 0.18967 0.25323 Eigenvalues --- 0.29380 0.29394 0.29871 0.31336 0.32275 Eigenvalues --- 0.33037 0.33347 0.35234 0.35403 0.35753 Eigenvalues --- 0.36740 0.36841 0.38837 0.40148 0.41685 Eigenvalues --- 0.41890 0.45831 0.46996 0.53655 0.57635 Eigenvalues --- 0.65847 0.72690 0.87154 1.08401 1.19126 Eigenvalues --- 1.20675 1.40232 5.797311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23991 0.02281 -0.00748 0.01164 0.03212 R6 R7 R8 R9 R10 1 -0.02644 0.00547 -0.00595 0.00419 -0.01366 R11 R12 R13 R14 R15 1 0.22631 0.03512 0.02577 -0.21716 -0.00323 R16 R17 R18 R19 R20 1 0.14809 0.00038 0.00985 0.00311 -0.01106 R21 R22 R23 R24 A1 1 0.00384 -0.00318 -0.00362 -0.05239 -0.07356 A2 A3 A4 A5 A6 1 -0.02894 -0.07886 -0.16957 -0.05511 -0.03444 A7 A8 A9 A10 A11 1 -0.07387 -0.02154 0.03143 -0.00987 -0.02614 A12 A13 A14 A15 A16 1 0.03237 -0.00608 0.02365 0.01019 -0.05267 A17 A18 A19 A20 A21 1 0.02173 -0.03206 -0.02746 0.05599 -0.02921 A22 A23 A24 A25 A26 1 0.04671 -0.01888 0.08749 -0.05726 -0.03113 A27 A28 A29 A30 A31 1 -0.06066 -0.05345 0.08233 0.11995 -0.03706 A32 A33 A34 A35 A36 1 -0.04188 -0.02021 0.08465 -0.07784 -0.00328 A37 A38 A39 D1 D2 1 -0.01781 0.03682 -0.20196 0.00649 0.18266 D3 D4 D5 D6 D7 1 -0.15534 0.02084 0.02996 0.02805 -0.15018 D8 D9 D10 D11 D12 1 -0.15209 0.08954 -0.14563 -0.07030 -0.06354 D13 D14 D15 D16 D17 1 0.22570 0.23246 0.16833 -0.06687 -0.06820 D18 D19 D20 D21 D22 1 0.08009 0.08493 0.18926 0.12767 -0.04953 D23 D24 D25 D26 D27 1 -0.11113 -0.20670 -0.16226 -0.11424 0.02556 D28 D29 D30 D31 D32 1 0.07000 0.11802 -0.03763 -0.07897 0.02555 D33 D34 D35 D36 D37 1 -0.01579 -0.09900 -0.02548 -0.05790 0.01561 D38 D39 D40 D41 D42 1 0.07332 0.12315 0.09538 0.00297 0.05279 D43 D44 D45 D46 D47 1 0.02502 0.05752 -0.03552 -0.06765 0.01824 D48 D49 D50 D51 D52 1 -0.07480 -0.10693 0.12301 0.02997 -0.00216 D53 D54 D55 1 -0.21640 -0.13104 -0.13751 RFO step: Lambda0=1.496054701D-02 Lambda=-8.72766511D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.06505530 RMS(Int)= 0.00153554 Iteration 2 RMS(Cart)= 0.00192193 RMS(Int)= 0.00054614 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00054613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 0.04857 0.00000 0.04450 0.04448 2.68970 R2 2.07407 0.00550 0.00000 0.00390 0.00390 2.07797 R3 2.80969 -0.00690 0.00000 -0.00574 -0.00574 2.80395 R4 2.12510 0.01956 0.00000 -0.01631 -0.01631 2.10879 R5 2.82497 0.00281 0.00000 0.00033 0.00032 2.82529 R6 2.72021 0.08722 0.00000 0.12167 0.12167 2.84188 R7 2.30242 0.00190 0.00000 0.00157 0.00157 2.30399 R8 2.66963 -0.00076 0.00000 -0.00005 -0.00003 2.66960 R9 2.30317 0.00146 0.00000 0.00128 0.00128 2.30445 R10 2.65595 -0.00110 0.00000 -0.00268 -0.00267 2.65328 R11 2.58904 0.01287 0.00000 0.03040 0.03039 2.61943 R12 2.80816 0.00988 0.00000 0.00652 0.00652 2.81468 R13 2.08167 0.00199 0.00000 0.00292 0.00292 2.08459 R14 2.67506 0.00006 0.00000 -0.02643 -0.02652 2.64854 R15 2.08066 0.00075 0.00000 -0.00004 -0.00004 2.08062 R16 2.57899 0.00689 0.00000 0.02079 0.02069 2.59968 R17 2.07937 0.00031 0.00000 0.00035 0.00035 2.07972 R18 2.78251 0.00104 0.00000 -0.00149 -0.00146 2.78105 R19 2.08102 0.00062 0.00000 0.00062 0.00062 2.08165 R20 2.86248 0.01008 0.00000 -0.00585 -0.00569 2.85679 R21 2.12055 -0.00065 0.00000 -0.00203 -0.00203 2.11852 R22 2.18575 0.01351 0.00000 0.00626 0.00626 2.19202 R23 2.12470 0.00105 0.00000 -0.00288 -0.00288 2.12182 R24 2.15051 0.03224 0.00000 -0.00464 -0.00464 2.14587 A1 1.85365 0.02452 0.00000 0.03486 0.03495 1.88860 A2 1.87389 0.00302 0.00000 -0.00421 -0.00427 1.86962 A3 2.09005 -0.01034 0.00000 -0.01514 -0.01520 2.07485 A4 1.83203 0.02391 0.00000 -0.02092 -0.02078 1.81125 A5 1.86809 -0.01787 0.00000 -0.01038 -0.01036 1.85773 A6 2.09456 0.00446 0.00000 0.01638 0.01622 2.11077 A7 2.10418 0.09017 0.00000 -0.04578 -0.04578 2.05839 A8 2.35873 0.00212 0.00000 0.00038 0.00039 2.35911 A9 1.89719 0.00009 0.00000 0.00443 0.00440 1.90159 A10 2.02721 -0.00222 0.00000 -0.00485 -0.00484 2.02238 A11 2.34967 -0.00392 0.00000 -0.00397 -0.00396 2.34571 A12 1.89779 0.00879 0.00000 0.00645 0.00643 1.90421 A13 2.03540 -0.00495 0.00000 -0.00255 -0.00253 2.03287 A14 1.88684 0.00565 0.00000 0.00379 0.00379 1.89062 A15 2.14151 -0.00059 0.00000 0.00091 -0.00014 2.14137 A16 2.11090 -0.00028 0.00000 -0.01097 -0.01135 2.09955 A17 2.02616 0.00029 0.00000 0.00419 0.00375 2.02990 A18 2.10525 -0.00244 0.00000 -0.00489 -0.00550 2.09975 A19 2.10857 0.00036 0.00000 -0.00906 -0.00897 2.09960 A20 2.06754 0.00182 0.00000 0.01213 0.01218 2.07972 A21 2.09534 0.00271 0.00000 -0.00462 -0.00529 2.09005 A22 2.06900 -0.00060 0.00000 0.01053 0.01073 2.07973 A23 2.11820 -0.00218 0.00000 -0.00671 -0.00649 2.11171 A24 2.15299 0.00285 0.00000 0.00842 0.00793 2.16092 A25 2.10946 -0.00201 0.00000 -0.00748 -0.00744 2.10201 A26 2.02064 -0.00089 0.00000 -0.00137 -0.00138 2.01926 A27 2.02293 -0.00026 0.00000 0.00417 0.00266 2.02559 A28 1.98111 0.01073 0.00000 0.03066 0.02883 2.00994 A29 1.86395 -0.00951 0.00000 -0.00483 -0.00536 1.85859 A30 2.26894 -0.01409 0.00000 -0.04762 -0.04840 2.22054 A31 1.54652 0.02501 0.00000 0.05144 0.05250 1.59902 A32 1.47187 0.00187 0.00000 0.02054 0.02268 1.49456 A33 1.98891 0.00108 0.00000 -0.00702 -0.00704 1.98188 A34 1.89754 -0.00361 0.00000 0.01232 0.01209 1.90963 A35 1.90153 -0.00268 0.00000 -0.02755 -0.02731 1.87422 A36 1.90639 -0.00327 0.00000 0.00725 0.00723 1.91362 A37 1.88697 0.01443 0.00000 0.00514 0.00476 1.89173 A38 1.87959 -0.00639 0.00000 0.01069 0.01074 1.89032 A39 1.85177 0.14852 0.00000 -0.00853 -0.00853 1.84325 D1 -0.00580 0.00805 0.00000 0.01253 0.01260 0.00680 D2 -2.24963 -0.00128 0.00000 0.01164 0.01145 -2.23818 D3 2.24957 0.01303 0.00000 0.01370 0.01390 2.26348 D4 0.00574 0.00370 0.00000 0.01280 0.01275 0.01849 D5 3.09905 -0.00879 0.00000 -0.01280 -0.01276 3.08629 D6 -0.02989 -0.00683 0.00000 -0.00866 -0.00865 -0.03854 D7 -1.07166 0.01963 0.00000 0.02000 0.01995 -1.05171 D8 2.08258 0.02159 0.00000 0.02414 0.02406 2.10664 D9 1.70846 0.03730 0.00000 0.01682 0.01690 1.72536 D10 -2.47505 0.03626 0.00000 -0.00359 -0.00367 -2.47871 D11 -3.09156 0.00428 0.00000 -0.01016 -0.01015 -3.10171 D12 0.02034 0.00068 0.00000 -0.01292 -0.01289 0.00745 D13 1.11002 -0.01581 0.00000 0.01542 0.01550 1.12552 D14 -2.06127 -0.01941 0.00000 0.01266 0.01276 -2.04851 D15 -0.30975 0.03662 0.00000 0.00323 0.00323 -0.30652 D16 0.04266 0.00739 0.00000 0.00066 0.00070 0.04336 D17 -3.08899 0.00889 0.00000 0.00389 0.00389 -3.08511 D18 -0.03907 -0.00525 0.00000 0.00728 0.00738 -0.03169 D19 3.07888 -0.00815 0.00000 0.00502 0.00513 3.08401 D20 0.14087 0.00748 0.00000 0.07566 0.07564 0.21651 D21 -3.06667 0.00291 0.00000 0.04330 0.04340 -3.02327 D22 -3.10793 0.00080 0.00000 0.00809 0.00822 -3.09971 D23 -0.03228 -0.00377 0.00000 -0.02426 -0.02402 -0.05630 D24 -0.35238 0.00376 0.00000 -0.04712 -0.04722 -0.39961 D25 1.77828 -0.00237 0.00000 -0.03347 -0.03377 1.74451 D26 -2.46103 -0.01351 0.00000 -0.02915 -0.02960 -2.49063 D27 2.89157 0.01017 0.00000 0.01825 0.01855 2.91011 D28 -1.26095 0.00404 0.00000 0.03190 0.03200 -1.22895 D29 0.78292 -0.00710 0.00000 0.03623 0.03617 0.81909 D30 0.08753 -0.00553 0.00000 -0.02076 -0.02062 0.06692 D31 -3.09193 -0.00750 0.00000 -0.04426 -0.04457 -3.13650 D32 -2.98964 -0.00101 0.00000 0.01162 0.01203 -2.97761 D33 0.11409 -0.00298 0.00000 -0.01188 -0.01193 0.10216 D34 -0.07515 -0.00856 0.00000 -0.06243 -0.06269 -0.13784 D35 3.08195 -0.00436 0.00000 -0.02765 -0.02821 3.05374 D36 3.10540 -0.00658 0.00000 -0.03864 -0.03866 3.06674 D37 -0.02069 -0.00237 0.00000 -0.00386 -0.00418 -0.02487 D38 -0.15075 0.01907 0.00000 0.08396 0.08453 -0.06621 D39 2.85334 -0.00633 0.00000 -0.00582 -0.00772 2.84562 D40 -1.84024 -0.00508 0.00000 0.02485 0.02478 -1.81546 D41 2.97606 0.01505 0.00000 0.05075 0.05149 3.02755 D42 -0.30303 -0.01035 0.00000 -0.03903 -0.04077 -0.34380 D43 1.28657 -0.00910 0.00000 -0.00836 -0.00827 1.27830 D44 0.34086 -0.01608 0.00000 -0.03078 -0.03070 0.31017 D45 -1.78492 -0.00974 0.00000 -0.04723 -0.04684 -1.83176 D46 2.45762 -0.00841 0.00000 -0.06677 -0.06641 2.39121 D47 -2.63590 0.01172 0.00000 0.06827 0.06634 -2.56956 D48 1.52150 0.01805 0.00000 0.05182 0.05020 1.57170 D49 -0.51915 0.01939 0.00000 0.03228 0.03063 -0.48852 D50 2.22638 -0.01418 0.00000 -0.00977 -0.00924 2.21714 D51 0.10060 -0.00785 0.00000 -0.02622 -0.02538 0.07522 D52 -1.94005 -0.00652 0.00000 -0.04576 -0.04496 -1.98500 D53 0.90743 0.00398 0.00000 -0.00742 -0.00723 0.90020 D54 -1.26261 -0.00488 0.00000 0.01531 0.01523 -1.24738 D55 2.96268 -0.00530 0.00000 -0.00176 -0.00187 2.96081 Item Value Threshold Converged? Maximum Force 0.148524 0.000450 NO RMS Force 0.021536 0.000300 NO Maximum Displacement 0.279530 0.001800 NO RMS Displacement 0.065176 0.001200 NO Predicted change in Energy=-2.215238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725495 1.330724 -0.132541 2 6 0 -0.689112 1.216404 -0.024501 3 1 0 1.158870 0.323424 -0.050755 4 1 0 -0.857421 0.122090 0.114902 5 6 0 1.007228 2.135669 -1.346755 6 8 0 2.012560 2.573146 -1.880063 7 6 0 -1.263065 1.938626 -1.201036 8 8 0 -2.395087 2.183165 -1.582889 9 8 0 -0.214701 2.452452 -1.980969 10 6 0 -1.351546 1.708170 1.770462 11 6 0 -0.692775 2.927710 1.782107 12 6 0 0.697087 2.979162 1.955212 13 6 0 1.418826 1.810711 2.034870 14 6 0 0.807526 0.474517 2.116798 15 6 0 -0.701528 0.438570 2.199525 16 1 0 -2.439741 1.665172 1.594820 17 1 0 -1.240960 3.857264 1.563789 18 1 0 1.200218 3.957897 1.966256 19 1 0 2.518808 1.836757 2.087772 20 1 0 1.494293 -0.379194 1.879439 21 1 0 -1.016264 0.194360 3.249298 22 1 0 -1.078378 -0.384221 1.513620 23 1 0 0.908973 0.133173 3.220750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423326 0.000000 3 H 1.099616 2.052593 0.000000 4 H 2.006900 1.115923 2.033078 0.000000 5 C 1.483788 2.339011 2.233124 3.109318 0.000000 6 O 2.500796 3.547237 3.022648 4.268998 1.219219 7 C 2.337862 1.495079 3.130143 2.279483 2.283483 8 O 3.545166 2.504706 4.293796 3.081387 3.410831 9 O 2.357738 2.362339 3.185150 3.199429 1.412689 10 C 2.842180 1.975487 3.396549 2.345355 3.932380 11 C 2.868402 2.488457 3.683786 3.267749 3.647892 12 C 2.660238 2.991343 3.360073 3.737124 3.422083 13 C 2.325675 3.006263 2.574768 3.423305 3.422046 14 C 2.408183 2.715784 2.201035 2.627516 3.846493 15 C 2.875911 2.356156 2.922002 2.114265 4.286735 16 H 3.621375 2.426582 4.178302 2.659887 4.555857 17 H 3.623242 3.130710 4.566614 4.024662 4.060727 18 H 3.395931 3.879236 4.156854 4.730201 3.786001 19 H 2.898590 3.890666 2.951762 4.269803 3.764332 20 H 2.750079 3.307292 2.081305 2.982522 4.119478 21 H 3.970124 3.445195 3.954519 3.139251 5.383949 22 H 2.984098 2.253740 2.820161 1.503857 4.345267 23 H 3.565439 3.776099 3.286547 3.573033 4.988161 6 7 8 9 10 6 O 0.000000 7 C 3.404911 0.000000 8 O 4.434834 1.219461 0.000000 9 O 2.232811 1.404058 2.232726 0.000000 10 C 5.039020 2.981735 3.543948 3.989938 0.000000 11 C 4.566842 3.194160 3.843880 3.822978 1.386143 12 C 4.074880 3.858343 4.765849 4.074592 2.417944 13 C 4.032435 4.204759 5.269995 4.382603 2.784850 14 C 4.672392 4.176001 5.183040 4.663568 2.510666 15 C 5.344691 3.758897 4.496489 4.665752 1.489464 16 H 5.720334 3.045678 3.219961 4.284493 1.103118 17 H 4.908612 3.365400 3.746492 3.948672 2.161839 18 H 4.167926 4.491877 5.354655 4.455216 3.407507 19 H 4.067219 5.012903 6.143298 4.940223 3.885467 20 H 4.808198 4.739688 5.803506 5.083466 3.530972 21 H 6.414261 4.786319 5.404308 5.753014 2.142660 22 H 5.460494 3.577581 4.232442 4.583099 2.125722 23 H 5.761047 5.246866 6.180149 5.805134 3.113503 11 12 13 14 15 11 C 0.000000 12 C 1.401546 0.000000 13 C 2.402174 1.375693 0.000000 14 C 2.895010 2.512281 1.471671 0.000000 15 C 2.523912 2.910399 2.530965 1.511747 0.000000 16 H 2.163555 3.419963 3.886306 3.497838 2.211698 17 H 1.101018 2.163401 3.388918 3.993131 3.518895 18 H 2.163012 1.100538 2.159377 3.508676 4.007083 19 H 3.405565 2.154374 1.101561 2.187470 3.512545 20 H 3.965899 3.452511 2.196710 1.121075 2.364914 21 H 3.119054 3.516441 3.164979 2.165007 1.122819 22 H 3.345096 3.828790 3.365332 2.158214 1.135547 23 H 3.527709 3.121880 2.116694 1.159965 1.931290 16 17 18 19 20 16 H 0.000000 17 H 2.498662 0.000000 18 H 4.317853 2.476178 0.000000 19 H 4.985945 4.300333 2.500536 0.000000 20 H 4.442642 5.052605 4.347916 2.450198 0.000000 21 H 2.631896 4.038354 4.552274 4.067351 2.916912 22 H 2.461690 4.244897 4.924517 4.266396 2.598554 23 H 4.025489 4.608317 4.035727 2.603345 1.550559 21 22 23 21 H 0.000000 22 H 1.830627 0.000000 23 H 1.926421 2.670497 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 -0.240736 0.741549 -0.643683 2 6 0 -0.228903 -0.681159 -0.603433 3 1 0 0.114740 1.060237 -1.634254 4 1 0 0.152025 -0.972367 -1.611092 5 6 0 -1.583195 1.180269 -0.188759 6 8 0 -2.118073 2.256837 0.014714 7 6 0 -1.587751 -1.102771 -0.144047 8 8 0 -2.111345 -2.177213 0.097841 9 8 0 -2.375775 0.039610 0.068931 10 6 0 1.334765 -1.396086 0.369383 11 6 0 1.111773 -0.614052 1.491920 12 6 0 1.384829 0.760313 1.462036 13 6 0 1.801021 1.348308 0.290039 14 6 0 2.146325 0.595357 -0.926367 15 6 0 2.107019 -0.911265 -0.808359 16 1 0 1.082811 -2.469989 0.380331 17 1 0 0.632952 -1.046587 2.384043 18 1 0 1.205346 1.362455 2.365581 19 1 0 1.939244 2.439599 0.231610 20 1 0 2.177942 1.201231 -1.869090 21 1 0 3.154185 -1.313453 -0.759277 22 1 0 1.607122 -1.330450 -1.737797 23 1 0 3.304295 0.592674 -0.994321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558811 0.7846929 0.6088565 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 418.3087851010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.534416 Diff= 0.112D+02 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 2.497108 Diff=-0.130D+02 RMSDP= 0.539D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 1.558256 Diff=-0.939D+00 RMSDP= 0.283D-02. It= 4 PL= 0.497D-02 DiagD=F ESCF= 1.387778 Diff=-0.170D+00 RMSDP= 0.578D-03. It= 5 PL= 0.170D-02 DiagD=F ESCF= 1.433094 Diff= 0.453D-01 RMSDP= 0.389D-03. It= 6 PL= 0.111D-02 DiagD=F ESCF= 1.430561 Diff=-0.253D-02 RMSDP= 0.629D-03. It= 7 PL= 0.411D-03 DiagD=F ESCF= 1.426236 Diff=-0.433D-02 RMSDP= 0.123D-03. It= 8 PL= 0.315D-03 DiagD=F ESCF= 1.428027 Diff= 0.179D-02 RMSDP= 0.926D-04. 3-point extrapolation. It= 9 PL= 0.234D-03 DiagD=F ESCF= 1.427893 Diff=-0.134D-03 RMSDP= 0.249D-03. It= 10 PL= 0.966D-03 DiagD=F ESCF= 1.427839 Diff=-0.541D-04 RMSDP= 0.106D-03. It= 11 PL= 0.264D-03 DiagD=F ESCF= 1.427948 Diff= 0.109D-03 RMSDP= 0.799D-04. It= 12 PL= 0.199D-03 DiagD=F ESCF= 1.427848 Diff=-0.996D-04 RMSDP= 0.240D-03. It= 13 PL= 0.138D-04 DiagD=F ESCF= 1.427335 Diff=-0.513D-03 RMSDP= 0.192D-05. It= 14 PL= 0.117D-04 DiagD=F ESCF= 1.427718 Diff= 0.383D-03 RMSDP= 0.131D-05. It= 15 PL= 0.407D-05 DiagD=F ESCF= 1.427718 Diff=-0.300D-07 RMSDP= 0.132D-05. It= 16 PL= 0.132D-05 DiagD=F ESCF= 1.427718 Diff=-0.218D-07 RMSDP= 0.381D-06. It= 17 PL= 0.955D-06 DiagD=F ESCF= 1.427718 Diff= 0.516D-08 RMSDP= 0.286D-06. 3-point extrapolation. It= 18 PL= 0.736D-06 DiagD=F ESCF= 1.427718 Diff=-0.122D-08 RMSDP= 0.703D-06. It= 19 PL= 0.281D-05 DiagD=F ESCF= 1.427718 Diff=-0.726D-09 RMSDP= 0.335D-06. It= 20 PL= 0.818D-06 DiagD=F ESCF= 1.427718 Diff= 0.130D-08 RMSDP= 0.251D-06. It= 21 PL= 0.602D-06 DiagD=F ESCF= 1.427718 Diff=-0.105D-08 RMSDP= 0.712D-06. It= 22 PL= 0.907D-07 DiagD=F ESCF= 1.427718 Diff=-0.453D-08 RMSDP= 0.228D-07. Energy= 0.052468684468 NIter= 23. Dipole moment= 2.687773 -0.102478 -0.677462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005313379 -0.007871437 -0.027606668 2 6 0.000887634 -0.004374253 -0.033668826 3 1 0.026289106 0.007544936 -0.000433555 4 1 -0.027005388 0.005585486 -0.019910739 5 6 0.006226066 0.007843602 0.014672905 6 8 0.000717734 -0.000599564 -0.002905204 7 6 -0.003455560 0.009309033 0.010262013 8 8 -0.001235587 -0.001687094 -0.001883924 9 8 -0.002253793 -0.000162892 0.000387972 10 6 0.001803232 -0.010057592 -0.036074281 11 6 0.006706862 0.017318150 0.015565477 12 6 -0.010816129 0.006851323 0.006902624 13 6 0.002168890 -0.009444159 -0.040183439 14 6 0.009689314 -0.010412058 0.105506244 15 6 -0.009627942 -0.013073816 0.005266250 16 1 -0.001780498 0.000940765 0.004930321 17 1 -0.001261410 0.000445285 0.002031369 18 1 0.001198403 -0.000334794 -0.000497931 19 1 0.000657251 0.000619784 -0.001063223 20 1 -0.011801164 0.001031484 -0.035573497 21 1 -0.002777189 -0.000566106 -0.000110118 22 1 -0.004642097 -0.009449482 0.022840456 23 1 0.014998885 0.010543397 0.011545775 ------------------------------------------------------------------- Cartesian Forces: Max 0.105506244 RMS 0.018075986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065989289 RMS 0.013261382 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.19037 -0.05500 -0.00157 0.00231 0.00588 Eigenvalues --- 0.01184 0.01307 0.01834 0.02063 0.02242 Eigenvalues --- 0.02569 0.03069 0.03979 0.04359 0.04643 Eigenvalues --- 0.05067 0.05447 0.05685 0.06781 0.07840 Eigenvalues --- 0.08295 0.08684 0.09832 0.10960 0.11266 Eigenvalues --- 0.11567 0.11666 0.11966 0.12132 0.13130 Eigenvalues --- 0.16284 0.16993 0.17455 0.18902 0.25321 Eigenvalues --- 0.29240 0.29432 0.29887 0.31337 0.32268 Eigenvalues --- 0.33034 0.33294 0.35224 0.35412 0.35751 Eigenvalues --- 0.36749 0.36835 0.38817 0.40031 0.41661 Eigenvalues --- 0.41884 0.45792 0.46892 0.53612 0.57694 Eigenvalues --- 0.65870 0.72535 0.87152 1.08406 1.19126 Eigenvalues --- 1.20674 1.40131 5.813411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26039 0.02144 -0.00715 -0.00144 0.02570 R6 R7 R8 R9 R10 1 0.06789 0.00610 -0.00718 0.00469 -0.01058 R11 R12 R13 R14 R15 1 0.24083 0.04450 0.02444 -0.23102 -0.00357 R16 R17 R18 R19 R20 1 0.16846 0.00034 0.01663 0.00254 -0.01909 R21 R22 R23 R24 A1 1 0.00210 -0.00726 -0.00444 -0.05911 -0.04085 A2 A3 A4 A5 A6 1 -0.03099 -0.07762 -0.15437 -0.05807 -0.02097 A7 A8 A9 A10 A11 1 -0.12773 -0.02036 0.03070 -0.01027 -0.02460 A12 A13 A14 A15 A16 1 0.03441 -0.00973 0.02621 0.01373 -0.05707 A17 A18 A19 A20 A21 1 0.00727 -0.04134 -0.02517 0.05956 -0.03243 A22 A23 A24 A25 A26 1 0.05002 -0.02069 0.08460 -0.05723 -0.03144 A27 A28 A29 A30 A31 1 -0.05537 -0.02305 0.07424 0.06527 0.01158 A32 A33 A34 A35 A36 1 -0.01436 -0.02878 0.08735 -0.09138 0.00146 A37 A38 A39 D1 D2 1 -0.00820 0.04004 -0.21005 0.02920 0.17439 D3 D4 D5 D6 D7 1 -0.11580 0.02939 0.02126 0.01558 -0.11671 D8 D9 D10 D11 D12 1 -0.12239 0.11265 -0.10379 -0.06948 -0.06602 D13 D14 D15 D16 D17 1 0.19855 0.20201 0.12897 -0.05598 -0.06023 D18 D19 D20 D21 D22 1 0.07581 0.07807 0.22679 0.14747 -0.02528 D23 D24 D25 D26 D27 1 -0.10460 -0.21429 -0.16737 -0.12416 0.03449 D28 D29 D30 D31 D32 1 0.08141 0.12462 -0.04859 -0.10588 0.03449 D33 D34 D35 D36 D37 1 -0.02280 -0.14706 -0.04345 -0.09124 0.01237 D38 D39 D40 D41 D42 1 0.14681 0.10170 0.11384 0.04679 0.00169 D43 D44 D45 D46 D47 1 0.01383 0.01517 -0.07907 -0.12332 0.08306 D48 D49 D50 D51 D52 1 -0.01119 -0.05544 0.09414 -0.00010 -0.04436 D53 D54 D55 1 -0.19711 -0.10266 -0.12231 RFO step: Lambda0=1.113035633D-04 Lambda=-7.55677109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.05875307 RMS(Int)= 0.00180135 Iteration 2 RMS(Cart)= 0.00391825 RMS(Int)= 0.00065029 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00065028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68970 0.03980 0.00000 0.01276 0.01283 2.70252 R2 2.07797 0.00342 0.00000 -0.00083 -0.00083 2.07714 R3 2.80395 -0.00596 0.00000 -0.00125 -0.00126 2.80269 R4 2.10879 0.01985 0.00000 -0.00767 -0.00767 2.10112 R5 2.82529 0.00076 0.00000 -0.00826 -0.00821 2.81708 R6 2.84188 0.06287 0.00000 0.09586 0.09586 2.93774 R7 2.30399 0.00165 0.00000 0.00062 0.00062 2.30461 R8 2.66960 -0.00062 0.00000 -0.00046 -0.00054 2.66906 R9 2.30445 0.00140 0.00000 0.00052 0.00052 2.30497 R10 2.65328 -0.00084 0.00000 0.00236 0.00233 2.65561 R11 2.61943 0.01401 0.00000 0.00196 0.00195 2.62138 R12 2.81468 0.00819 0.00000 0.00587 0.00579 2.82047 R13 2.08459 0.00093 0.00000 -0.00170 -0.00170 2.08289 R14 2.64854 -0.00402 0.00000 -0.00409 -0.00417 2.64436 R15 2.08062 0.00060 0.00000 -0.00020 -0.00020 2.08042 R16 2.59968 0.01053 0.00000 0.01062 0.01052 2.61020 R17 2.07972 0.00025 0.00000 0.00016 0.00016 2.07988 R18 2.78105 0.00122 0.00000 0.00373 0.00380 2.78485 R19 2.08165 0.00062 0.00000 -0.00029 -0.00029 2.08136 R20 2.85679 0.00752 0.00000 -0.00787 -0.00768 2.84911 R21 2.11852 -0.00048 0.00000 -0.00224 -0.00224 2.11628 R22 2.19202 0.00920 0.00000 0.00077 0.00077 2.19278 R23 2.12182 0.00080 0.00000 -0.00089 -0.00089 2.12093 R24 2.14587 0.01837 0.00000 -0.00240 -0.00240 2.14347 A1 1.88860 0.01988 0.00000 0.03647 0.03638 1.92498 A2 1.86962 0.00214 0.00000 -0.00170 -0.00169 1.86794 A3 2.07485 -0.00944 0.00000 -0.00231 -0.00270 2.07216 A4 1.81125 0.02439 0.00000 0.01921 0.01886 1.83011 A5 1.85773 -0.01410 0.00000 -0.00067 -0.00082 1.85690 A6 2.11077 0.00230 0.00000 0.01883 0.01864 2.12941 A7 2.05839 0.03341 0.00000 -0.04607 -0.04607 2.01233 A8 2.35911 0.00179 0.00000 0.00223 0.00223 2.36135 A9 1.90159 -0.00013 0.00000 -0.00090 -0.00093 1.90066 A10 2.02238 -0.00168 0.00000 -0.00126 -0.00126 2.02112 A11 2.34571 -0.00324 0.00000 0.00221 0.00216 2.34787 A12 1.90421 0.00721 0.00000 0.00105 0.00113 1.90534 A13 2.03287 -0.00408 0.00000 -0.00337 -0.00341 2.02946 A14 1.89062 0.00460 0.00000 0.00156 0.00151 1.89213 A15 2.14137 -0.00002 0.00000 0.00580 0.00536 2.14673 A16 2.09955 -0.00029 0.00000 0.00125 0.00138 2.10093 A17 2.02990 -0.00082 0.00000 -0.00873 -0.00852 2.02138 A18 2.09975 -0.00258 0.00000 -0.00657 -0.00683 2.09292 A19 2.09960 0.00034 0.00000 0.00152 0.00158 2.10119 A20 2.07972 0.00176 0.00000 0.00359 0.00365 2.08337 A21 2.09005 0.00166 0.00000 -0.00013 -0.00052 2.08953 A22 2.07973 -0.00010 0.00000 0.00295 0.00306 2.08279 A23 2.11171 -0.00175 0.00000 -0.00364 -0.00349 2.10822 A24 2.16092 0.00165 0.00000 -0.00187 -0.00192 2.15900 A25 2.10201 -0.00145 0.00000 0.00013 0.00005 2.10206 A26 2.01926 -0.00042 0.00000 0.00064 0.00048 2.01973 A27 2.02559 0.00008 0.00000 0.00544 0.00394 2.02953 A28 2.00994 0.00693 0.00000 0.03059 0.02783 2.03776 A29 1.85859 -0.00560 0.00000 -0.01252 -0.01301 1.84558 A30 2.22054 -0.01306 0.00000 -0.05893 -0.05963 2.16091 A31 1.59902 0.02159 0.00000 0.05589 0.05705 1.65608 A32 1.49456 0.00442 0.00000 0.03377 0.03641 1.53097 A33 1.98188 -0.00034 0.00000 -0.00262 -0.00231 1.97957 A34 1.90963 0.00169 0.00000 -0.00555 -0.00607 1.90356 A35 1.87422 -0.00664 0.00000 -0.01834 -0.01792 1.85630 A36 1.91362 -0.00341 0.00000 0.00896 0.00903 1.92264 A37 1.89173 0.00933 0.00000 0.01489 0.01449 1.90621 A38 1.89032 -0.00061 0.00000 0.00259 0.00243 1.89275 A39 1.84325 0.06599 0.00000 0.01200 0.01200 1.85525 D1 0.00680 0.00798 0.00000 0.02384 0.02368 0.03048 D2 -2.23818 -0.00097 0.00000 -0.00901 -0.00923 -2.24741 D3 2.26348 0.01093 0.00000 0.04414 0.04424 2.30772 D4 0.01849 0.00198 0.00000 0.01129 0.01134 0.02983 D5 3.08629 -0.00638 0.00000 -0.01086 -0.01082 3.07547 D6 -0.03854 -0.00496 0.00000 -0.01565 -0.01567 -0.05422 D7 -1.05171 0.01550 0.00000 0.03532 0.03528 -1.01642 D8 2.10664 0.01692 0.00000 0.03053 0.03044 2.13708 D9 1.72536 0.02172 0.00000 0.03612 0.03585 1.76121 D10 -2.47871 0.02461 0.00000 0.06261 0.06288 -2.41584 D11 -3.10171 0.00582 0.00000 0.00126 0.00127 -3.10043 D12 0.00745 0.00168 0.00000 -0.00335 -0.00339 0.00406 D13 1.12552 -0.01648 0.00000 -0.03606 -0.03609 1.08943 D14 -2.04851 -0.02062 0.00000 -0.04067 -0.04075 -2.08926 D15 -0.30652 0.01213 0.00000 -0.07708 -0.07708 -0.38360 D16 0.04336 0.00614 0.00000 0.01364 0.01367 0.05702 D17 -3.08511 0.00722 0.00000 0.00985 0.00984 -3.07526 D18 -0.03169 -0.00488 0.00000 -0.00652 -0.00650 -0.03820 D19 3.08401 -0.00822 0.00000 -0.01010 -0.01011 3.07390 D20 0.21651 0.01065 0.00000 0.03620 0.03633 0.25283 D21 -3.02327 0.00501 0.00000 0.01898 0.01918 -3.00409 D22 -3.09971 0.00266 0.00000 0.02360 0.02336 -3.07635 D23 -0.05630 -0.00298 0.00000 0.00638 0.00621 -0.05009 D24 -0.39961 -0.00107 0.00000 -0.00735 -0.00775 -0.40736 D25 1.74451 -0.00446 0.00000 -0.00171 -0.00219 1.74232 D26 -2.49063 -0.00799 0.00000 -0.01186 -0.01227 -2.50290 D27 2.91011 0.00658 0.00000 0.00392 0.00382 2.91393 D28 -1.22895 0.00318 0.00000 0.00956 0.00938 -1.21957 D29 0.81909 -0.00035 0.00000 -0.00059 -0.00071 0.81839 D30 0.06692 -0.00490 0.00000 -0.00965 -0.00939 0.05753 D31 -3.13650 -0.00837 0.00000 -0.02482 -0.02496 3.12172 D32 -2.97761 0.00075 0.00000 0.00748 0.00769 -2.96992 D33 0.10216 -0.00272 0.00000 -0.00769 -0.00788 0.09428 D34 -0.13784 -0.01111 0.00000 -0.04700 -0.04735 -0.18519 D35 3.05374 -0.00565 0.00000 -0.01920 -0.01989 3.03386 D36 3.06674 -0.00764 0.00000 -0.03179 -0.03178 3.03495 D37 -0.02487 -0.00218 0.00000 -0.00399 -0.00432 -0.02919 D38 -0.06621 0.01966 0.00000 0.07263 0.07308 0.00687 D39 2.84562 -0.00734 0.00000 -0.03107 -0.03334 2.81228 D40 -1.81546 -0.00274 0.00000 0.01150 0.01130 -1.80416 D41 3.02755 0.01441 0.00000 0.04602 0.04680 3.07435 D42 -0.34380 -0.01259 0.00000 -0.05768 -0.05962 -0.40343 D43 1.27830 -0.00799 0.00000 -0.01511 -0.01499 1.26332 D44 0.31017 -0.01325 0.00000 -0.04483 -0.04488 0.26528 D45 -1.83176 -0.01265 0.00000 -0.04248 -0.04211 -1.87387 D46 2.39121 -0.01541 0.00000 -0.05933 -0.05898 2.33222 D47 -2.56956 0.01416 0.00000 0.05815 0.05566 -2.51390 D48 1.57170 0.01475 0.00000 0.06051 0.05843 1.63013 D49 -0.48852 0.01199 0.00000 0.04366 0.04156 -0.44696 D50 2.21714 -0.00817 0.00000 -0.02840 -0.02781 2.18933 D51 0.07522 -0.00758 0.00000 -0.02604 -0.02504 0.05018 D52 -1.98500 -0.01034 0.00000 -0.04289 -0.04191 -2.02691 D53 0.90020 -0.00975 0.00000 0.05308 0.05327 0.95348 D54 -1.24738 -0.01086 0.00000 0.05848 0.05841 -1.18897 D55 2.96081 -0.01168 0.00000 0.03797 0.03784 2.99865 Item Value Threshold Converged? Maximum Force 0.065989 0.000450 NO RMS Force 0.013261 0.000300 NO Maximum Displacement 0.243531 0.001800 NO RMS Displacement 0.057468 0.001200 NO Predicted change in Energy=-2.306859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741253 1.333300 -0.120259 2 6 0 -0.677084 1.169684 -0.037952 3 1 0 1.241855 0.356655 -0.058993 4 1 0 -0.830618 0.076862 0.097740 5 6 0 1.011033 2.200262 -1.292965 6 8 0 2.005532 2.702017 -1.789462 7 6 0 -1.253972 1.910873 -1.195590 8 8 0 -2.386533 2.134962 -1.589093 9 8 0 -0.211081 2.488281 -1.939781 10 6 0 -1.356390 1.712697 1.775460 11 6 0 -0.689697 2.929136 1.767856 12 6 0 0.702626 2.962728 1.903696 13 6 0 1.412349 1.779968 1.976130 14 6 0 0.783410 0.457987 2.145062 15 6 0 -0.721751 0.440767 2.230514 16 1 0 -2.445027 1.672740 1.607663 17 1 0 -1.233316 3.860789 1.547622 18 1 0 1.223738 3.931815 1.877453 19 1 0 2.513705 1.789493 1.981033 20 1 0 1.402151 -0.433674 1.868925 21 1 0 -1.046988 0.224736 3.282757 22 1 0 -1.124718 -0.376723 1.555305 23 1 0 0.948829 0.170393 3.256990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430114 0.000000 3 H 1.099177 2.084175 0.000000 4 H 2.024090 1.111866 2.097139 0.000000 5 C 1.483120 2.342411 2.230438 3.136012 0.000000 6 O 2.501605 3.551374 3.013046 4.300780 1.219546 7 C 2.338985 1.490733 3.152237 2.283753 2.285493 8 O 3.547278 2.502002 4.320739 3.082540 3.411072 9 O 2.356180 2.360680 3.192525 3.217182 1.412406 10 C 2.852683 2.011165 3.457593 2.401487 3.906104 11 C 2.856447 2.521263 3.699449 3.308264 3.576641 12 C 2.598638 2.981376 3.306740 3.733703 3.300774 13 C 2.246047 2.965586 2.489299 3.385236 3.320344 14 C 2.428915 2.721232 2.253508 2.634743 3.861006 15 C 2.909146 2.383118 3.017394 2.166334 4.302705 16 H 3.640510 2.467131 4.254753 2.726355 4.542717 17 H 3.615101 3.172615 4.581117 4.072153 3.982887 18 H 3.312993 3.861511 4.065946 4.716823 3.618711 19 H 2.786598 3.826434 2.798630 4.202903 3.625716 20 H 2.741502 3.245020 2.089780 2.895340 4.133780 21 H 4.000905 3.472299 4.052591 3.195781 5.392160 22 H 3.035382 2.264999 2.957106 1.554584 4.394876 23 H 3.577884 3.807731 3.334111 3.627126 4.982603 6 7 8 9 10 6 O 0.000000 7 C 3.406311 0.000000 8 O 4.433050 1.219736 0.000000 9 O 2.231961 1.405291 2.231683 0.000000 10 C 4.998994 2.979413 3.543970 3.964377 0.000000 11 C 4.468820 3.183909 3.844355 3.764306 1.387177 12 C 3.924914 3.813168 4.735786 3.978980 2.412171 13 C 3.921954 4.145625 5.221909 4.297859 2.776816 14 C 4.691453 4.173938 5.177325 4.668731 2.507917 15 C 5.358314 3.765987 4.497909 4.673805 1.492530 16 H 5.692745 3.055085 3.230529 4.270829 1.102218 17 H 4.792601 3.365681 3.761298 3.884678 2.163644 18 H 3.945868 4.434732 5.317864 4.325942 3.404695 19 H 3.912490 4.929610 6.072683 4.825511 3.876311 20 H 4.855968 4.684350 5.736715 5.064245 3.496454 21 H 6.417336 4.789728 5.401691 5.753024 2.140491 22 H 5.519472 3.580115 4.217580 4.610706 2.113721 23 H 5.743903 5.263751 6.202313 5.807274 3.144466 11 12 13 14 15 11 C 0.000000 12 C 1.399337 0.000000 13 C 2.404695 1.381258 0.000000 14 C 2.901534 2.517640 1.473682 0.000000 15 C 2.531216 2.914781 2.532302 1.507683 0.000000 16 H 2.164573 3.414590 3.876418 3.491021 2.208026 17 H 1.100910 2.163602 3.393078 4.000398 3.524853 18 H 2.163010 1.100625 2.162349 3.511835 4.012106 19 H 3.406759 2.159274 1.101408 2.189460 3.514182 20 H 3.961632 3.467866 2.216261 1.119890 2.325157 21 H 3.120314 3.529810 3.189727 2.167743 1.122348 22 H 3.341126 3.822630 3.356355 2.164603 1.134275 23 H 3.537365 3.112741 2.108598 1.160370 1.979291 16 17 18 19 20 16 H 0.000000 17 H 2.501881 0.000000 18 H 4.316949 2.480111 0.000000 19 H 4.974139 4.303287 2.502855 0.000000 20 H 4.393861 5.048895 4.369141 2.488091 0.000000 21 H 2.618620 4.033150 4.568753 4.101400 2.903568 22 H 2.438494 4.238911 4.917573 4.255803 2.546894 23 H 4.061476 4.615488 4.015843 2.588124 1.580229 21 22 23 21 H 0.000000 22 H 1.830815 0.000000 23 H 1.996723 2.737639 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 -0.228678 0.726483 -0.683121 2 6 0 -0.216454 -0.702816 -0.636417 3 1 0 0.122945 1.078904 -1.663096 4 1 0 0.186495 -1.016907 -1.623951 5 6 0 -1.562035 1.165213 -0.204245 6 8 0 -2.093590 2.240726 0.014875 7 6 0 -1.567991 -1.119946 -0.165634 8 8 0 -2.092488 -2.191733 0.087209 9 8 0 -2.353888 0.024325 0.053114 10 6 0 1.335265 -1.370238 0.455141 11 6 0 1.063085 -0.536188 1.529636 12 6 0 1.292632 0.839880 1.420608 13 6 0 1.724760 1.369064 0.220149 14 6 0 2.182581 0.550658 -0.916667 15 6 0 2.153054 -0.943620 -0.718258 16 1 0 1.100070 -2.445631 0.510794 17 1 0 0.566834 -0.931148 2.429494 18 1 0 1.055597 1.495250 2.272477 19 1 0 1.812067 2.459280 0.090120 20 1 0 2.196478 1.045784 -1.921062 21 1 0 3.196897 -1.338921 -0.600816 22 1 0 1.684644 -1.431948 -1.628592 23 1 0 3.340378 0.627842 -0.914116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565053 0.7974298 0.6153687 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 419.1078981336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.843048 Diff= 0.105D+02 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 1.864708 Diff=-0.130D+02 RMSDP= 0.528D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= 0.950011 Diff=-0.915D+00 RMSDP= 0.256D-02. It= 4 PL= 0.477D-02 DiagD=F ESCF= 0.799478 Diff=-0.151D+00 RMSDP= 0.345D-03. It= 5 PL= 0.169D-02 DiagD=F ESCF= 0.842583 Diff= 0.431D-01 RMSDP= 0.167D-03. It= 6 PL= 0.896D-03 DiagD=F ESCF= 0.841989 Diff=-0.594D-03 RMSDP= 0.209D-03. It= 7 PL= 0.280D-03 DiagD=F ESCF= 0.841434 Diff=-0.555D-03 RMSDP= 0.337D-04. It= 8 PL= 0.188D-03 DiagD=F ESCF= 0.841691 Diff= 0.257D-03 RMSDP= 0.243D-04. It= 9 PL= 0.135D-03 DiagD=F ESCF= 0.841682 Diff=-0.933D-05 RMSDP= 0.554D-04. It= 10 PL= 0.166D-04 DiagD=F ESCF= 0.841652 Diff=-0.296D-04 RMSDP= 0.424D-05. It= 11 PL= 0.134D-04 DiagD=F ESCF= 0.841671 Diff= 0.185D-04 RMSDP= 0.307D-05. It= 12 PL= 0.874D-05 DiagD=F ESCF= 0.841671 Diff=-0.150D-06 RMSDP= 0.569D-05. It= 13 PL= 0.312D-05 DiagD=F ESCF= 0.841670 Diff=-0.337D-06 RMSDP= 0.920D-06. 4-point extrapolation. It= 14 PL= 0.249D-05 DiagD=F ESCF= 0.841671 Diff= 0.161D-06 RMSDP= 0.689D-06. It= 15 PL= 0.318D-05 DiagD=F ESCF= 0.841671 Diff= 0.104D-08 RMSDP= 0.440D-05. It= 16 PL= 0.266D-05 DiagD=F ESCF= 0.841670 Diff=-0.178D-06 RMSDP= 0.682D-06. It= 17 PL= 0.164D-05 DiagD=F ESCF= 0.841671 Diff= 0.169D-06 RMSDP= 0.519D-06. 3-point extrapolation. It= 18 PL= 0.134D-05 DiagD=F ESCF= 0.841671 Diff=-0.417D-08 RMSDP= 0.140D-05. It= 19 PL= 0.552D-05 DiagD=F ESCF= 0.841671 Diff=-0.173D-08 RMSDP= 0.591D-06. It= 20 PL= 0.148D-05 DiagD=F ESCF= 0.841671 Diff= 0.343D-08 RMSDP= 0.448D-06. It= 21 PL= 0.115D-05 DiagD=F ESCF= 0.841671 Diff=-0.311D-08 RMSDP= 0.134D-05. It= 22 PL= 0.123D-06 DiagD=F ESCF= 0.841671 Diff=-0.161D-07 RMSDP= 0.226D-07. Energy= 0.030931431829 NIter= 23. Dipole moment= 2.641726 -0.021364 -0.688273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005423262 -0.008772460 -0.022313668 2 6 0.006889139 -0.003287835 -0.026340241 3 1 0.021154978 0.007035215 -0.000775543 4 1 -0.025124844 0.004772182 -0.017001971 5 6 0.003878776 0.007842404 0.010990461 6 8 0.000634799 -0.000788782 -0.002145097 7 6 -0.004260429 0.007579371 0.009186524 8 8 -0.000852625 -0.001663378 -0.001898831 9 8 -0.000878686 0.000432961 0.000586220 10 6 0.002129701 -0.013957918 -0.035018688 11 6 0.009783191 0.015871920 0.014136934 12 6 -0.012849997 0.008607193 0.008287840 13 6 0.000576445 -0.010683285 -0.042597465 14 6 0.011463243 -0.010650986 0.098671633 15 6 -0.012826734 -0.006857974 0.003632448 16 1 -0.001762316 0.001275986 0.003807578 17 1 -0.001105692 0.000322600 0.002320671 18 1 0.001153103 -0.000417085 -0.000224757 19 1 0.000591895 0.000738462 -0.000252858 20 1 -0.010274265 0.002836042 -0.031480755 21 1 -0.001196816 -0.001182614 0.000203240 22 1 -0.003419409 -0.009092380 0.021562220 23 1 0.010873281 0.010040359 0.006664104 ------------------------------------------------------------------- Cartesian Forces: Max 0.098671633 RMS 0.016829446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051745043 RMS 0.010888934 Search for a saddle point. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.20098 -0.01638 -0.00211 0.00248 0.00586 Eigenvalues --- 0.01184 0.01314 0.01785 0.02198 0.02324 Eigenvalues --- 0.02688 0.03060 0.03961 0.04487 0.04732 Eigenvalues --- 0.04860 0.05424 0.05679 0.06401 0.07759 Eigenvalues --- 0.08307 0.08466 0.09923 0.10909 0.11175 Eigenvalues --- 0.11545 0.11652 0.11909 0.12082 0.13180 Eigenvalues --- 0.16208 0.17003 0.17420 0.18836 0.25395 Eigenvalues --- 0.29226 0.29461 0.29917 0.31345 0.32272 Eigenvalues --- 0.33031 0.33288 0.35216 0.35409 0.35753 Eigenvalues --- 0.36747 0.36832 0.38817 0.40006 0.41649 Eigenvalues --- 0.41863 0.45720 0.46818 0.53603 0.57674 Eigenvalues --- 0.65860 0.72399 0.87103 1.08712 1.19125 Eigenvalues --- 1.20688 1.40199 5.813691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26061 0.02128 -0.00543 -0.00764 0.02172 R6 R7 R8 R9 R10 1 0.11359 0.00609 -0.00745 0.00466 -0.00795 R11 R12 R13 R14 R15 1 0.23958 0.04492 0.02362 -0.23272 -0.00359 R16 R17 R18 R19 R20 1 0.17156 0.00041 0.01954 0.00227 -0.02119 R21 R22 R23 R24 A1 1 0.00140 -0.01011 -0.00465 -0.06106 -0.02060 A2 A3 A4 A5 A6 1 -0.03260 -0.07360 -0.14395 -0.05552 -0.00583 A7 A8 A9 A10 A11 1 -0.15101 -0.02014 0.03014 -0.00993 -0.02224 A12 A13 A14 A15 A16 1 0.03305 -0.01077 0.02713 0.01435 -0.05705 A17 A18 A19 A20 A21 1 0.00385 -0.04459 -0.02429 0.05998 -0.03498 A22 A23 A24 A25 A26 1 0.05156 -0.02094 0.07976 -0.05611 -0.03080 A27 A28 A29 A30 A31 1 -0.05565 -0.01287 0.07028 0.03211 0.03698 A32 A33 A34 A35 A36 1 0.00482 -0.03082 0.08625 -0.10093 0.00385 A37 A38 A39 D1 D2 1 0.00195 0.03962 -0.20478 0.04024 0.16892 D3 D4 D5 D6 D7 1 -0.09353 0.03515 0.01617 0.00793 -0.09778 D8 D9 D10 D11 D12 1 -0.10603 0.13084 -0.07593 -0.06982 -0.06827 D13 D14 D15 D16 D17 1 0.18107 0.18262 0.09524 -0.04909 -0.05539 D18 D19 D20 D21 D22 1 0.07353 0.07428 0.24103 0.15551 -0.01388 D23 D24 D25 D26 D27 1 -0.09940 -0.21382 -0.16617 -0.13038 0.03654 D28 D29 D30 D31 D32 1 0.08419 0.11998 -0.05205 -0.11686 0.03809 D33 D34 D35 D36 D37 1 -0.02672 -0.16977 -0.05233 -0.10726 0.01018 D38 D39 D40 D41 D42 1 0.18313 0.08261 0.12147 0.06942 -0.03110 D43 D44 D45 D46 D47 1 0.00776 -0.00683 -0.10004 -0.15204 0.11286 D48 D49 D50 D51 D52 1 0.01964 -0.03235 0.07930 -0.01392 -0.06591 D53 D54 D55 1 -0.16824 -0.07135 -0.10077 RFO step: Lambda0=2.563326026D-03 Lambda=-6.30203711D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03412805 RMS(Int)= 0.00091786 Iteration 2 RMS(Cart)= 0.00216755 RMS(Int)= 0.00048911 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00048911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70252 0.03264 0.00000 -0.01223 -0.01202 2.69050 R2 2.07714 0.00334 0.00000 -0.00253 -0.00253 2.07462 R3 2.80269 -0.00364 0.00000 0.00023 0.00020 2.80289 R4 2.10112 0.01664 0.00000 -0.00815 -0.00815 2.09297 R5 2.81708 0.00114 0.00000 -0.00665 -0.00650 2.81058 R6 2.93774 0.05175 0.00000 0.08786 0.08786 3.02560 R7 2.30461 0.00107 0.00000 -0.00005 -0.00005 2.30456 R8 2.66906 -0.00130 0.00000 0.00031 0.00007 2.66913 R9 2.30497 0.00110 0.00000 0.00020 0.00020 2.30517 R10 2.65561 -0.00008 0.00000 0.00363 0.00352 2.65914 R11 2.62138 0.01331 0.00000 -0.01213 -0.01217 2.60922 R12 2.82047 0.00511 0.00000 0.00064 0.00063 2.82110 R13 2.08289 0.00111 0.00000 -0.00196 -0.00196 2.08093 R14 2.64436 -0.00716 0.00000 0.01417 0.01406 2.65843 R15 2.08042 0.00035 0.00000 0.00030 0.00030 2.08072 R16 2.61020 0.01040 0.00000 -0.00512 -0.00520 2.60499 R17 2.07988 0.00018 0.00000 0.00000 0.00000 2.07988 R18 2.78485 0.00259 0.00000 0.00532 0.00539 2.79024 R19 2.08136 0.00060 0.00000 -0.00026 -0.00026 2.08110 R20 2.84911 0.00655 0.00000 0.00841 0.00855 2.85766 R21 2.11628 -0.00017 0.00000 -0.00142 -0.00142 2.11486 R22 2.19278 0.00545 0.00000 -0.00599 -0.00599 2.18679 R23 2.12093 0.00076 0.00000 0.00018 0.00018 2.12111 R24 2.14347 0.01261 0.00000 0.00715 0.00715 2.15062 A1 1.92498 0.01654 0.00000 0.04261 0.04209 1.96707 A2 1.86794 0.00156 0.00000 -0.00112 -0.00101 1.86693 A3 2.07216 -0.00824 0.00000 0.00651 0.00588 2.07803 A4 1.83011 0.01830 0.00000 0.06558 0.06495 1.89506 A5 1.85690 -0.01172 0.00000 0.00693 0.00654 1.86344 A6 2.12941 0.00305 0.00000 0.00070 -0.00113 2.12829 A7 2.01233 0.02378 0.00000 0.02194 0.02194 2.03427 A8 2.36135 0.00096 0.00000 0.00148 0.00149 2.36284 A9 1.90066 0.00009 0.00000 -0.00191 -0.00194 1.89871 A10 2.02112 -0.00106 0.00000 0.00049 0.00050 2.02162 A11 2.34787 -0.00263 0.00000 0.00557 0.00543 2.35330 A12 1.90534 0.00610 0.00000 -0.00447 -0.00424 1.90110 A13 2.02946 -0.00356 0.00000 -0.00139 -0.00152 2.02793 A14 1.89213 0.00367 0.00000 -0.00074 -0.00089 1.89124 A15 2.14673 0.00003 0.00000 0.00724 0.00701 2.15373 A16 2.10093 -0.00086 0.00000 0.00418 0.00422 2.10514 A17 2.02138 -0.00036 0.00000 -0.00903 -0.00896 2.01242 A18 2.09292 -0.00183 0.00000 -0.00102 -0.00117 2.09175 A19 2.10119 0.00003 0.00000 0.00423 0.00430 2.10549 A20 2.08337 0.00131 0.00000 -0.00393 -0.00386 2.07950 A21 2.08953 0.00071 0.00000 0.00079 0.00058 2.09011 A22 2.08279 0.00033 0.00000 -0.00234 -0.00225 2.08054 A23 2.10822 -0.00128 0.00000 0.00097 0.00105 2.10927 A24 2.15900 0.00167 0.00000 -0.00893 -0.00889 2.15011 A25 2.10206 -0.00154 0.00000 0.00500 0.00485 2.10692 A26 2.01973 -0.00051 0.00000 0.00226 0.00208 2.02181 A27 2.02953 -0.00163 0.00000 0.01068 0.00946 2.03899 A28 2.03776 0.00334 0.00000 0.00679 0.00452 2.04229 A29 1.84558 -0.00297 0.00000 -0.01004 -0.01052 1.83506 A30 2.16091 -0.00970 0.00000 -0.04824 -0.04904 2.11188 A31 1.65608 0.01793 0.00000 0.04614 0.04680 1.70288 A32 1.53097 0.00601 0.00000 0.04282 0.04448 1.57545 A33 1.97957 -0.00007 0.00000 -0.00667 -0.00647 1.97310 A34 1.90356 0.00245 0.00000 -0.00132 -0.00164 1.90192 A35 1.85630 -0.00854 0.00000 0.01383 0.01403 1.87033 A36 1.92264 -0.00336 0.00000 -0.00296 -0.00290 1.91974 A37 1.90621 0.00967 0.00000 0.00197 0.00174 1.90796 A38 1.89275 -0.00025 0.00000 -0.00433 -0.00429 1.88846 A39 1.85525 0.04594 0.00000 0.00779 0.00779 1.86304 D1 0.03048 0.00768 0.00000 0.01546 0.01587 0.04634 D2 -2.24741 -0.00018 0.00000 -0.02978 -0.03055 -2.27797 D3 2.30772 0.01013 0.00000 0.05360 0.05471 2.36243 D4 0.02983 0.00227 0.00000 0.00836 0.00829 0.03812 D5 3.07547 -0.00518 0.00000 -0.01201 -0.01203 3.06344 D6 -0.05422 -0.00439 0.00000 -0.01839 -0.01831 -0.07253 D7 -1.01642 0.01262 0.00000 0.05058 0.05061 -0.96581 D8 2.13708 0.01342 0.00000 0.04420 0.04432 2.18140 D9 1.76121 0.02056 0.00000 -0.05283 -0.05339 1.70782 D10 -2.41584 0.02287 0.00000 0.01505 0.01560 -2.40023 D11 -3.10043 0.00395 0.00000 0.01498 0.01485 -3.08558 D12 0.00406 0.00057 0.00000 0.00442 0.00447 0.00852 D13 1.08943 -0.01284 0.00000 -0.08160 -0.08133 1.00810 D14 -2.08926 -0.01622 0.00000 -0.09215 -0.09171 -2.18098 D15 -0.38360 0.02119 0.00000 0.07859 0.07859 -0.30501 D16 0.05702 0.00487 0.00000 0.02128 0.02122 0.07824 D17 -3.07526 0.00548 0.00000 0.01628 0.01630 -3.05897 D18 -0.03820 -0.00337 0.00000 -0.01607 -0.01606 -0.05426 D19 3.07390 -0.00608 0.00000 -0.02428 -0.02409 3.04981 D20 0.25283 0.01016 0.00000 0.01511 0.01511 0.26794 D21 -3.00409 0.00536 0.00000 0.00763 0.00771 -2.99638 D22 -3.07635 0.00228 0.00000 0.02989 0.02975 -3.04660 D23 -0.05009 -0.00251 0.00000 0.02241 0.02236 -0.02773 D24 -0.40736 -0.00215 0.00000 0.01364 0.01330 -0.39405 D25 1.74232 -0.00472 0.00000 0.00419 0.00391 1.74623 D26 -2.50290 -0.00836 0.00000 0.00586 0.00557 -2.49733 D27 2.91393 0.00545 0.00000 -0.00174 -0.00184 2.91209 D28 -1.21957 0.00288 0.00000 -0.01119 -0.01124 -1.23081 D29 0.81839 -0.00076 0.00000 -0.00953 -0.00957 0.80882 D30 0.05753 -0.00385 0.00000 -0.00247 -0.00225 0.05528 D31 3.12172 -0.00737 0.00000 -0.01088 -0.01082 3.11091 D32 -2.96992 0.00098 0.00000 0.00440 0.00449 -2.96542 D33 0.09428 -0.00254 0.00000 -0.00402 -0.00407 0.09021 D34 -0.18519 -0.01109 0.00000 -0.03607 -0.03614 -0.22133 D35 3.03386 -0.00511 0.00000 -0.00902 -0.00927 3.02458 D36 3.03495 -0.00760 0.00000 -0.02738 -0.02728 3.00767 D37 -0.02919 -0.00161 0.00000 -0.00034 -0.00042 -0.02961 D38 0.00687 0.01838 0.00000 0.06164 0.06183 0.06870 D39 2.81228 -0.00711 0.00000 -0.03871 -0.03980 2.77248 D40 -1.80416 -0.00056 0.00000 0.00820 0.00812 -1.79604 D41 3.07435 0.01260 0.00000 0.03591 0.03631 3.11066 D42 -0.40343 -0.01288 0.00000 -0.06444 -0.06532 -0.46874 D43 1.26332 -0.00633 0.00000 -0.01753 -0.01740 1.24592 D44 0.26528 -0.01148 0.00000 -0.04845 -0.04846 0.21682 D45 -1.87387 -0.01211 0.00000 -0.03976 -0.03963 -1.91350 D46 2.33222 -0.01570 0.00000 -0.03389 -0.03370 2.29852 D47 -2.51390 0.01306 0.00000 0.04689 0.04545 -2.46846 D48 1.63013 0.01243 0.00000 0.05557 0.05428 1.68441 D49 -0.44696 0.00884 0.00000 0.06145 0.06021 -0.38675 D50 2.18933 -0.00533 0.00000 -0.03131 -0.03081 2.15852 D51 0.05018 -0.00596 0.00000 -0.02263 -0.02198 0.02820 D52 -2.02691 -0.00955 0.00000 -0.01675 -0.01605 -2.04296 D53 0.95348 -0.00739 0.00000 -0.01719 -0.01700 0.93647 D54 -1.18897 -0.00769 0.00000 -0.01864 -0.01875 -1.20772 D55 2.99865 -0.00915 0.00000 -0.01363 -0.01370 2.98494 Item Value Threshold Converged? Maximum Force 0.051745 0.000450 NO RMS Force 0.010889 0.000300 NO Maximum Displacement 0.128553 0.001800 NO RMS Displacement 0.033883 0.001200 NO Predicted change in Energy=-2.064515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763412 1.312976 -0.160717 2 6 0 -0.647755 1.141833 -0.080775 3 1 0 1.309882 0.363110 -0.094546 4 1 0 -0.864376 0.067719 0.080560 5 6 0 1.025559 2.216659 -1.307278 6 8 0 2.013761 2.746987 -1.786277 7 6 0 -1.237068 1.901614 -1.215450 8 8 0 -2.371998 2.138977 -1.594406 9 8 0 -0.198207 2.497507 -1.954208 10 6 0 -1.367450 1.716434 1.807629 11 6 0 -0.702533 2.926430 1.792319 12 6 0 0.699624 2.956275 1.902272 13 6 0 1.406731 1.774295 1.958807 14 6 0 0.769648 0.461127 2.182112 15 6 0 -0.740348 0.439816 2.261087 16 1 0 -2.453818 1.671265 1.633365 17 1 0 -1.243824 3.861449 1.579957 18 1 0 1.221189 3.924534 1.859567 19 1 0 2.507728 1.775719 1.934296 20 1 0 1.342706 -0.443670 1.857435 21 1 0 -1.066621 0.226716 3.313710 22 1 0 -1.140777 -0.387816 1.590374 23 1 0 0.983839 0.205790 3.290279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423753 0.000000 3 H 1.097841 2.106880 0.000000 4 H 2.063631 1.107554 2.201208 0.000000 5 C 1.483228 2.336565 2.233204 3.180549 0.000000 6 O 2.502440 3.545268 3.006704 4.352842 1.219521 7 C 2.336852 1.487294 3.179682 2.276337 2.286300 8 O 3.545213 2.501677 4.354254 3.060808 3.410553 9 O 2.354663 2.355779 3.207543 3.238508 1.412445 10 C 2.928778 2.100999 3.552164 2.440106 3.959718 11 C 2.926872 2.587715 3.765725 3.335947 3.619057 12 C 2.638261 3.006676 3.329294 3.756127 3.309754 13 C 2.262533 2.963244 2.493408 3.405605 3.317874 14 C 2.492896 2.755549 2.341929 2.690971 3.914489 15 C 2.981415 2.446573 3.123833 2.215522 4.359911 16 H 3.701037 2.545671 4.343085 2.740236 4.588126 17 H 3.681530 3.241858 4.643679 4.096897 4.023874 18 H 3.333368 3.873151 4.063270 4.731751 3.603333 19 H 2.765112 3.797287 2.747088 4.210069 3.591525 20 H 2.737576 3.198814 2.112392 2.879239 4.146485 21 H 4.074386 3.540539 4.157232 3.243370 5.448910 22 H 3.095957 2.318542 3.067340 1.601077 4.457879 23 H 3.630953 3.860347 3.404128 3.706380 5.018252 6 7 8 9 10 6 O 0.000000 7 C 3.407109 0.000000 8 O 4.431859 1.219842 0.000000 9 O 2.232319 1.407155 2.232345 0.000000 10 C 5.040912 3.031550 3.572325 4.016046 0.000000 11 C 4.496310 3.222211 3.857085 3.804574 1.380739 12 C 3.921243 3.818805 4.725420 3.986101 2.412252 13 C 3.916666 4.133012 5.199722 4.290752 2.778900 14 C 4.745639 4.200635 5.191070 4.710916 2.506636 15 C 5.411960 3.803931 4.518214 4.721940 1.492861 16 H 5.728036 3.106330 3.262508 4.317538 1.101183 17 H 4.815124 3.413986 3.783685 3.929882 2.160604 18 H 3.912411 4.426167 5.294255 4.312304 3.402860 19 H 3.876858 4.894920 6.032861 4.792027 3.877701 20 H 4.889503 4.647387 5.690720 5.055053 3.466046 21 H 6.469188 4.831938 5.426818 5.801861 2.139635 22 H 5.583894 3.622624 4.247754 4.666646 2.127545 23 H 5.769735 5.301870 6.233698 5.844129 3.163677 11 12 13 14 15 11 C 0.000000 12 C 1.406779 0.000000 13 C 2.409176 1.378504 0.000000 14 C 2.897754 2.511768 1.476534 0.000000 15 C 2.530696 2.921443 2.546007 1.512210 0.000000 16 H 2.160487 3.415810 3.875612 3.486588 2.201473 17 H 1.101069 2.167999 3.394876 3.997356 3.524911 18 H 2.168280 1.100626 2.160509 3.507579 4.018967 19 H 3.413220 2.159624 1.101271 2.193282 3.527240 20 H 3.942692 3.460518 2.221203 1.119137 2.298390 21 H 3.120200 3.544329 3.216867 2.169642 1.122444 22 H 3.349189 3.829791 3.361586 2.172690 1.138057 23 H 3.534065 3.093947 2.100443 1.157198 2.021589 16 17 18 19 20 16 H 0.000000 17 H 2.502767 0.000000 18 H 4.316719 2.481623 0.000000 19 H 4.971761 4.306968 2.505628 0.000000 20 H 4.351638 5.030028 4.369894 2.507761 0.000000 21 H 2.614306 4.030953 4.585025 4.132573 2.893961 22 H 2.442486 4.250527 4.924196 4.255673 2.498426 23 H 4.087843 4.609938 3.991532 2.574025 1.613575 21 22 23 21 H 0.000000 22 H 1.831130 0.000000 23 H 2.050700 2.784966 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 0.276089 -0.734044 -0.719809 2 6 0 0.230820 0.688310 -0.675863 3 1 0 -0.067002 -1.139439 -1.680640 4 1 0 -0.195112 1.057437 -1.629280 5 6 0 1.603835 -1.141140 -0.198918 6 8 0 2.150916 -2.202543 0.048788 7 6 0 1.555587 1.144546 -0.176980 8 8 0 2.044725 2.227775 0.097563 9 8 0 2.367374 0.019240 0.057061 10 6 0 -1.398166 1.351999 0.473102 11 6 0 -1.101561 0.522453 1.536267 12 6 0 -1.275865 -0.867718 1.409509 13 6 0 -1.679410 -1.399446 0.203403 14 6 0 -2.205007 -0.579264 -0.906192 15 6 0 -2.204594 0.919701 -0.706485 16 1 0 -1.183104 2.430660 0.526415 17 1 0 -0.621826 0.922298 2.443092 18 1 0 -1.008610 -1.521655 2.253499 19 1 0 -1.715280 -2.489832 0.053175 20 1 0 -2.161190 -1.024101 -1.932187 21 1 0 -3.256868 1.290965 -0.584980 22 1 0 -1.754231 1.421526 -1.623283 23 1 0 -3.351270 -0.736014 -0.881312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515193 0.7861984 0.6088143 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 417.3311416285 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= 202.377782 Diff= 0.198D+03 RMSDP= 0.188D+00. It= 2 PL= 0.150D+00 DiagD=T ESCF= 34.386982 Diff=-0.168D+03 RMSDP= 0.364D-01. It= 3 PL= 0.427D-01 DiagD=T ESCF= 6.635140 Diff=-0.278D+02 RMSDP= 0.201D-01. It= 4 PL= 0.143D-01 DiagD=F ESCF= -0.591706 Diff=-0.723D+01 RMSDP= 0.506D-02. It= 5 PL= 0.708D-02 DiagD=F ESCF= 0.432407 Diff= 0.102D+01 RMSDP= 0.229D-02. It= 6 PL= 0.597D-02 DiagD=F ESCF= 0.330044 Diff=-0.102D+00 RMSDP= 0.291D-02. It= 7 PL= 0.224D-02 DiagD=F ESCF= 0.224548 Diff=-0.105D+00 RMSDP= 0.269D-03. It= 8 PL= 0.112D-02 DiagD=F ESCF= 0.285403 Diff= 0.609D-01 RMSDP= 0.175D-03. It= 9 PL= 0.725D-03 DiagD=F ESCF= 0.284803 Diff=-0.600D-03 RMSDP= 0.261D-03. It= 10 PL= 0.164D-03 DiagD=F ESCF= 0.283958 Diff=-0.845D-03 RMSDP= 0.298D-04. It= 11 PL= 0.769D-04 DiagD=F ESCF= 0.284459 Diff= 0.501D-03 RMSDP= 0.189D-04. It= 12 PL= 0.576D-04 DiagD=F ESCF= 0.284453 Diff=-0.616D-05 RMSDP= 0.299D-04. It= 13 PL= 0.148D-04 DiagD=F ESCF= 0.284443 Diff=-0.978D-05 RMSDP= 0.379D-05. It= 14 PL= 0.803D-05 DiagD=F ESCF= 0.284449 Diff= 0.563D-05 RMSDP= 0.248D-05. It= 15 PL= 0.547D-05 DiagD=F ESCF= 0.284449 Diff=-0.107D-06 RMSDP= 0.376D-05. It= 16 PL= 0.262D-05 DiagD=F ESCF= 0.284448 Diff=-0.158D-06 RMSDP= 0.705D-06. It= 17 PL= 0.174D-05 DiagD=F ESCF= 0.284448 Diff= 0.713D-07 RMSDP= 0.497D-06. It= 18 PL= 0.131D-05 DiagD=F ESCF= 0.284448 Diff=-0.384D-08 RMSDP= 0.126D-05. It= 19 PL= 0.266D-06 DiagD=F ESCF= 0.284448 Diff=-0.146D-07 RMSDP= 0.728D-07. Energy= 0.010453491499 NIter= 20. Dipole moment= -2.531080 -0.030400 -0.746798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008712507 -0.012800700 -0.021793503 2 6 0.018215856 -0.009960134 -0.030700789 3 1 0.018160181 0.008003818 0.003828709 4 1 -0.021033344 0.006588119 -0.010958143 5 6 0.003188302 0.008650780 0.009048124 6 8 0.000390951 -0.001159975 -0.001716536 7 6 -0.004107003 0.010282086 0.009660706 8 8 -0.000341878 -0.002407390 -0.002077960 9 8 -0.000444027 0.000986914 0.000658667 10 6 0.001003285 -0.007613508 -0.018374266 11 6 0.005007802 0.005886038 0.008730649 12 6 -0.005418551 0.002447286 0.006194875 13 6 -0.003163778 -0.005864777 -0.031862155 14 6 0.010398451 -0.009378126 0.082288625 15 6 -0.007756270 -0.003017773 -0.003606860 16 1 -0.001615164 0.001340119 0.001887230 17 1 -0.000792884 0.000132890 0.001971924 18 1 0.000791293 -0.000362052 -0.000143838 19 1 0.000262733 0.000589581 0.000029076 20 1 -0.009128204 0.003874775 -0.027068668 21 1 -0.000902911 -0.000906037 -0.000061098 22 1 -0.001610097 -0.004272495 0.020247825 23 1 0.007607763 0.008960559 0.003817404 ------------------------------------------------------------------- Cartesian Forces: Max 0.082288625 RMS 0.014063692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052288910 RMS 0.009340979 Search for a saddle point. Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.21493 -0.01222 0.00036 0.00231 0.00563 Eigenvalues --- 0.01118 0.01298 0.02098 0.02239 0.02546 Eigenvalues --- 0.02797 0.03383 0.03602 0.04325 0.04637 Eigenvalues --- 0.05058 0.05382 0.05663 0.06480 0.07765 Eigenvalues --- 0.08148 0.08305 0.09863 0.10884 0.11068 Eigenvalues --- 0.11521 0.11631 0.11882 0.12111 0.13153 Eigenvalues --- 0.16055 0.17028 0.17552 0.18873 0.25353 Eigenvalues --- 0.29317 0.29452 0.29897 0.31342 0.32266 Eigenvalues --- 0.33031 0.33277 0.35207 0.35405 0.35752 Eigenvalues --- 0.36738 0.36832 0.38781 0.40009 0.41626 Eigenvalues --- 0.41842 0.45661 0.46727 0.53597 0.57634 Eigenvalues --- 0.66100 0.72340 0.87064 1.08593 1.19125 Eigenvalues --- 1.20682 1.40120 5.812101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26573 0.02213 -0.00798 0.00060 0.02294 R6 R7 R8 R9 R10 1 0.04958 0.00615 -0.00451 0.00475 -0.00943 R11 R12 R13 R14 R15 1 0.24308 0.04709 0.02356 -0.23286 -0.00352 R16 R17 R18 R19 R20 1 0.17185 0.00034 0.01707 0.00247 -0.02173 R21 R22 R23 R24 A1 1 0.00191 -0.00285 -0.00450 -0.05837 -0.04100 A2 A3 A4 A5 A6 1 -0.03245 -0.07239 -0.16551 -0.05592 0.00147 A7 A8 A9 A10 A11 1 -0.14765 -0.01932 0.03046 -0.01111 -0.02367 A12 A13 A14 A15 A16 1 0.03263 -0.00880 0.02937 0.01380 -0.05552 A17 A18 A19 A20 A21 1 0.00697 -0.04487 -0.02351 0.05990 -0.03512 A22 A23 A24 A25 A26 1 0.05040 -0.01942 0.08054 -0.05696 -0.03119 A27 A28 A29 A30 A31 1 -0.05869 -0.01650 0.07140 0.05613 0.00764 A32 A33 A34 A35 A36 1 -0.02733 -0.02992 0.08627 -0.10224 0.00519 A37 A38 A39 D1 D2 1 0.00104 0.04045 -0.20923 0.02616 0.18643 D3 D4 D5 D6 D7 1 -0.13188 0.02839 0.02436 0.01839 -0.12648 D8 D9 D10 D11 D12 1 -0.13246 0.15121 -0.09227 -0.07176 -0.06725 D13 D14 D15 D16 D17 1 0.21886 0.22337 0.07318 -0.05798 -0.06258 D18 D19 D20 D21 D22 1 0.07856 0.08140 0.21819 0.14187 -0.03212 D23 D24 D25 D26 D27 1 -0.10843 -0.20941 -0.16054 -0.12338 0.03452 D28 D29 D30 D31 D32 1 0.08339 0.12055 -0.04746 -0.10288 0.03346 D33 D34 D35 D36 D37 1 -0.02196 -0.13623 -0.04324 -0.08336 0.00963 D38 D39 D40 D41 D42 1 0.13229 0.10338 0.10511 0.04163 0.01272 D43 D44 D45 D46 D47 1 0.01445 0.02562 -0.06868 -0.12180 0.07662 D48 D49 D50 D51 D52 1 -0.01767 -0.07080 0.09384 -0.00045 -0.05357 D53 D54 D55 1 -0.16866 -0.06988 -0.10070 RFO step: Lambda0=5.082423454D-04 Lambda=-4.90363236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.04218807 RMS(Int)= 0.00095941 Iteration 2 RMS(Cart)= 0.00152261 RMS(Int)= 0.00036967 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00036967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69050 0.01511 0.00000 0.00008 0.00024 2.69074 R2 2.07462 0.00235 0.00000 -0.00088 -0.00088 2.07374 R3 2.80289 -0.00155 0.00000 0.00220 0.00222 2.80511 R4 2.09297 0.01152 0.00000 -0.00949 -0.00949 2.08349 R5 2.81058 0.00199 0.00000 -0.00059 -0.00053 2.81005 R6 3.02560 0.04479 0.00000 0.13040 0.13040 3.15600 R7 2.30456 0.00049 0.00000 0.00035 0.00035 2.30491 R8 2.66913 -0.00191 0.00000 -0.00272 -0.00285 2.66628 R9 2.30517 0.00050 0.00000 0.00030 0.00030 2.30546 R10 2.65914 -0.00042 0.00000 0.00185 0.00173 2.66087 R11 2.60922 0.00466 0.00000 0.00318 0.00308 2.61230 R12 2.82110 0.00083 0.00000 -0.00419 -0.00418 2.81692 R13 2.08093 0.00124 0.00000 0.00098 0.00098 2.08191 R14 2.65843 -0.00383 0.00000 -0.00936 -0.00951 2.64891 R15 2.08072 0.00012 0.00000 0.00021 0.00021 2.08093 R16 2.60499 0.00260 0.00000 0.00377 0.00371 2.60870 R17 2.07988 0.00006 0.00000 0.00045 0.00045 2.08033 R18 2.79024 0.00024 0.00000 0.00480 0.00492 2.79516 R19 2.08110 0.00026 0.00000 0.00037 0.00037 2.08147 R20 2.85766 0.00352 0.00000 0.00327 0.00343 2.86110 R21 2.11486 0.00005 0.00000 -0.00047 -0.00047 2.11439 R22 2.18679 0.00309 0.00000 -0.01042 -0.01042 2.17637 R23 2.12111 0.00038 0.00000 0.00027 0.00027 2.12138 R24 2.15062 0.00988 0.00000 -0.00767 -0.00767 2.14295 A1 1.96707 0.01362 0.00000 0.04993 0.04959 2.01666 A2 1.86693 0.00244 0.00000 0.00010 0.00006 1.86699 A3 2.07803 -0.00572 0.00000 -0.00061 -0.00168 2.07635 A4 1.89506 0.01502 0.00000 0.03585 0.03529 1.93035 A5 1.86344 -0.00836 0.00000 -0.00156 -0.00172 1.86172 A6 2.12829 0.00268 0.00000 0.01154 0.01097 2.13926 A7 2.03427 0.02843 0.00000 -0.01532 -0.01532 2.01894 A8 2.36284 0.00061 0.00000 -0.00167 -0.00170 2.36114 A9 1.89871 -0.00008 0.00000 0.00036 0.00043 1.89914 A10 2.02162 -0.00054 0.00000 0.00128 0.00125 2.02287 A11 2.35330 -0.00206 0.00000 0.00039 0.00032 2.35362 A12 1.90110 0.00479 0.00000 0.00166 0.00180 1.90290 A13 2.02793 -0.00281 0.00000 -0.00224 -0.00231 2.02562 A14 1.89124 0.00085 0.00000 -0.00148 -0.00155 1.88969 A15 2.15373 -0.00156 0.00000 -0.00644 -0.00689 2.14684 A16 2.10514 -0.00035 0.00000 -0.00597 -0.00604 2.09911 A17 2.01242 0.00124 0.00000 0.00699 0.00688 2.01930 A18 2.09175 -0.00034 0.00000 -0.00234 -0.00291 2.08884 A19 2.10549 -0.00056 0.00000 -0.00408 -0.00393 2.10156 A20 2.07950 0.00055 0.00000 0.00396 0.00411 2.08362 A21 2.09011 0.00073 0.00000 -0.00214 -0.00264 2.08747 A22 2.08054 0.00008 0.00000 0.00408 0.00424 2.08478 A23 2.10927 -0.00098 0.00000 -0.00326 -0.00307 2.10621 A24 2.15011 0.00057 0.00000 0.00060 0.00027 2.15038 A25 2.10692 -0.00081 0.00000 -0.00361 -0.00370 2.10321 A26 2.02181 -0.00014 0.00000 -0.00016 -0.00031 2.02150 A27 2.03899 -0.00208 0.00000 -0.01016 -0.01170 2.02728 A28 2.04229 0.00153 0.00000 -0.00836 -0.01049 2.03179 A29 1.83506 -0.00263 0.00000 0.01002 0.01013 1.84519 A30 2.11188 -0.00783 0.00000 -0.02409 -0.02563 2.08624 A31 1.70288 0.01408 0.00000 0.04231 0.04265 1.74553 A32 1.57545 0.00652 0.00000 0.04112 0.04179 1.61724 A33 1.97310 0.00171 0.00000 0.00604 0.00611 1.97921 A34 1.90192 0.00027 0.00000 0.00401 0.00396 1.90587 A35 1.87033 -0.00451 0.00000 -0.00531 -0.00529 1.86504 A36 1.91974 -0.00327 0.00000 -0.00332 -0.00339 1.91636 A37 1.90796 0.00708 0.00000 -0.00240 -0.00238 1.90557 A38 1.88846 -0.00141 0.00000 0.00078 0.00079 1.88925 A39 1.86304 0.05229 0.00000 0.00095 0.00095 1.86400 D1 0.04634 0.00468 0.00000 0.00622 0.00588 0.05223 D2 -2.27797 -0.00348 0.00000 -0.03354 -0.03421 -2.31218 D3 2.36243 0.00996 0.00000 0.04549 0.04593 2.40836 D4 0.03812 0.00181 0.00000 0.00573 0.00583 0.04396 D5 3.06344 -0.00486 0.00000 -0.01470 -0.01466 3.04878 D6 -0.07253 -0.00382 0.00000 -0.01022 -0.01031 -0.08284 D7 -0.96581 0.01203 0.00000 0.05591 0.05579 -0.91003 D8 2.18140 0.01308 0.00000 0.06039 0.06013 2.24154 D9 1.70782 0.01375 0.00000 -0.02243 -0.02289 1.68493 D10 -2.40023 0.01877 0.00000 0.02049 0.02095 -2.37928 D11 -3.08558 0.00313 0.00000 0.00574 0.00570 -3.07989 D12 0.00852 0.00074 0.00000 0.00047 0.00036 0.00888 D13 1.00810 -0.01237 0.00000 -0.05347 -0.05343 0.95467 D14 -2.18098 -0.01476 0.00000 -0.05874 -0.05876 -2.23974 D15 -0.30501 0.01523 0.00000 0.04031 0.04031 -0.26469 D16 0.07824 0.00424 0.00000 0.01045 0.01046 0.08869 D17 -3.05897 0.00505 0.00000 0.01396 0.01387 -3.04510 D18 -0.05426 -0.00315 0.00000 -0.00689 -0.00683 -0.06109 D19 3.04981 -0.00506 0.00000 -0.01100 -0.01099 3.03882 D20 0.26794 0.00650 0.00000 0.05585 0.05579 0.32373 D21 -2.99638 0.00325 0.00000 0.03270 0.03258 -2.96379 D22 -3.04660 0.00184 0.00000 0.01742 0.01755 -3.02905 D23 -0.02773 -0.00142 0.00000 -0.00573 -0.00566 -0.03338 D24 -0.39405 0.00028 0.00000 -0.02625 -0.02623 -0.42028 D25 1.74623 -0.00255 0.00000 -0.02349 -0.02349 1.72274 D26 -2.49733 -0.00653 0.00000 -0.02335 -0.02338 -2.52071 D27 2.91209 0.00485 0.00000 0.01141 0.01151 2.92360 D28 -1.23081 0.00202 0.00000 0.01418 0.01424 -1.21657 D29 0.80882 -0.00196 0.00000 0.01431 0.01435 0.82317 D30 0.05528 -0.00310 0.00000 -0.01588 -0.01599 0.03929 D31 3.11091 -0.00535 0.00000 -0.03345 -0.03368 3.07723 D32 -2.96542 0.00018 0.00000 0.00748 0.00754 -2.95789 D33 0.09021 -0.00207 0.00000 -0.01008 -0.01015 0.08006 D34 -0.22133 -0.00800 0.00000 -0.05560 -0.05576 -0.27709 D35 3.02458 -0.00346 0.00000 -0.01769 -0.01790 3.00668 D36 3.00767 -0.00576 0.00000 -0.03810 -0.03822 2.96945 D37 -0.02961 -0.00122 0.00000 -0.00020 -0.00036 -0.02997 D38 0.06870 0.01455 0.00000 0.08302 0.08282 0.15152 D39 2.77248 -0.00659 0.00000 -0.02051 -0.02059 2.75189 D40 -1.79604 0.00013 0.00000 0.03046 0.03044 -1.76560 D41 3.11066 0.01018 0.00000 0.04663 0.04640 -3.12612 D42 -0.46874 -0.01097 0.00000 -0.05691 -0.05701 -0.52576 D43 1.24592 -0.00424 0.00000 -0.00593 -0.00598 1.23994 D44 0.21682 -0.00999 0.00000 -0.04015 -0.03985 0.17697 D45 -1.91350 -0.00914 0.00000 -0.04710 -0.04674 -1.96024 D46 2.29852 -0.00975 0.00000 -0.04462 -0.04426 2.25427 D47 -2.46846 0.00949 0.00000 0.06341 0.06280 -2.40566 D48 1.68441 0.01035 0.00000 0.05645 0.05591 1.74031 D49 -0.38675 0.00974 0.00000 0.05894 0.05839 -0.32836 D50 2.15852 -0.00541 0.00000 -0.00671 -0.00660 2.15192 D51 0.02820 -0.00456 0.00000 -0.01367 -0.01350 0.01470 D52 -2.04296 -0.00517 0.00000 -0.01118 -0.01101 -2.05398 D53 0.93647 -0.00259 0.00000 -0.00872 -0.00867 0.92780 D54 -1.20772 -0.00609 0.00000 -0.01136 -0.01142 -1.21914 D55 2.98494 -0.00540 0.00000 -0.00643 -0.00643 2.97852 Item Value Threshold Converged? Maximum Force 0.052289 0.000450 NO RMS Force 0.009341 0.000300 NO Maximum Displacement 0.183436 0.001800 NO RMS Displacement 0.042062 0.001200 NO Predicted change in Energy=-1.797017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784227 1.286901 -0.178134 2 6 0 -0.626614 1.110178 -0.102475 3 1 0 1.380181 0.367350 -0.118978 4 1 0 -0.876472 0.048613 0.059493 5 6 0 1.042598 2.241015 -1.285546 6 8 0 2.028427 2.802077 -1.733910 7 6 0 -1.216756 1.911954 -1.207057 8 8 0 -2.352051 2.166840 -1.573847 9 8 0 -0.179591 2.537485 -1.925154 10 6 0 -1.379935 1.704743 1.808296 11 6 0 -0.715614 2.916898 1.790991 12 6 0 0.683951 2.942509 1.864812 13 6 0 1.386452 1.754906 1.906975 14 6 0 0.758046 0.452604 2.218351 15 6 0 -0.753983 0.442649 2.295468 16 1 0 -2.468706 1.665785 1.644583 17 1 0 -1.262810 3.849500 1.582589 18 1 0 1.212401 3.905285 1.789305 19 1 0 2.485707 1.752747 1.837225 20 1 0 1.297979 -0.459151 1.859062 21 1 0 -1.079548 0.253390 3.353006 22 1 0 -1.154706 -0.395528 1.645210 23 1 0 1.016125 0.236996 3.319844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423877 0.000000 3 H 1.097376 2.139927 0.000000 4 H 2.085124 1.102534 2.286028 0.000000 5 C 1.484402 2.337674 2.232815 3.209141 0.000000 6 O 2.502844 3.545892 2.992678 4.385920 1.219705 7 C 2.335232 1.487016 3.211511 2.278592 2.284541 8 O 3.543804 2.501721 4.391396 3.054836 3.407677 9 O 2.354779 2.357794 3.225623 3.258673 1.410936 10 C 2.967169 2.138234 3.622326 2.460600 3.965868 11 C 2.963759 2.618659 3.813205 3.354254 3.607383 12 C 2.631486 2.990858 3.324395 3.750830 3.247380 13 C 2.220222 2.916505 2.455573 3.383113 3.247573 14 C 2.537692 2.781352 2.420212 2.737795 3.944195 15 C 3.032748 2.492378 3.223333 2.273731 4.391525 16 H 3.747990 2.598888 4.428319 2.768206 4.609317 17 H 3.722556 3.278426 4.691066 4.112885 4.016010 18 H 3.303042 3.843622 4.023267 4.714823 3.500476 19 H 2.678381 3.723154 2.639744 4.167572 3.474575 20 H 2.731814 3.164565 2.145344 2.867840 4.152670 21 H 4.124409 3.588813 4.256515 3.306115 5.474515 22 H 3.148748 2.366523 3.181193 1.670082 4.513185 23 H 3.659499 3.895293 3.460495 3.774559 5.022590 6 7 8 9 10 6 O 0.000000 7 C 3.406040 0.000000 8 O 4.429191 1.219998 0.000000 9 O 2.232023 1.408071 2.231676 0.000000 10 C 5.036695 3.026866 3.549287 4.009106 0.000000 11 C 4.468543 3.201460 3.816104 3.773726 1.382368 12 C 3.844235 3.756475 4.652241 3.908144 2.407256 13 C 3.842492 4.061841 5.124668 4.213091 2.768601 14 C 4.770143 4.214613 5.195390 4.732285 2.511366 15 C 5.435494 3.826316 4.527500 4.746779 1.490648 16 H 5.738431 3.124073 3.259288 4.329311 1.101700 17 H 4.788372 3.396812 3.739102 3.898591 2.159779 18 H 3.781007 4.341930 5.199836 4.195917 3.400433 19 H 3.750094 4.795961 5.933869 4.677085 3.866048 20 H 4.906996 4.620294 5.657155 5.048101 3.443288 21 H 6.483211 4.854259 5.436399 5.821167 2.140744 22 H 5.636973 3.669298 4.285055 4.722384 2.118599 23 H 5.757155 5.318278 6.246369 5.850811 3.190637 11 12 13 14 15 11 C 0.000000 12 C 1.401744 0.000000 13 C 2.404654 1.380466 0.000000 14 C 2.902939 2.515970 1.479135 0.000000 15 C 2.525446 2.915890 2.540553 1.514027 0.000000 16 H 2.158715 3.408485 3.865105 3.494703 2.204538 17 H 1.101182 2.166139 3.392808 4.003368 3.517632 18 H 2.166599 1.100863 2.160618 3.508779 4.014065 19 H 3.406735 2.159310 1.101468 2.195551 3.524477 20 H 3.931526 3.456639 2.216342 1.118889 2.283472 21 H 3.109117 3.543446 3.229042 2.168842 1.122585 22 H 3.344580 3.817246 3.339217 2.169432 1.133999 23 H 3.538105 3.089864 2.106512 1.151685 2.055462 16 17 18 19 20 16 H 0.000000 17 H 2.495324 0.000000 18 H 4.311247 2.484454 0.000000 19 H 4.958920 4.302627 2.501405 0.000000 20 H 4.330043 5.019816 4.365832 2.510711 0.000000 21 H 2.615975 4.012477 4.586341 4.154119 2.896932 22 H 2.444506 4.246866 4.911308 4.231378 2.462812 23 H 4.122134 4.611051 3.979626 2.579794 1.642543 21 22 23 21 H 0.000000 22 H 1.828471 0.000000 23 H 2.095999 2.813715 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 0.296610 -0.741666 -0.760501 2 6 0 0.217190 0.679581 -0.726196 3 1 0 -0.037858 -1.211927 -1.693893 4 1 0 -0.230161 1.065699 -1.656988 5 6 0 1.619903 -1.115289 -0.201260 6 8 0 2.178140 -2.163086 0.078330 7 6 0 1.520635 1.167094 -0.202197 8 8 0 1.978893 2.261620 0.081366 9 8 0 2.354138 0.061870 0.055518 10 6 0 -1.424141 1.334398 0.477670 11 6 0 -1.085626 0.516582 1.539521 12 6 0 -1.191848 -0.874690 1.405490 13 6 0 -1.588937 -1.415198 0.198901 14 6 0 -2.235962 -0.623245 -0.869747 15 6 0 -2.266619 0.876367 -0.663588 16 1 0 -1.244969 2.419987 0.533682 17 1 0 -0.605858 0.937869 2.436707 18 1 0 -0.863780 -1.524605 2.231252 19 1 0 -1.556180 -2.504092 0.036209 20 1 0 -2.165296 -1.035988 -1.907323 21 1 0 -3.324134 1.216373 -0.501555 22 1 0 -1.867511 1.388504 -1.593309 23 1 0 -3.360856 -0.858651 -0.795057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533865 0.7916501 0.6122658 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 417.5878879605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.723175 Diff= 0.939D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 0.808077 Diff=-0.129D+02 RMSDP= 0.522D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -0.094430 Diff=-0.903D+00 RMSDP= 0.250D-02. It= 4 PL= 0.472D-02 DiagD=F ESCF= -0.239964 Diff=-0.146D+00 RMSDP= 0.310D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -0.197920 Diff= 0.420D-01 RMSDP= 0.138D-03. It= 6 PL= 0.925D-03 DiagD=F ESCF= -0.198376 Diff=-0.456D-03 RMSDP= 0.149D-03. It= 7 PL= 0.132D-03 DiagD=F ESCF= -0.198705 Diff=-0.329D-03 RMSDP= 0.151D-04. It= 8 PL= 0.961D-04 DiagD=F ESCF= -0.198543 Diff= 0.162D-03 RMSDP= 0.967D-05. It= 9 PL= 0.645D-04 DiagD=F ESCF= -0.198545 Diff=-0.171D-05 RMSDP= 0.188D-04. It= 10 PL= 0.107D-04 DiagD=F ESCF= -0.198548 Diff=-0.385D-05 RMSDP= 0.100D-05. It= 11 PL= 0.489D-05 DiagD=F ESCF= -0.198546 Diff= 0.245D-05 RMSDP= 0.570D-06. It= 12 PL= 0.350D-05 DiagD=F ESCF= -0.198546 Diff=-0.633D-08 RMSDP= 0.892D-06. It= 13 PL= 0.902D-06 DiagD=F ESCF= -0.198546 Diff=-0.924D-08 RMSDP= 0.108D-06. It= 14 PL= 0.675D-06 DiagD=F ESCF= -0.198546 Diff= 0.495D-08 RMSDP= 0.726D-07. Energy= -0.007296571042 NIter= 15. Dipole moment= -2.483203 -0.099878 -0.759136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009408663 -0.011339461 -0.016051815 2 6 0.018347072 -0.009610401 -0.026751680 3 1 0.013256409 0.006967641 0.004333771 4 1 -0.018888905 0.005360072 -0.007649570 5 6 0.002389421 0.008032883 0.008009952 6 8 0.000473257 -0.001396515 -0.001637811 7 6 -0.004226023 0.008347427 0.009778452 8 8 -0.000266672 -0.002421182 -0.002138227 9 8 -0.000253741 0.001089158 0.001071533 10 6 0.002278834 -0.004846985 -0.014487181 11 6 0.000836796 0.003996236 0.005130010 12 6 -0.001846391 0.003375400 0.006492698 13 6 -0.000936729 -0.007084622 -0.028052315 14 6 0.009838250 -0.004748056 0.068113675 15 6 -0.005534840 -0.003555167 -0.005565105 16 1 -0.000628927 0.000403140 0.000557179 17 1 -0.000578472 0.000339641 0.002070732 18 1 0.000666640 -0.000252730 0.000118657 19 1 0.000479002 0.000628007 0.000973957 20 1 -0.008960227 0.003610363 -0.023030558 21 1 -0.000841854 -0.000499123 -0.000122559 22 1 -0.001581804 -0.004499597 0.016505773 23 1 0.005387567 0.008103869 0.002330432 ------------------------------------------------------------------- Cartesian Forces: Max 0.068113675 RMS 0.011843845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031042139 RMS 0.006454653 Search for a saddle point. Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.21479 -0.01228 0.00062 0.00281 0.00570 Eigenvalues --- 0.01227 0.01346 0.02119 0.02249 0.02457 Eigenvalues --- 0.02775 0.03371 0.03845 0.04313 0.04629 Eigenvalues --- 0.04982 0.05331 0.05647 0.06262 0.07472 Eigenvalues --- 0.08032 0.08127 0.09865 0.10834 0.10969 Eigenvalues --- 0.11486 0.11600 0.11845 0.12021 0.13168 Eigenvalues --- 0.16035 0.17004 0.17462 0.18757 0.25263 Eigenvalues --- 0.29316 0.29449 0.29884 0.31336 0.32264 Eigenvalues --- 0.33026 0.33273 0.35195 0.35401 0.35748 Eigenvalues --- 0.36727 0.36824 0.38750 0.39972 0.41582 Eigenvalues --- 0.41816 0.45551 0.46651 0.53588 0.57644 Eigenvalues --- 0.65992 0.72108 0.87098 1.08460 1.19124 Eigenvalues --- 1.20678 1.40106 5.810581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26495 0.02216 -0.00831 0.00140 0.02255 R6 R7 R8 R9 R10 1 0.04204 0.00613 -0.00337 0.00474 -0.00893 R11 R12 R13 R14 R15 1 0.24253 0.04752 0.02354 -0.23341 -0.00357 R16 R17 R18 R19 R20 1 0.17137 0.00036 0.01671 0.00238 -0.02194 R21 R22 R23 R24 A1 1 0.00188 -0.00206 -0.00448 -0.05823 -0.03977 A2 A3 A4 A5 A6 1 -0.03259 -0.06732 -0.16351 -0.05453 0.00824 A7 A8 A9 A10 A11 1 -0.14629 -0.01902 0.03014 -0.01108 -0.02327 A12 A13 A14 A15 A16 1 0.03163 -0.00820 0.03004 0.01088 -0.05727 A17 A18 A19 A20 A21 1 0.00418 -0.04754 -0.02290 0.06025 -0.03669 A22 A23 A24 A25 A26 1 0.05067 -0.01885 0.07827 -0.05717 -0.03118 A27 A28 A29 A30 A31 1 -0.06158 -0.01446 0.07181 0.05527 0.00602 A32 A33 A34 A35 A36 1 -0.03235 -0.03092 0.08741 -0.10322 0.00443 A37 A38 A39 D1 D2 1 0.00220 0.04088 -0.20897 0.02517 0.19225 D3 D4 D5 D6 D7 1 -0.13949 0.02759 0.02558 0.01952 -0.13043 D8 D9 D10 D11 D12 1 -0.13649 0.15663 -0.09615 -0.07153 -0.06711 D13 D14 D15 D16 D17 1 0.22233 0.22674 0.06958 -0.05848 -0.06312 D18 D19 D20 D21 D22 1 0.07909 0.08178 0.21415 0.13854 -0.03115 D23 D24 D25 D26 D27 1 -0.10676 -0.20656 -0.15767 -0.12053 0.03538 D28 D29 D30 D31 D32 1 0.08427 0.12140 -0.04831 -0.10263 0.03340 D33 D34 D35 D36 D37 1 -0.02092 -0.13231 -0.04151 -0.08150 0.00931 D38 D39 D40 D41 D42 1 0.12731 0.10801 0.10458 0.03793 0.01862 D43 D44 D45 D46 D47 1 0.01520 0.03100 -0.06388 -0.11755 0.07516 D48 D49 D50 D51 D52 1 -0.01972 -0.07338 0.09495 0.00007 -0.05359 D53 D54 D55 1 -0.16775 -0.06846 -0.09902 RFO step: Lambda0=3.489139688D-04 Lambda=-3.67527988D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04021068 RMS(Int)= 0.00098105 Iteration 2 RMS(Cart)= 0.00186279 RMS(Int)= 0.00040977 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00040977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69074 0.00790 0.00000 0.00202 0.00215 2.69289 R2 2.07374 0.00159 0.00000 0.00015 0.00015 2.07389 R3 2.80511 -0.00092 0.00000 0.00225 0.00227 2.80738 R4 2.08349 0.00772 0.00000 -0.00899 -0.00899 2.07449 R5 2.81005 0.00051 0.00000 -0.00142 -0.00137 2.80868 R6 3.15600 0.03104 0.00000 0.11584 0.11584 3.27183 R7 2.30491 0.00034 0.00000 0.00032 0.00032 2.30523 R8 2.66628 -0.00123 0.00000 -0.00169 -0.00180 2.66449 R9 2.30546 0.00039 0.00000 0.00031 0.00031 2.30577 R10 2.66087 -0.00013 0.00000 0.00163 0.00154 2.66241 R11 2.61230 0.00392 0.00000 0.00735 0.00729 2.61959 R12 2.81692 0.00104 0.00000 0.00064 0.00071 2.81763 R13 2.08191 0.00052 0.00000 0.00178 0.00178 2.08369 R14 2.64891 0.00001 0.00000 -0.00311 -0.00329 2.64562 R15 2.08093 0.00018 0.00000 0.00034 0.00034 2.08127 R16 2.60870 0.00297 0.00000 0.00588 0.00576 2.61447 R17 2.08033 0.00009 0.00000 0.00001 0.00001 2.08034 R18 2.79516 0.00085 0.00000 0.00289 0.00297 2.79813 R19 2.08147 0.00042 0.00000 0.00019 0.00019 2.08166 R20 2.86110 0.00340 0.00000 0.00489 0.00508 2.86618 R21 2.11439 0.00013 0.00000 0.00028 0.00028 2.11468 R22 2.17637 0.00192 0.00000 -0.00936 -0.00936 2.16701 R23 2.12138 0.00021 0.00000 -0.00060 -0.00060 2.12077 R24 2.14295 0.00800 0.00000 -0.00119 -0.00119 2.14175 A1 2.01666 0.01007 0.00000 0.04254 0.04225 2.05890 A2 1.86699 0.00167 0.00000 -0.00175 -0.00179 1.86520 A3 2.07635 -0.00393 0.00000 0.00035 -0.00049 2.07586 A4 1.93035 0.01155 0.00000 0.02982 0.02935 1.95969 A5 1.86172 -0.00478 0.00000 0.00051 0.00038 1.86210 A6 2.13926 0.00192 0.00000 0.00932 0.00880 2.14806 A7 2.01894 0.01132 0.00000 -0.01980 -0.01980 1.99915 A8 2.36114 0.00048 0.00000 -0.00182 -0.00185 2.35929 A9 1.89914 -0.00038 0.00000 0.00062 0.00068 1.89982 A10 2.02287 -0.00010 0.00000 0.00119 0.00116 2.02403 A11 2.35362 -0.00112 0.00000 0.00100 0.00094 2.35456 A12 1.90290 0.00280 0.00000 0.00021 0.00033 1.90323 A13 2.02562 -0.00175 0.00000 -0.00140 -0.00146 2.02416 A14 1.88969 0.00038 0.00000 -0.00028 -0.00033 1.88936 A15 2.14684 -0.00065 0.00000 -0.00416 -0.00472 2.14212 A16 2.09911 -0.00009 0.00000 -0.00560 -0.00569 2.09342 A17 2.01930 0.00012 0.00000 0.00275 0.00267 2.02197 A18 2.08884 -0.00004 0.00000 -0.00023 -0.00067 2.08817 A19 2.10156 -0.00034 0.00000 -0.00235 -0.00215 2.09942 A20 2.08362 0.00012 0.00000 0.00094 0.00112 2.08474 A21 2.08747 -0.00013 0.00000 -0.00435 -0.00487 2.08260 A22 2.08478 0.00037 0.00000 0.00360 0.00381 2.08859 A23 2.10621 -0.00043 0.00000 -0.00069 -0.00050 2.10570 A24 2.15038 -0.00115 0.00000 -0.01052 -0.01089 2.13949 A25 2.10321 0.00017 0.00000 0.00256 0.00229 2.10550 A26 2.02150 0.00049 0.00000 0.00249 0.00221 2.02371 A27 2.02728 0.00052 0.00000 0.00613 0.00453 2.03181 A28 2.03179 -0.00049 0.00000 -0.01016 -0.01261 2.01918 A29 1.84519 -0.00243 0.00000 -0.00310 -0.00338 1.84181 A30 2.08624 -0.00848 0.00000 -0.04932 -0.05040 2.03584 A31 1.74553 0.01044 0.00000 0.04315 0.04366 1.78919 A32 1.61724 0.00672 0.00000 0.05347 0.05481 1.67205 A33 1.97921 -0.00032 0.00000 -0.00795 -0.00781 1.97140 A34 1.90587 0.00121 0.00000 0.00750 0.00733 1.91321 A35 1.86504 -0.00341 0.00000 -0.00583 -0.00570 1.85934 A36 1.91636 -0.00260 0.00000 0.00014 0.00019 1.91654 A37 1.90557 0.00668 0.00000 0.01080 0.01066 1.91623 A38 1.88925 -0.00161 0.00000 -0.00477 -0.00475 1.88450 A39 1.86400 0.03085 0.00000 0.00070 0.00070 1.86469 D1 0.05223 0.00391 0.00000 0.00750 0.00726 0.05949 D2 -2.31218 -0.00398 0.00000 -0.02955 -0.03008 -2.34226 D3 2.40836 0.00908 0.00000 0.04497 0.04534 2.45370 D4 0.04396 0.00119 0.00000 0.00792 0.00799 0.05195 D5 3.04878 -0.00330 0.00000 -0.01028 -0.01023 3.03855 D6 -0.08284 -0.00281 0.00000 -0.00882 -0.00888 -0.09172 D7 -0.91003 0.00966 0.00000 0.05111 0.05101 -0.85902 D8 2.24154 0.01015 0.00000 0.05257 0.05236 2.29390 D9 1.68493 0.00649 0.00000 -0.03091 -0.03125 1.65368 D10 -2.37928 0.01358 0.00000 0.01116 0.01151 -2.36777 D11 -3.07989 0.00266 0.00000 0.00001 -0.00003 -3.07992 D12 0.00888 0.00079 0.00000 -0.00462 -0.00470 0.00418 D13 0.95467 -0.01117 0.00000 -0.05330 -0.05326 0.90141 D14 -2.23974 -0.01305 0.00000 -0.05793 -0.05794 -2.29768 D15 -0.26469 0.00862 0.00000 0.05285 0.05285 -0.21184 D16 0.08869 0.00326 0.00000 0.00597 0.00598 0.09467 D17 -3.04510 0.00364 0.00000 0.00714 0.00706 -3.03804 D18 -0.06109 -0.00256 0.00000 -0.00095 -0.00090 -0.06199 D19 3.03882 -0.00405 0.00000 -0.00452 -0.00451 3.03431 D20 0.32373 0.00521 0.00000 0.05177 0.05173 0.37545 D21 -2.96379 0.00311 0.00000 0.03889 0.03896 -2.92484 D22 -3.02905 0.00158 0.00000 0.01130 0.01124 -3.01780 D23 -0.03338 -0.00052 0.00000 -0.00158 -0.00152 -0.03491 D24 -0.42028 0.00016 0.00000 -0.02280 -0.02298 -0.44325 D25 1.72274 -0.00253 0.00000 -0.02258 -0.02276 1.69998 D26 -2.52071 -0.00566 0.00000 -0.02750 -0.02770 -2.54840 D27 2.92360 0.00365 0.00000 0.01686 0.01687 2.94046 D28 -1.21657 0.00096 0.00000 0.01708 0.01708 -1.19949 D29 0.82317 -0.00216 0.00000 0.01216 0.01214 0.83531 D30 0.03929 -0.00172 0.00000 -0.00864 -0.00843 0.03086 D31 3.07723 -0.00383 0.00000 -0.02443 -0.02432 3.05291 D32 -2.95789 0.00040 0.00000 0.00438 0.00450 -2.95338 D33 0.08006 -0.00171 0.00000 -0.01141 -0.01139 0.06867 D34 -0.27709 -0.00703 0.00000 -0.05948 -0.05938 -0.33647 D35 3.00668 -0.00279 0.00000 -0.01200 -0.01206 2.99462 D36 2.96945 -0.00494 0.00000 -0.04375 -0.04359 2.92586 D37 -0.02997 -0.00070 0.00000 0.00373 0.00373 -0.02623 D38 0.15152 0.01188 0.00000 0.08326 0.08323 0.23474 D39 2.75189 -0.00589 0.00000 -0.02752 -0.02796 2.72393 D40 -1.76560 0.00050 0.00000 0.02998 0.02990 -1.73570 D41 -3.12612 0.00781 0.00000 0.03789 0.03804 -3.08809 D42 -0.52576 -0.00996 0.00000 -0.07289 -0.07315 -0.59890 D43 1.23994 -0.00357 0.00000 -0.01539 -0.01529 1.22465 D44 0.17697 -0.00790 0.00000 -0.04026 -0.04011 0.13686 D45 -1.96024 -0.00731 0.00000 -0.04450 -0.04427 -2.00451 D46 2.25427 -0.00781 0.00000 -0.04526 -0.04501 2.20925 D47 -2.40566 0.00774 0.00000 0.06070 0.05963 -2.34603 D48 1.74031 0.00833 0.00000 0.05645 0.05547 1.79578 D49 -0.32836 0.00783 0.00000 0.05570 0.05473 -0.27364 D50 2.15192 -0.00420 0.00000 -0.01515 -0.01476 2.13716 D51 0.01470 -0.00361 0.00000 -0.01940 -0.01891 -0.00421 D52 -2.05398 -0.00411 0.00000 -0.02015 -0.01965 -2.07363 D53 0.92780 -0.00487 0.00000 -0.02149 -0.02142 0.90639 D54 -1.21914 -0.00633 0.00000 -0.01465 -0.01470 -1.23384 D55 2.97852 -0.00609 0.00000 -0.01824 -0.01826 2.96025 Item Value Threshold Converged? Maximum Force 0.031042 0.000450 NO RMS Force 0.006455 0.000300 NO Maximum Displacement 0.154164 0.001800 NO RMS Displacement 0.040010 0.001200 NO Predicted change in Energy=-1.391914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797929 1.244006 -0.192158 2 6 0 -0.615296 1.075348 -0.121326 3 1 0 1.426361 0.345402 -0.147490 4 1 0 -0.902164 0.027018 0.033014 5 6 0 1.059207 2.251957 -1.251772 6 8 0 2.047490 2.833397 -1.668083 7 6 0 -1.200956 1.927838 -1.188715 8 8 0 -2.334644 2.207679 -1.542604 9 8 0 -0.160330 2.580876 -1.878351 10 6 0 -1.386691 1.688478 1.797464 11 6 0 -0.726558 2.907336 1.782161 12 6 0 0.672264 2.937864 1.830815 13 6 0 1.375516 1.746688 1.856350 14 6 0 0.753146 0.461485 2.248006 15 6 0 -0.761713 0.439569 2.319749 16 1 0 -2.477665 1.651429 1.641831 17 1 0 -1.281810 3.837290 1.582457 18 1 0 1.199997 3.899151 1.734182 19 1 0 2.472450 1.740156 1.755645 20 1 0 1.250121 -0.459123 1.850835 21 1 0 -1.089863 0.268578 3.379258 22 1 0 -1.163584 -0.410937 1.687563 23 1 0 1.056101 0.294261 3.341278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 H 1.097456 2.168379 0.000000 4 H 2.102874 1.097775 2.357112 0.000000 5 C 1.485603 2.338007 2.233650 3.232337 0.000000 6 O 2.503182 3.545930 2.981295 4.412476 1.219873 7 C 2.335872 1.486290 3.238989 2.279258 2.284155 8 O 3.544769 2.501672 4.422621 3.047926 3.406577 9 O 2.355574 2.358123 3.242038 3.275030 1.409985 10 C 2.988096 2.157020 3.674229 2.471537 3.949401 11 C 2.998111 2.644205 3.862916 3.374401 3.580954 12 C 2.641471 2.989587 3.347120 3.766157 3.181594 13 C 2.186934 2.885347 2.445723 3.386686 3.164770 14 C 2.562956 2.804139 2.491003 2.799107 3.943084 15 C 3.064193 2.526757 3.299061 2.327892 4.399576 16 H 3.776113 2.628499 4.488740 2.776546 4.609016 17 H 3.768249 3.312920 4.745544 4.130747 4.003310 18 H 3.304881 3.835630 4.027538 4.722972 3.413062 19 H 2.616127 3.674120 2.581000 4.158162 3.362106 20 H 2.697952 3.118300 2.161394 2.858869 4.124631 21 H 4.155747 3.623559 4.333040 3.360198 5.477110 22 H 3.181151 2.404525 3.263018 1.731380 4.546592 23 H 3.667947 3.923428 3.508734 3.853678 4.992865 6 7 8 9 10 6 O 0.000000 7 C 3.406205 0.000000 8 O 4.428359 1.220163 0.000000 9 O 2.232140 1.408885 2.231512 0.000000 10 C 5.011432 3.001510 3.510590 3.976424 0.000000 11 C 4.427753 3.163950 3.758925 3.718405 1.386227 12 C 3.760910 3.694140 4.577622 3.818189 2.408605 13 C 3.748881 3.992924 5.052790 4.123430 2.763448 14 C 4.757841 4.216606 5.191567 4.727904 2.507469 15 C 5.433676 3.836301 4.529691 4.750884 1.491024 16 H 5.729712 3.117432 3.235814 4.315737 1.102641 17 H 4.760047 3.366294 3.678327 3.848828 2.162088 18 H 3.664626 4.265440 5.108042 4.079060 3.403239 19 H 3.619072 4.711517 5.848519 4.565552 3.859714 20 H 4.884595 4.576486 5.610508 5.013760 3.401149 21 H 6.472784 4.861262 5.434548 5.818350 2.146228 22 H 5.665427 3.707323 4.320013 4.761639 2.114095 23 H 5.702961 5.318244 6.245849 5.826906 3.208494 11 12 13 14 15 11 C 0.000000 12 C 1.400001 0.000000 13 C 2.402358 1.383516 0.000000 14 C 2.896329 2.512578 1.480705 0.000000 15 C 2.525888 2.921785 2.547753 1.516715 0.000000 16 H 2.159483 3.407738 3.860323 3.495934 2.207412 17 H 1.101363 2.165423 3.392200 3.997507 3.515481 18 H 2.167398 1.100869 2.163060 3.504460 4.019938 19 H 3.405388 2.163522 1.101566 2.198505 3.531225 20 H 3.904488 3.445845 2.209380 1.119039 2.252777 21 H 3.105761 3.553570 3.253023 2.171089 1.122265 22 H 3.348265 3.821692 3.336295 2.179237 1.133367 23 H 3.526596 3.068789 2.101567 1.146730 2.090235 16 17 18 19 20 16 H 0.000000 17 H 2.492304 0.000000 18 H 4.311146 2.487210 0.000000 19 H 4.952218 4.303770 2.506164 0.000000 20 H 4.288881 4.994184 4.360123 2.517931 0.000000 21 H 2.618572 4.000130 4.596824 4.182312 2.888105 22 H 2.445865 4.251171 4.915847 4.225232 2.419701 23 H 4.149401 4.594816 3.949518 2.571165 1.681266 21 22 23 21 H 0.000000 22 H 1.824557 0.000000 23 H 2.146454 2.856411 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 0.306628 -0.743290 -0.813555 2 6 0 0.207390 0.677855 -0.779397 3 1 0 -0.013722 -1.259755 -1.727365 4 1 0 -0.250228 1.085169 -1.690325 5 6 0 1.616052 -1.098652 -0.208459 6 8 0 2.174256 -2.139534 0.096605 7 6 0 1.488950 1.181933 -0.220321 8 8 0 1.925560 2.281794 0.077127 9 8 0 2.328647 0.087027 0.064365 10 6 0 -1.428916 1.323555 0.468925 11 6 0 -1.057804 0.521925 1.537237 12 6 0 -1.113756 -0.871146 1.409851 13 6 0 -1.504548 -1.426153 0.204295 14 6 0 -2.255066 -0.663023 -0.818858 15 6 0 -2.309831 0.841283 -0.633142 16 1 0 -1.276981 2.414457 0.520552 17 1 0 -0.581141 0.965702 2.425412 18 1 0 -0.740495 -1.508395 2.226246 19 1 0 -1.425098 -2.511578 0.034033 20 1 0 -2.158771 -1.035789 -1.869583 21 1 0 -3.367395 1.162165 -0.438018 22 1 0 -1.956327 1.357738 -1.578040 23 1 0 -3.352140 -0.969728 -0.687144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523910 0.8027536 0.6191925 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 418.2554509544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.333370 Diff= 0.900D+01 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= 0.424476 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -0.473426 Diff=-0.898D+00 RMSDP= 0.248D-02. It= 4 PL= 0.485D-02 DiagD=F ESCF= -0.616679 Diff=-0.143D+00 RMSDP= 0.305D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -0.575345 Diff= 0.413D-01 RMSDP= 0.137D-03. It= 6 PL= 0.101D-02 DiagD=F ESCF= -0.575793 Diff=-0.448D-03 RMSDP= 0.151D-03. It= 7 PL= 0.168D-03 DiagD=F ESCF= -0.576132 Diff=-0.339D-03 RMSDP= 0.184D-04. It= 8 PL= 0.985D-04 DiagD=F ESCF= -0.575968 Diff= 0.163D-03 RMSDP= 0.125D-04. It= 9 PL= 0.686D-04 DiagD=F ESCF= -0.575971 Diff=-0.284D-05 RMSDP= 0.257D-04. It= 10 PL= 0.119D-04 DiagD=F ESCF= -0.575978 Diff=-0.718D-05 RMSDP= 0.200D-05. It= 11 PL= 0.720D-05 DiagD=F ESCF= -0.575974 Diff= 0.439D-05 RMSDP= 0.144D-05. It= 12 PL= 0.481D-05 DiagD=F ESCF= -0.575974 Diff=-0.345D-07 RMSDP= 0.277D-05. It= 13 PL= 0.135D-05 DiagD=F ESCF= -0.575974 Diff=-0.808D-07 RMSDP= 0.376D-06. It= 14 PL= 0.108D-05 DiagD=F ESCF= -0.575974 Diff= 0.421D-07 RMSDP= 0.280D-06. 3-point extrapolation. It= 15 PL= 0.785D-06 DiagD=F ESCF= -0.575974 Diff=-0.130D-08 RMSDP= 0.649D-06. It= 16 PL= 0.294D-05 DiagD=F ESCF= -0.575974 Diff=-0.670D-09 RMSDP= 0.333D-06. It= 17 PL= 0.899D-06 DiagD=F ESCF= -0.575974 Diff= 0.132D-08 RMSDP= 0.250D-06. It= 18 PL= 0.666D-06 DiagD=F ESCF= -0.575974 Diff=-0.977D-09 RMSDP= 0.697D-06. It= 19 PL= 0.980D-07 DiagD=F ESCF= -0.575974 Diff=-0.441D-08 RMSDP= 0.248D-07. Energy= -0.021167074652 NIter= 20. Dipole moment= -2.437548 -0.132816 -0.763295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008848603 -0.007297357 -0.010715956 2 6 0.017003224 -0.008177572 -0.021868797 3 1 0.009130072 0.005996875 0.004447957 4 1 -0.017255077 0.003641067 -0.005334327 5 6 0.001632923 0.006301316 0.006543244 6 8 0.000442934 -0.001347911 -0.001570705 7 6 -0.003498225 0.006856416 0.009202349 8 8 -0.000175698 -0.002379052 -0.002161009 9 8 -0.000212948 0.001277815 0.001286332 10 6 0.003700456 -0.003140166 -0.012125557 11 6 0.000959125 0.001924518 0.003202251 12 6 -0.002649192 0.003603478 0.005570639 13 6 -0.001729863 -0.007661319 -0.026039440 14 6 0.008559541 -0.005444494 0.055308457 15 6 -0.003457557 -0.000780090 -0.006644916 16 1 0.000333579 -0.000034082 -0.000391173 17 1 -0.000477269 0.000205255 0.001992297 18 1 0.000497933 -0.000204624 0.000301969 19 1 0.000478125 0.000807209 0.001604590 20 1 -0.006868745 0.003468954 -0.017635033 21 1 -0.000615912 0.000071471 -0.000071723 22 1 0.000212483 -0.003600769 0.014229965 23 1 0.002838695 0.005913062 0.000868587 ------------------------------------------------------------------- Cartesian Forces: Max 0.055308457 RMS 0.009809461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020239117 RMS 0.004417605 Search for a saddle point. Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.21549 -0.01175 0.00071 0.00225 0.00573 Eigenvalues --- 0.01174 0.01286 0.02083 0.02144 0.02476 Eigenvalues --- 0.02742 0.03366 0.03634 0.04321 0.04658 Eigenvalues --- 0.05014 0.05371 0.05652 0.06460 0.07345 Eigenvalues --- 0.07990 0.08094 0.09779 0.10699 0.10880 Eigenvalues --- 0.11414 0.11542 0.11762 0.11939 0.13144 Eigenvalues --- 0.15832 0.16976 0.17372 0.18649 0.25180 Eigenvalues --- 0.29274 0.29433 0.29872 0.31330 0.32253 Eigenvalues --- 0.33022 0.33253 0.35180 0.35398 0.35743 Eigenvalues --- 0.36715 0.36816 0.38717 0.39930 0.41539 Eigenvalues --- 0.41802 0.45418 0.46544 0.53571 0.57628 Eigenvalues --- 0.65891 0.71860 0.87067 1.08300 1.19124 Eigenvalues --- 1.20672 1.40075 5.810621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26320 0.02183 -0.00779 0.00047 0.02159 R6 R7 R8 R9 R10 1 0.05546 0.00613 -0.00272 0.00472 -0.00799 R11 R12 R13 R14 R15 1 0.24221 0.04773 0.02345 -0.23423 -0.00361 R16 R17 R18 R19 R20 1 0.17218 0.00038 0.01780 0.00235 -0.02160 R21 R22 R23 R24 A1 1 0.00197 -0.00364 -0.00444 -0.05897 -0.03143 A2 A3 A4 A5 A6 1 -0.03293 -0.06214 -0.15493 -0.05298 0.01592 A7 A8 A9 A10 A11 1 -0.14918 -0.01904 0.02976 -0.01067 -0.02244 A12 A13 A14 A15 A16 1 0.03044 -0.00785 0.03033 0.00723 -0.05957 A17 A18 A19 A20 A21 1 0.00122 -0.05054 -0.02205 0.06114 -0.03876 A22 A23 A24 A25 A26 1 0.05145 -0.01849 0.07438 -0.05756 -0.03121 A27 A28 A29 A30 A31 1 -0.06586 -0.01603 0.07369 0.04812 0.01084 A32 A33 A34 A35 A36 1 -0.02778 -0.03109 0.08868 -0.10383 0.00364 A37 A38 A39 D1 D2 1 0.00306 0.04036 -0.20868 0.02541 0.19114 D3 D4 D5 D6 D7 1 -0.13777 0.02795 0.02505 0.01882 -0.12431 D8 D9 D10 D11 D12 1 -0.13054 0.15586 -0.09545 -0.07080 -0.06713 D13 D14 D15 D16 D17 1 0.21399 0.21766 0.07341 -0.05743 -0.06219 D18 D19 D20 D21 D22 1 0.07885 0.08090 0.21907 0.14163 -0.02734 D23 D24 D25 D26 D27 1 -0.10478 -0.20705 -0.15897 -0.12299 0.03826 D28 D29 D30 D31 D32 1 0.08634 0.12232 -0.05003 -0.10621 0.03426 D33 D34 D35 D36 D37 1 -0.02192 -0.13900 -0.04218 -0.08714 0.00968 D38 D39 D40 D41 D42 1 0.13746 0.10702 0.10945 0.04149 0.01105 D43 D44 D45 D46 D47 1 0.01348 0.02808 -0.06741 -0.12084 0.08358 D48 D49 D50 D51 D52 1 -0.01191 -0.06534 0.09336 -0.00213 -0.05556 D53 D54 D55 1 -0.17016 -0.07016 -0.10052 RFO step: Lambda0=4.013110454D-06 Lambda=-2.82624435D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.04486009 RMS(Int)= 0.00107737 Iteration 2 RMS(Cart)= 0.00147731 RMS(Int)= 0.00037168 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00037168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69289 0.00347 0.00000 -0.00540 -0.00524 2.68765 R2 2.07389 0.00050 0.00000 -0.00111 -0.00111 2.07278 R3 2.80738 -0.00051 0.00000 0.00641 0.00641 2.81380 R4 2.07449 0.00730 0.00000 -0.00296 -0.00296 2.07154 R5 2.80868 -0.00010 0.00000 -0.00473 -0.00463 2.80405 R6 3.27183 0.02024 0.00000 0.11098 0.11098 3.38282 R7 2.30523 0.00025 0.00000 0.00000 0.00000 2.30522 R8 2.66449 -0.00103 0.00000 -0.00371 -0.00387 2.66062 R9 2.30577 0.00024 0.00000 -0.00019 -0.00019 2.30558 R10 2.66241 -0.00018 0.00000 0.00412 0.00402 2.66643 R11 2.61959 0.00138 0.00000 -0.00093 -0.00103 2.61856 R12 2.81763 -0.00001 0.00000 -0.00186 -0.00186 2.81576 R13 2.08369 -0.00027 0.00000 -0.00078 -0.00078 2.08291 R14 2.64562 -0.00124 0.00000 -0.00685 -0.00700 2.63862 R15 2.08127 0.00005 0.00000 -0.00030 -0.00030 2.08097 R16 2.61447 0.00334 0.00000 0.00877 0.00872 2.62318 R17 2.08034 0.00003 0.00000 0.00009 0.00009 2.08043 R18 2.79813 0.00128 0.00000 0.01114 0.01126 2.80939 R19 2.08166 0.00032 0.00000 0.00029 0.00029 2.08194 R20 2.86618 0.00149 0.00000 0.00000 0.00016 2.86633 R21 2.11468 0.00035 0.00000 0.00060 0.00060 2.11528 R22 2.16701 0.00072 0.00000 -0.01308 -0.01308 2.15393 R23 2.12077 0.00010 0.00000 0.00123 0.00123 2.12200 R24 2.14175 0.00292 0.00000 -0.00945 -0.00945 2.13231 A1 2.05890 0.00704 0.00000 0.03550 0.03512 2.09403 A2 1.86520 0.00134 0.00000 -0.00223 -0.00217 1.86304 A3 2.07586 -0.00285 0.00000 0.00279 0.00210 2.07796 A4 1.95969 0.01098 0.00000 0.04060 0.04000 1.99969 A5 1.86210 -0.00301 0.00000 0.00350 0.00323 1.86533 A6 2.14806 0.00000 0.00000 0.00460 0.00351 2.15157 A7 1.99915 -0.00326 0.00000 -0.02797 -0.02797 1.97117 A8 2.35929 0.00038 0.00000 -0.00295 -0.00297 2.35632 A9 1.89982 -0.00039 0.00000 -0.00029 -0.00025 1.89957 A10 2.02403 0.00000 0.00000 0.00327 0.00325 2.02728 A11 2.35456 -0.00076 0.00000 0.00328 0.00318 2.35775 A12 1.90323 0.00196 0.00000 -0.00081 -0.00061 1.90262 A13 2.02416 -0.00127 0.00000 -0.00245 -0.00255 2.02162 A14 1.88936 -0.00012 0.00000 -0.00075 -0.00082 1.88854 A15 2.14212 -0.00031 0.00000 -0.00484 -0.00515 2.13697 A16 2.09342 0.00008 0.00000 0.00070 0.00074 2.09416 A17 2.02197 -0.00028 0.00000 -0.00054 -0.00048 2.02149 A18 2.08817 -0.00036 0.00000 -0.00724 -0.00777 2.08040 A19 2.09942 -0.00011 0.00000 0.00217 0.00239 2.10180 A20 2.08474 0.00025 0.00000 0.00382 0.00408 2.08882 A21 2.08260 -0.00017 0.00000 -0.00287 -0.00337 2.07922 A22 2.08859 0.00026 0.00000 0.00415 0.00432 2.09291 A23 2.10570 -0.00027 0.00000 -0.00307 -0.00286 2.10284 A24 2.13949 -0.00100 0.00000 -0.00347 -0.00415 2.13534 A25 2.10550 0.00002 0.00000 -0.00389 -0.00425 2.10125 A26 2.02371 0.00035 0.00000 -0.00174 -0.00217 2.02154 A27 2.03181 -0.00117 0.00000 -0.01816 -0.01956 2.01225 A28 2.01918 -0.00171 0.00000 -0.02391 -0.02582 1.99336 A29 1.84181 -0.00021 0.00000 0.01803 0.01839 1.86020 A30 2.03584 -0.00542 0.00000 -0.01978 -0.02163 2.01421 A31 1.78919 0.00733 0.00000 0.03357 0.03382 1.82301 A32 1.67205 0.00558 0.00000 0.04453 0.04503 1.71707 A33 1.97140 0.00069 0.00000 0.00874 0.00874 1.98014 A34 1.91321 0.00176 0.00000 -0.00400 -0.00403 1.90917 A35 1.85934 -0.00340 0.00000 -0.00881 -0.00886 1.85048 A36 1.91654 -0.00260 0.00000 -0.00046 -0.00046 1.91609 A37 1.91623 0.00328 0.00000 0.00776 0.00780 1.92403 A38 1.88450 0.00029 0.00000 -0.00394 -0.00398 1.88053 A39 1.86469 0.00708 0.00000 0.00177 0.00177 1.86646 D1 0.05949 0.00287 0.00000 0.01565 0.01570 0.07519 D2 -2.34226 -0.00413 0.00000 -0.03035 -0.03091 -2.37317 D3 2.45370 0.00718 0.00000 0.05360 0.05422 2.50792 D4 0.05195 0.00018 0.00000 0.00759 0.00761 0.05956 D5 3.03855 -0.00196 0.00000 -0.00305 -0.00303 3.03552 D6 -0.09172 -0.00161 0.00000 -0.00730 -0.00730 -0.09901 D7 -0.85902 0.00743 0.00000 0.05188 0.05182 -0.80720 D8 2.29390 0.00778 0.00000 0.04762 0.04755 2.34145 D9 1.65368 0.00025 0.00000 -0.00964 -0.01005 1.64362 D10 -2.36777 0.00844 0.00000 0.04896 0.04938 -2.31839 D11 -3.07992 0.00278 0.00000 -0.00612 -0.00623 -3.08615 D12 0.00418 0.00130 0.00000 -0.00565 -0.00570 -0.00152 D13 0.90141 -0.01080 0.00000 -0.07754 -0.07738 0.82404 D14 -2.29768 -0.01228 0.00000 -0.07707 -0.07684 -2.37452 D15 -0.21184 -0.00186 0.00000 -0.00244 -0.00244 -0.21429 D16 0.09467 0.00235 0.00000 0.00375 0.00372 0.09839 D17 -3.03804 0.00262 0.00000 0.00045 0.00040 -3.03764 D18 -0.06199 -0.00230 0.00000 0.00095 0.00098 -0.06101 D19 3.03431 -0.00347 0.00000 0.00152 0.00160 3.03591 D20 0.37545 0.00435 0.00000 0.04514 0.04508 0.42054 D21 -2.92484 0.00275 0.00000 0.03641 0.03628 -2.88856 D22 -3.01780 0.00184 0.00000 0.02254 0.02254 -2.99526 D23 -0.03491 0.00024 0.00000 0.01381 0.01374 -0.02117 D24 -0.44325 -0.00066 0.00000 -0.02317 -0.02311 -0.46636 D25 1.69998 -0.00225 0.00000 -0.02061 -0.02058 1.67940 D26 -2.54840 -0.00287 0.00000 -0.03211 -0.03203 -2.58044 D27 2.94046 0.00170 0.00000 -0.00163 -0.00164 2.93882 D28 -1.19949 0.00011 0.00000 0.00094 0.00089 -1.19860 D29 0.83531 -0.00050 0.00000 -0.01057 -0.01056 0.82475 D30 0.03086 -0.00109 0.00000 -0.00219 -0.00233 0.02852 D31 3.05291 -0.00284 0.00000 -0.01928 -0.01947 3.03344 D32 -2.95338 0.00053 0.00000 0.00661 0.00655 -2.94684 D33 0.06867 -0.00122 0.00000 -0.01048 -0.01059 0.05808 D34 -0.33647 -0.00603 0.00000 -0.06685 -0.06694 -0.40341 D35 2.99462 -0.00196 0.00000 -0.00765 -0.00777 2.98685 D36 2.92586 -0.00430 0.00000 -0.05009 -0.05021 2.87566 D37 -0.02623 -0.00023 0.00000 0.00911 0.00896 -0.01728 D38 0.23474 0.00949 0.00000 0.08657 0.08609 0.32083 D39 2.72393 -0.00457 0.00000 -0.01034 -0.00992 2.71401 D40 -1.73570 0.00121 0.00000 0.04278 0.04268 -1.69302 D41 -3.08809 0.00557 0.00000 0.02974 0.02924 -3.05884 D42 -0.59890 -0.00848 0.00000 -0.06717 -0.06676 -0.66566 D43 1.22465 -0.00270 0.00000 -0.01405 -0.01416 1.21049 D44 0.13686 -0.00595 0.00000 -0.04062 -0.04032 0.09654 D45 -2.00451 -0.00680 0.00000 -0.04123 -0.04090 -2.04541 D46 2.20925 -0.00757 0.00000 -0.04084 -0.04049 2.16876 D47 -2.34603 0.00682 0.00000 0.05878 0.05842 -2.28761 D48 1.79578 0.00597 0.00000 0.05817 0.05784 1.85363 D49 -0.27364 0.00520 0.00000 0.05856 0.05825 -0.21539 D50 2.13716 -0.00200 0.00000 -0.00558 -0.00560 2.13156 D51 -0.00421 -0.00285 0.00000 -0.00618 -0.00618 -0.01039 D52 -2.07363 -0.00362 0.00000 -0.00579 -0.00577 -2.07940 D53 0.90639 -0.00800 0.00000 0.01432 0.01429 0.92067 D54 -1.23384 -0.00865 0.00000 0.00464 0.00465 -1.22919 D55 2.96025 -0.00758 0.00000 0.00306 0.00308 2.96334 Item Value Threshold Converged? Maximum Force 0.020239 0.000450 NO RMS Force 0.004418 0.000300 NO Maximum Displacement 0.163851 0.001800 NO RMS Displacement 0.044924 0.001200 NO Predicted change in Energy=-1.065633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811150 1.231508 -0.193696 2 6 0 -0.596078 1.031796 -0.142763 3 1 0 1.488840 0.370030 -0.152318 4 1 0 -0.903507 -0.008967 0.012078 5 6 0 1.056898 2.297111 -1.204244 6 8 0 2.036195 2.919071 -1.581377 7 6 0 -1.193774 1.911980 -1.177082 8 8 0 -2.329814 2.178677 -1.533227 9 8 0 -0.162742 2.621944 -1.828144 10 6 0 -1.386699 1.689500 1.785568 11 6 0 -0.722901 2.905688 1.766294 12 6 0 0.673115 2.920204 1.790200 13 6 0 1.361397 1.714754 1.798115 14 6 0 0.744396 0.449652 2.276647 15 6 0 -0.771024 0.451617 2.341267 16 1 0 -2.477075 1.654475 1.628226 17 1 0 -1.274708 3.839195 1.574663 18 1 0 1.214391 3.871611 1.672455 19 1 0 2.455523 1.696781 1.670262 20 1 0 1.205644 -0.476396 1.849277 21 1 0 -1.106305 0.313240 3.403987 22 1 0 -1.188695 -0.403321 1.734763 23 1 0 1.075082 0.315597 3.359164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422241 0.000000 3 H 1.096868 2.187443 0.000000 4 H 2.126304 1.096210 2.427754 0.000000 5 C 1.488996 2.336684 2.237580 3.261997 0.000000 6 O 2.504848 3.544048 2.973116 4.444587 1.219871 7 C 2.334483 1.483840 3.259474 2.277805 2.283547 8 O 3.543604 2.500914 4.445248 3.034486 3.404714 9 O 2.356522 2.357299 3.256874 3.294972 1.407938 10 C 2.992955 2.185433 3.710138 2.502705 3.908879 11 C 2.999625 2.678069 3.873298 3.406627 3.515985 12 C 2.608944 2.985512 3.307895 3.771936 3.082569 13 C 2.122171 2.839920 2.372491 3.360199 3.073438 14 C 2.591978 2.826536 2.541733 2.837990 3.953146 15 C 3.088291 2.556876 3.366245 2.377985 4.395201 16 H 3.782952 2.657495 4.533058 2.802693 4.574367 17 H 3.778615 3.360295 4.759703 4.169870 3.941667 18 H 3.258108 3.825881 3.958054 4.722418 3.283178 19 H 2.528790 3.611306 2.452864 4.116094 3.252589 20 H 2.691895 3.080433 2.191579 2.835896 4.127767 21 H 4.178896 3.654598 4.402875 3.413208 5.463606 22 H 3.223507 2.436361 3.365759 1.790109 4.579605 23 H 3.678500 3.945784 3.536193 3.901685 4.975080 6 7 8 9 10 6 O 0.000000 7 C 3.407402 0.000000 8 O 4.428604 1.220063 0.000000 9 O 2.232600 1.411013 2.231516 0.000000 10 C 4.956244 2.977249 3.484703 3.927650 0.000000 11 C 4.338167 3.142076 3.741331 3.648873 1.385681 12 C 3.636690 3.647815 4.540112 3.725591 2.399476 13 C 3.650574 3.926779 4.993806 4.036798 2.748241 14 C 4.759320 4.221747 5.191862 4.731919 2.513950 15 C 5.418112 3.832774 4.519321 4.739653 1.490037 16 H 5.680701 3.095630 3.207999 4.270671 1.102227 17 H 4.665757 3.360478 3.678254 3.781173 2.162917 18 H 3.488569 4.214176 5.069893 3.963881 3.397068 19 H 3.498998 4.633686 5.778755 4.466551 3.843958 20 H 4.897795 4.540969 5.566885 4.999561 3.378669 21 H 6.443564 4.852815 5.417833 5.796172 2.142894 22 H 5.695172 3.720146 4.318405 4.785301 2.102781 23 H 5.666635 5.317300 6.244988 5.810302 3.228650 11 12 13 14 15 11 C 0.000000 12 C 1.396297 0.000000 13 C 2.400757 1.388129 0.000000 14 C 2.906120 2.518996 1.486663 0.000000 15 C 2.520986 2.912582 2.537272 1.516798 0.000000 16 H 2.159102 3.398824 3.842703 3.499989 2.205879 17 H 1.101203 2.164490 3.392968 4.007314 3.509567 18 H 2.166775 1.100917 2.165510 3.506529 4.010678 19 H 3.401920 2.165208 1.101717 2.202496 3.522965 20 H 3.894184 3.438600 2.197275 1.119357 2.238410 21 H 3.090279 3.544984 3.260770 2.171312 1.122914 22 H 3.341781 3.809885 3.315603 2.181293 1.128369 23 H 3.532499 3.067117 2.115772 1.139810 2.112516 16 17 18 19 20 16 H 0.000000 17 H 2.494305 0.000000 18 H 4.306341 2.491230 0.000000 19 H 4.932958 4.302755 2.504057 0.000000 20 H 4.260504 4.985167 4.351610 2.513353 0.000000 21 H 2.613665 3.975820 4.587575 4.196023 2.895817 22 H 2.430185 4.246407 4.904462 4.206531 2.398189 23 H 4.172117 4.595836 3.938227 2.581796 1.709987 21 22 23 21 H 0.000000 22 H 1.818394 0.000000 23 H 2.181850 2.877535 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 0.300302 -0.734387 -0.854868 2 6 0 0.201964 0.684127 -0.824572 3 1 0 -0.019702 -1.287049 -1.746654 4 1 0 -0.273204 1.127116 -1.707551 5 6 0 1.595113 -1.088489 -0.210518 6 8 0 2.141205 -2.130158 0.113204 7 6 0 1.468382 1.191337 -0.240872 8 8 0 1.901805 2.291641 0.059176 9 8 0 2.301657 0.096274 0.071296 10 6 0 -1.408944 1.304801 0.515523 11 6 0 -1.009857 0.479835 1.554884 12 6 0 -1.041313 -0.904625 1.376203 13 6 0 -1.439208 -1.418822 0.149751 14 6 0 -2.289658 -0.650173 -0.796866 15 6 0 -2.335722 0.846930 -0.557626 16 1 0 -1.260469 2.394508 0.588994 17 1 0 -0.525703 0.903418 2.448652 18 1 0 -0.632003 -1.567999 2.153647 19 1 0 -1.334252 -2.494457 -0.064195 20 1 0 -2.183804 -0.962535 -1.866532 21 1 0 -3.383926 1.159082 -0.303137 22 1 0 -2.028978 1.401076 -1.491459 23 1 0 -3.361652 -0.998422 -0.627402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550586 0.8160009 0.6273104 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 419.4595430150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.068715 Diff= 0.873D+01 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= 0.145717 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -0.751947 Diff=-0.898D+00 RMSDP= 0.248D-02. It= 4 PL= 0.497D-02 DiagD=F ESCF= -0.895177 Diff=-0.143D+00 RMSDP= 0.315D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -0.854089 Diff= 0.411D-01 RMSDP= 0.149D-03. It= 6 PL= 0.108D-02 DiagD=F ESCF= -0.854587 Diff=-0.499D-03 RMSDP= 0.178D-03. It= 7 PL= 0.200D-03 DiagD=F ESCF= -0.855021 Diff=-0.434D-03 RMSDP= 0.265D-04. It= 8 PL= 0.135D-03 DiagD=F ESCF= -0.854816 Diff= 0.205D-03 RMSDP= 0.187D-04. It= 9 PL= 0.969D-04 DiagD=F ESCF= -0.854822 Diff=-0.584D-05 RMSDP= 0.414D-04. It= 10 PL= 0.142D-04 DiagD=F ESCF= -0.854839 Diff=-0.172D-04 RMSDP= 0.319D-05. It= 11 PL= 0.954D-05 DiagD=F ESCF= -0.854828 Diff= 0.107D-04 RMSDP= 0.235D-05. It= 12 PL= 0.634D-05 DiagD=F ESCF= -0.854829 Diff=-0.887D-07 RMSDP= 0.441D-05. It= 13 PL= 0.202D-05 DiagD=F ESCF= -0.854829 Diff=-0.203D-06 RMSDP= 0.674D-06. It= 14 PL= 0.164D-05 DiagD=F ESCF= -0.854829 Diff= 0.998D-07 RMSDP= 0.506D-06. 3-point extrapolation. It= 15 PL= 0.119D-05 DiagD=F ESCF= -0.854829 Diff=-0.400D-08 RMSDP= 0.129D-05. It= 16 PL= 0.467D-05 DiagD=F ESCF= -0.854829 Diff=-0.189D-08 RMSDP= 0.586D-06. It= 17 PL= 0.132D-05 DiagD=F ESCF= -0.854829 Diff= 0.374D-08 RMSDP= 0.442D-06. It= 18 PL= 0.101D-05 DiagD=F ESCF= -0.854829 Diff=-0.310D-08 RMSDP= 0.129D-05. It= 19 PL= 0.101D-06 DiagD=F ESCF= -0.854829 Diff=-0.151D-07 RMSDP= 0.267D-07. Energy= -0.031414990242 NIter= 20. Dipole moment= -2.410327 -0.166970 -0.757328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003163107 -0.004774790 -0.005661330 2 6 0.009976878 -0.006887887 -0.015589458 3 1 0.006086432 0.003446293 0.001736984 4 1 -0.014400372 0.003532768 -0.003895753 5 6 0.000630420 0.004015739 0.004818577 6 8 0.000671994 -0.001057489 -0.001394939 7 6 -0.002717650 0.005269227 0.007887297 8 8 -0.000467793 -0.002043713 -0.002201158 9 8 -0.000162866 0.001493692 0.001584665 10 6 0.003293061 -0.005912198 -0.012047455 11 6 0.002120559 0.004106921 0.002036726 12 6 -0.002385641 0.005378140 0.005768484 13 6 -0.000673104 -0.009191483 -0.021642515 14 6 0.007550072 -0.000424275 0.040512744 15 6 -0.003938690 -0.000624231 -0.004574454 16 1 0.000144704 -0.000156031 -0.000914195 17 1 -0.000432831 0.000277199 0.001888920 18 1 0.000481251 -0.000095239 0.000445629 19 1 0.001157132 0.001178878 0.002811203 20 1 -0.006106191 0.002619282 -0.013303702 21 1 -0.000209605 0.000211090 0.000090307 22 1 0.000487340 -0.005357604 0.010996582 23 1 0.002058009 0.004995713 0.000646840 ------------------------------------------------------------------- Cartesian Forces: Max 0.040512744 RMS 0.007504516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012330801 RMS 0.003558565 Search for a saddle point. Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.21728 -0.01100 0.00071 0.00322 0.00531 Eigenvalues --- 0.01238 0.01428 0.01922 0.02099 0.02328 Eigenvalues --- 0.02901 0.03328 0.03922 0.04304 0.04632 Eigenvalues --- 0.05014 0.05395 0.05616 0.06281 0.06880 Eigenvalues --- 0.07934 0.07990 0.09802 0.10539 0.10898 Eigenvalues --- 0.11364 0.11547 0.11726 0.11889 0.13181 Eigenvalues --- 0.15839 0.16941 0.17285 0.18553 0.25190 Eigenvalues --- 0.29235 0.29419 0.29881 0.31321 0.32256 Eigenvalues --- 0.33018 0.33244 0.35168 0.35398 0.35739 Eigenvalues --- 0.36705 0.36812 0.38689 0.39890 0.41491 Eigenvalues --- 0.41782 0.45280 0.46476 0.53568 0.57637 Eigenvalues --- 0.65954 0.71578 0.87067 1.08249 1.19123 Eigenvalues --- 1.20666 1.40030 5.807761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.25962 0.02164 -0.00586 -0.00222 0.01949 R6 R7 R8 R9 R10 1 0.08782 0.00612 -0.00252 0.00468 -0.00613 R11 R12 R13 R14 R15 1 0.24134 0.04720 0.02341 -0.23458 -0.00360 R16 R17 R18 R19 R20 1 0.17359 0.00041 0.02040 0.00251 -0.02008 R21 R22 R23 R24 A1 1 0.00224 -0.00751 -0.00407 -0.06043 -0.01710 A2 A3 A4 A5 A6 1 -0.03443 -0.05645 -0.14010 -0.04957 0.02753 A7 A8 A9 A10 A11 1 -0.15690 -0.01984 0.02951 -0.00963 -0.02042 A12 A13 A14 A15 A16 1 0.02815 -0.00761 0.03062 0.00289 -0.06043 A17 A18 A19 A20 A21 1 0.00049 -0.05404 -0.02069 0.06229 -0.04183 A22 A23 A24 A25 A26 1 0.05279 -0.01809 0.06721 -0.05824 -0.03161 A27 A28 A29 A30 A31 1 -0.07101 -0.02392 0.07757 0.03336 0.02198 A32 A33 A34 A35 A36 1 -0.01252 -0.03213 0.08940 -0.10514 0.00286 A37 A38 A39 D1 D2 1 0.00907 0.03734 -0.20791 0.02786 0.18366 D3 D4 D5 D6 D7 1 -0.12550 0.03029 0.02471 0.01681 -0.10812 D8 D9 D10 D11 D12 1 -0.11602 0.15212 -0.08454 -0.07210 -0.06909 D13 D14 D15 D16 D17 1 0.18864 0.19166 0.07861 -0.05620 -0.06233 D18 D19 D20 D21 D22 1 0.07962 0.08124 0.22994 0.15101 -0.02096 D23 D24 D25 D26 D27 1 -0.09989 -0.21144 -0.16364 -0.13200 0.03876 D28 D29 D30 D31 D32 1 0.08656 0.11820 -0.05145 -0.11196 0.03487 D33 D34 D35 D36 D37 1 -0.02564 -0.15842 -0.04317 -0.10322 0.01203 D38 D39 D40 D41 D42 1 0.16212 0.10458 0.12272 0.04739 -0.01015 D43 D44 D45 D46 D47 1 0.00799 0.01855 -0.07701 -0.13016 0.10229 D48 D49 D50 D51 D52 1 0.00673 -0.04641 0.09071 -0.00486 -0.05800 D53 D54 D55 1 -0.16930 -0.06950 -0.10092 RFO step: Lambda0=3.616110886D-04 Lambda=-2.34075573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.02998823 RMS(Int)= 0.00082116 Iteration 2 RMS(Cart)= 0.00516367 RMS(Int)= 0.00018815 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00018811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68765 0.00451 0.00000 -0.00771 -0.00759 2.68005 R2 2.07278 0.00112 0.00000 -0.00216 -0.00216 2.07062 R3 2.81380 -0.00049 0.00000 -0.00075 -0.00073 2.81306 R4 2.07154 0.00378 0.00000 -0.01406 -0.01406 2.05748 R5 2.80405 -0.00035 0.00000 -0.00090 -0.00085 2.80320 R6 3.38282 0.01233 0.00000 0.08894 0.08894 3.47175 R7 2.30522 0.00043 0.00000 0.00028 0.00028 2.30550 R8 2.66062 -0.00043 0.00000 0.00166 0.00155 2.66217 R9 2.30558 0.00063 0.00000 0.00043 0.00043 2.30601 R10 2.66643 0.00017 0.00000 -0.00047 -0.00056 2.66587 R11 2.61856 0.00500 0.00000 -0.00152 -0.00157 2.61699 R12 2.81576 0.00055 0.00000 0.00058 0.00061 2.81637 R13 2.08291 -0.00001 0.00000 0.00119 0.00119 2.08410 R14 2.63862 -0.00091 0.00000 0.01428 0.01420 2.65282 R15 2.08097 0.00012 0.00000 0.00040 0.00040 2.08138 R16 2.62318 0.00418 0.00000 -0.00386 -0.00388 2.61930 R17 2.08043 0.00011 0.00000 -0.00021 -0.00021 2.08023 R18 2.80939 0.00114 0.00000 0.00018 0.00021 2.80960 R19 2.08194 0.00080 0.00000 0.00092 0.00092 2.08286 R20 2.86633 0.00242 0.00000 0.01051 0.01058 2.87691 R21 2.11528 0.00040 0.00000 0.00037 0.00037 2.11565 R22 2.15393 0.00062 0.00000 -0.00655 -0.00655 2.14738 R23 2.12200 0.00012 0.00000 0.00076 0.00076 2.12276 R24 2.13231 0.00385 0.00000 0.00223 0.00223 2.13454 A1 2.09403 0.00470 0.00000 0.02450 0.02405 2.11808 A2 1.86304 0.00040 0.00000 -0.00251 -0.00253 1.86051 A3 2.07796 -0.00213 0.00000 0.01102 0.01048 2.08844 A4 1.99969 0.00563 0.00000 0.02892 0.02851 2.02820 A5 1.86533 -0.00181 0.00000 0.00568 0.00555 1.87088 A6 2.15157 0.00162 0.00000 0.00168 0.00092 2.15249 A7 1.97117 -0.00997 0.00000 0.00878 0.00878 1.97995 A8 2.35632 0.00007 0.00000 0.00006 0.00003 2.35635 A9 1.89957 -0.00015 0.00000 0.00110 0.00116 1.90073 A10 2.02728 0.00008 0.00000 -0.00116 -0.00119 2.02608 A11 2.35775 -0.00037 0.00000 0.00153 0.00146 2.35921 A12 1.90262 0.00103 0.00000 -0.00345 -0.00333 1.89929 A13 2.02162 -0.00068 0.00000 0.00203 0.00197 2.02359 A14 1.88854 0.00043 0.00000 -0.00034 -0.00040 1.88814 A15 2.13697 -0.00015 0.00000 -0.00439 -0.00454 2.13242 A16 2.09416 -0.00029 0.00000 0.00084 0.00087 2.09503 A17 2.02149 -0.00016 0.00000 0.00133 0.00139 2.02288 A18 2.08040 0.00053 0.00000 0.00412 0.00402 2.08442 A19 2.10180 -0.00039 0.00000 0.00246 0.00251 2.10431 A20 2.08882 -0.00018 0.00000 -0.00496 -0.00495 2.08387 A21 2.07922 -0.00111 0.00000 -0.00056 -0.00061 2.07861 A22 2.09291 0.00074 0.00000 -0.00258 -0.00253 2.09038 A23 2.10284 0.00019 0.00000 0.00319 0.00319 2.10603 A24 2.13534 -0.00161 0.00000 -0.01917 -0.01938 2.11597 A25 2.10125 0.00021 0.00000 0.00577 0.00530 2.10655 A26 2.02154 0.00058 0.00000 0.00325 0.00286 2.02440 A27 2.01225 0.00158 0.00000 0.01552 0.01517 2.02743 A28 1.99336 -0.00241 0.00000 -0.01444 -0.01515 1.97821 A29 1.86020 -0.00106 0.00000 -0.01450 -0.01470 1.84550 A30 2.01421 -0.00571 0.00000 -0.04240 -0.04264 1.97157 A31 1.82301 0.00461 0.00000 0.02240 0.02264 1.84565 A32 1.71707 0.00506 0.00000 0.04652 0.04707 1.76414 A33 1.98014 -0.00173 0.00000 -0.01078 -0.01072 1.96942 A34 1.90917 0.00310 0.00000 -0.00115 -0.00128 1.90789 A35 1.85048 -0.00399 0.00000 0.03095 0.03100 1.88149 A36 1.91609 -0.00260 0.00000 -0.00321 -0.00325 1.91283 A37 1.92403 0.00625 0.00000 -0.00596 -0.00603 1.91801 A38 1.88053 -0.00098 0.00000 -0.00901 -0.00908 1.87145 A39 1.86646 0.00025 0.00000 -0.00824 -0.00824 1.85822 D1 0.07519 0.00391 0.00000 -0.00286 -0.00279 0.07240 D2 -2.37317 -0.00234 0.00000 -0.04118 -0.04152 -2.41469 D3 2.50792 0.00627 0.00000 0.03968 0.04011 2.54802 D4 0.05956 0.00002 0.00000 0.00136 0.00138 0.06094 D5 3.03552 -0.00083 0.00000 0.00199 0.00196 3.03748 D6 -0.09901 -0.00072 0.00000 0.00271 0.00270 -0.09631 D7 -0.80720 0.00478 0.00000 0.05063 0.05066 -0.75654 D8 2.34145 0.00489 0.00000 0.05135 0.05139 2.39284 D9 1.64362 0.00174 0.00000 -0.07037 -0.07059 1.57304 D10 -2.31839 0.00808 0.00000 -0.02024 -0.02003 -2.33842 D11 -3.08615 0.00130 0.00000 -0.00747 -0.00755 -3.09370 D12 -0.00152 0.00068 0.00000 -0.00494 -0.00497 -0.00649 D13 0.82404 -0.00744 0.00000 -0.06378 -0.06367 0.76036 D14 -2.37452 -0.00806 0.00000 -0.06126 -0.06109 -2.43562 D15 -0.21429 0.00400 0.00000 0.12384 0.12384 -0.09044 D16 0.09839 0.00116 0.00000 -0.00567 -0.00569 0.09270 D17 -3.03764 0.00124 0.00000 -0.00511 -0.00512 -3.04275 D18 -0.06101 -0.00113 0.00000 0.00665 0.00665 -0.05436 D19 3.03591 -0.00162 0.00000 0.00865 0.00870 3.04461 D20 0.42054 0.00322 0.00000 0.01617 0.01616 0.43669 D21 -2.88856 0.00288 0.00000 0.02679 0.02693 -2.86163 D22 -2.99526 0.00058 0.00000 0.00666 0.00655 -2.98871 D23 -0.02117 0.00024 0.00000 0.01728 0.01732 -0.00384 D24 -0.46636 -0.00079 0.00000 -0.00381 -0.00397 -0.47033 D25 1.67940 -0.00306 0.00000 -0.01637 -0.01649 1.66291 D26 -2.58044 -0.00481 0.00000 -0.01103 -0.01109 -2.59152 D27 2.93882 0.00177 0.00000 0.00536 0.00529 2.94411 D28 -1.19860 -0.00050 0.00000 -0.00721 -0.00723 -1.20583 D29 0.82475 -0.00225 0.00000 -0.00186 -0.00182 0.82292 D30 0.02852 0.00018 0.00000 0.00590 0.00609 0.03461 D31 3.03344 -0.00132 0.00000 0.00656 0.00674 3.04018 D32 -2.94684 0.00054 0.00000 -0.00536 -0.00527 -2.95211 D33 0.05808 -0.00096 0.00000 -0.00470 -0.00461 0.05347 D34 -0.40341 -0.00492 0.00000 -0.03162 -0.03144 -0.43485 D35 2.98685 -0.00102 0.00000 0.01735 0.01745 3.00430 D36 2.87566 -0.00346 0.00000 -0.03181 -0.03164 2.84402 D37 -0.01728 0.00044 0.00000 0.01715 0.01725 -0.00002 D38 0.32083 0.00694 0.00000 0.04068 0.04064 0.36147 D39 2.71401 -0.00324 0.00000 -0.02644 -0.02656 2.68745 D40 -1.69302 0.00107 0.00000 0.01401 0.01399 -1.67903 D41 -3.05884 0.00317 0.00000 -0.00568 -0.00555 -3.06440 D42 -0.66566 -0.00701 0.00000 -0.07281 -0.07275 -0.73842 D43 1.21049 -0.00270 0.00000 -0.03235 -0.03221 1.17828 D44 0.09654 -0.00374 0.00000 -0.02181 -0.02184 0.07470 D45 -2.04541 -0.00461 0.00000 -0.01030 -0.01035 -2.05577 D46 2.16876 -0.00561 0.00000 0.00637 0.00633 2.17509 D47 -2.28761 0.00508 0.00000 0.03364 0.03332 -2.25429 D48 1.85363 0.00422 0.00000 0.04514 0.04481 1.89843 D49 -0.21539 0.00321 0.00000 0.06181 0.06149 -0.15389 D50 2.13156 -0.00118 0.00000 -0.01668 -0.01644 2.11512 D51 -0.01039 -0.00204 0.00000 -0.00518 -0.00496 -0.01535 D52 -2.07940 -0.00305 0.00000 0.01149 0.01173 -2.06768 D53 0.92067 -0.00921 0.00000 -0.07059 -0.07050 0.85017 D54 -1.22919 -0.00824 0.00000 -0.07346 -0.07348 -1.30267 D55 2.96334 -0.00811 0.00000 -0.06064 -0.06071 2.90263 Item Value Threshold Converged? Maximum Force 0.012331 0.000450 NO RMS Force 0.003559 0.000300 NO Maximum Displacement 0.094579 0.001800 NO RMS Displacement 0.031358 0.001200 NO Predicted change in Energy=-7.358121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806425 1.182064 -0.239368 2 6 0 -0.600054 1.009421 -0.181322 3 1 0 1.488399 0.325691 -0.192967 4 1 0 -0.953349 -0.007503 -0.018622 5 6 0 1.060784 2.274061 -1.218552 6 8 0 2.047612 2.888732 -1.588417 7 6 0 -1.196368 1.929331 -1.180634 8 8 0 -2.331868 2.221178 -1.519115 9 8 0 -0.159784 2.644147 -1.816755 10 6 0 -1.385382 1.679597 1.775944 11 6 0 -0.728741 2.898871 1.773551 12 6 0 0.674342 2.926724 1.809190 13 6 0 1.372598 1.729388 1.804146 14 6 0 0.752056 0.472894 2.300790 15 6 0 -0.769486 0.447524 2.345018 16 1 0 -2.473839 1.638442 1.603140 17 1 0 -1.283717 3.833613 1.596408 18 1 0 1.204644 3.886356 1.710876 19 1 0 2.469968 1.718423 1.701623 20 1 0 1.191158 -0.449728 1.843230 21 1 0 -1.113429 0.316360 3.406307 22 1 0 -1.156445 -0.435486 1.756424 23 1 0 1.093780 0.365646 3.379216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418224 0.000000 3 H 1.095727 2.197558 0.000000 4 H 2.135557 1.088772 2.470536 0.000000 5 C 1.488609 2.330996 2.242950 3.271406 0.000000 6 O 2.504634 3.538624 2.971394 4.456254 1.220020 7 C 2.335717 1.483392 3.279501 2.271708 2.283641 8 O 3.544911 2.501445 4.466093 3.019737 3.406351 9 O 2.357837 2.353892 3.275429 3.300648 1.408757 10 C 3.018782 2.212863 3.737417 2.500685 3.912048 11 C 3.058759 2.721784 3.924813 3.421892 3.541958 12 C 2.694044 3.043398 3.381818 3.820990 3.121302 13 C 2.189992 2.889946 2.443815 3.427725 3.087167 14 C 2.637856 2.876968 2.604360 2.918709 3.965512 15 C 3.114819 2.593612 3.399155 2.414052 4.402858 16 H 3.789888 2.662901 4.544078 2.766069 4.567222 17 H 3.843108 3.406431 4.815808 4.179908 3.981568 18 H 3.357860 3.887686 4.047650 4.776006 3.346899 19 H 2.611993 3.670586 2.548068 4.202043 3.289674 20 H 2.673570 3.071867 2.199027 2.874190 4.100064 21 H 4.210253 3.689846 4.441212 3.443929 5.472578 22 H 3.233035 2.480360 3.372642 1.837173 4.594369 23 H 3.720654 3.995115 3.594135 3.984379 4.978213 6 7 8 9 10 6 O 0.000000 7 C 3.407366 0.000000 8 O 4.430607 1.220288 0.000000 9 O 2.232612 1.410716 2.232810 0.000000 10 C 4.956448 2.973121 3.470815 3.916623 0.000000 11 C 4.360168 3.144184 3.724370 3.644022 1.384851 12 C 3.664839 3.665160 4.540122 3.731366 2.408090 13 C 3.648179 3.943156 5.000899 4.036818 2.758573 14 C 4.758221 4.247103 5.211407 4.743413 2.510027 15 C 5.419174 3.848143 4.529725 4.745234 1.490361 16 H 5.673868 3.076678 3.179342 4.249938 1.102856 17 H 4.704643 3.368364 3.661290 3.785200 2.163875 18 H 3.548405 4.237409 5.070756 3.981071 3.403271 19 H 3.517438 4.668395 5.803753 4.489047 3.856262 20 H 4.863643 4.528130 5.554351 4.979216 3.343219 21 H 6.446436 4.862981 5.419659 5.797276 2.142535 22 H 5.701260 3.770976 4.378200 4.821315 2.127526 23 H 5.652710 5.336865 6.258731 5.810430 3.231593 11 12 13 14 15 11 C 0.000000 12 C 1.403812 0.000000 13 C 2.405047 1.386074 0.000000 14 C 2.890693 2.503796 1.486776 0.000000 15 C 2.517407 2.918593 2.554259 1.522396 0.000000 16 H 2.159418 3.407810 3.852758 3.500231 2.207597 17 H 1.101417 2.168345 3.395133 3.991861 3.505773 18 H 2.171873 1.100808 2.165507 3.493502 4.015581 19 H 3.410333 2.166987 1.102204 2.204896 3.538815 20 H 3.860568 3.415946 2.187005 1.119555 2.213815 21 H 3.079487 3.544137 3.277788 2.174098 1.123314 22 H 3.361720 3.828710 3.329416 2.182629 1.129551 23 H 3.509554 3.033156 2.101993 1.136344 2.132611 16 17 18 19 20 16 H 0.000000 17 H 2.497040 0.000000 18 H 4.312303 2.491551 0.000000 19 H 4.945435 4.309902 2.510192 0.000000 20 H 4.224961 4.953073 4.338125 2.521168 0.000000 21 H 2.617255 3.959267 4.581792 4.208618 2.888117 22 H 2.461747 4.273991 4.924950 4.218199 2.349251 23 H 4.183582 4.567022 3.897570 2.556994 1.741715 21 22 23 21 H 0.000000 22 H 1.813625 0.000000 23 H 2.207925 2.887695 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 0.328315 -0.731877 -0.903906 2 6 0 0.236612 0.682800 -0.863416 3 1 0 0.007191 -1.299093 -1.784679 4 1 0 -0.232363 1.159025 -1.722890 5 6 0 1.597298 -1.095635 -0.215924 6 8 0 2.128920 -2.142005 0.117148 7 6 0 1.481357 1.185004 -0.231868 8 8 0 1.908428 2.283003 0.086116 9 8 0 2.296566 0.084274 0.105690 10 6 0 -1.401795 1.317394 0.481826 11 6 0 -1.025356 0.509724 1.541909 12 6 0 -1.067968 -0.885721 1.394920 13 6 0 -1.447374 -1.423701 0.175154 14 6 0 -2.305215 -0.661588 -0.770253 15 6 0 -2.336176 0.848609 -0.580411 16 1 0 -1.237046 2.406715 0.532108 17 1 0 -0.557104 0.944824 2.438876 18 1 0 -0.680300 -1.531931 2.197357 19 1 0 -1.367164 -2.507044 -0.011361 20 1 0 -2.165584 -0.964689 -1.838915 21 1 0 -3.380683 1.175151 -0.327015 22 1 0 -2.049402 1.363109 -1.544225 23 1 0 -3.367049 -1.018295 -0.579082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2461202 0.8106027 0.6248359 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 418.2357780033 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= 12.898533 Diff= 0.856D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.022405 Diff=-0.129D+02 RMSDP= 0.522D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -0.920449 Diff=-0.898D+00 RMSDP= 0.253D-02. It= 4 PL= 0.469D-02 DiagD=F ESCF= -1.066846 Diff=-0.146D+00 RMSDP= 0.424D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= -1.026649 Diff= 0.402D-01 RMSDP= 0.258D-03. It= 6 PL= 0.911D-03 DiagD=F ESCF= -1.027846 Diff=-0.120D-02 RMSDP= 0.378D-03. It= 7 PL= 0.215D-03 DiagD=F ESCF= -1.029499 Diff=-0.165D-02 RMSDP= 0.795D-04. It= 8 PL= 0.186D-03 DiagD=F ESCF= -1.028859 Diff= 0.640D-03 RMSDP= 0.590D-04. 3-point extrapolation. It= 9 PL= 0.132D-03 DiagD=F ESCF= -1.028914 Diff=-0.545D-04 RMSDP= 0.142D-03. It= 10 PL= 0.507D-03 DiagD=F ESCF= -1.028942 Diff=-0.285D-04 RMSDP= 0.694D-04. It= 11 PL= 0.148D-03 DiagD=F ESCF= -1.028887 Diff= 0.556D-04 RMSDP= 0.520D-04. It= 12 PL= 0.113D-03 DiagD=F ESCF= -1.028929 Diff=-0.423D-04 RMSDP= 0.151D-03. It= 13 PL= 0.189D-04 DiagD=F ESCF= -1.029133 Diff=-0.204D-03 RMSDP= 0.221D-05. It= 14 PL= 0.129D-04 DiagD=F ESCF= -1.028983 Diff= 0.151D-03 RMSDP= 0.145D-05. It= 15 PL= 0.892D-05 DiagD=F ESCF= -1.028983 Diff=-0.345D-07 RMSDP= 0.165D-05. It= 16 PL= 0.351D-05 DiagD=F ESCF= -1.028983 Diff=-0.356D-07 RMSDP= 0.361D-06. It= 17 PL= 0.225D-05 DiagD=F ESCF= -1.028983 Diff= 0.122D-07 RMSDP= 0.260D-06. It= 18 PL= 0.146D-05 DiagD=F ESCF= -1.028983 Diff=-0.119D-08 RMSDP= 0.578D-06. It= 19 PL= 0.135D-06 DiagD=F ESCF= -1.028983 Diff=-0.348D-08 RMSDP= 0.381D-07. Energy= -0.037815154116 NIter= 20. Dipole moment= -2.327120 -0.130765 -0.803209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012797149 -0.003907012 -0.009282129 2 6 0.020084783 -0.005997137 -0.018012578 3 1 0.005420331 0.004970315 0.005539653 4 1 -0.014657865 0.000190608 -0.000283737 5 6 0.001699461 0.004034724 0.004591587 6 8 0.000186103 -0.001270680 -0.001300704 7 6 -0.002311562 0.007038389 0.007795228 8 8 0.000342390 -0.002351496 -0.001963003 9 8 -0.000426082 0.001297926 0.001233072 10 6 0.002977415 0.000157681 -0.004158876 11 6 -0.000763898 -0.002771399 0.000771784 12 6 0.001411203 -0.002038647 0.001457403 13 6 -0.005297608 -0.001800819 -0.009996590 14 6 0.004899723 -0.002720966 0.029049626 15 6 0.001453937 0.001620714 -0.005504667 16 1 0.000783918 -0.000138592 -0.000940414 17 1 -0.000261439 -0.000174785 0.001034203 18 1 0.000109293 -0.000174292 -0.000181553 19 1 -0.000591540 0.000416614 -0.000060088 20 1 -0.003448527 0.002080807 -0.009091826 21 1 -0.000278477 0.000717922 -0.000102888 22 1 0.000583966 -0.001653762 0.009000610 23 1 0.000881624 0.002473886 0.000405884 ------------------------------------------------------------------- Cartesian Forces: Max 0.029049626 RMS 0.006347075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011948779 RMS 0.003111063 Search for a saddle point. Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.21957 -0.00341 0.00110 0.00215 0.00487 Eigenvalues --- 0.01263 0.01334 0.02049 0.02160 0.02605 Eigenvalues --- 0.02806 0.03191 0.03452 0.04292 0.04641 Eigenvalues --- 0.05234 0.05506 0.05606 0.06350 0.06937 Eigenvalues --- 0.07882 0.07974 0.09738 0.10411 0.10912 Eigenvalues --- 0.11297 0.11528 0.11666 0.11864 0.13174 Eigenvalues --- 0.16047 0.16909 0.17248 0.18525 0.25256 Eigenvalues --- 0.29228 0.29413 0.29887 0.31317 0.32252 Eigenvalues --- 0.33018 0.33243 0.35166 0.35405 0.35736 Eigenvalues --- 0.36719 0.36824 0.38676 0.39878 0.41480 Eigenvalues --- 0.41789 0.45183 0.46542 0.53558 0.57680 Eigenvalues --- 0.66228 0.71531 0.87088 1.08132 1.19124 Eigenvalues --- 1.20661 1.40082 5.806231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26153 0.02280 -0.00642 0.00179 0.01889 R6 R7 R8 R9 R10 1 0.04175 0.00605 -0.00154 0.00465 -0.00567 R11 R12 R13 R14 R15 1 0.24104 0.04731 0.02304 -0.23661 -0.00354 R16 R17 R18 R19 R20 1 0.17381 0.00049 0.01909 0.00250 -0.02246 R21 R22 R23 R24 A1 1 0.00191 -0.00304 -0.00448 -0.05818 -0.02456 A2 A3 A4 A5 A6 1 -0.03389 -0.05656 -0.15108 -0.05000 0.03553 A7 A8 A9 A10 A11 1 -0.15720 -0.01905 0.02868 -0.00958 -0.02009 A12 A13 A14 A15 A16 1 0.02752 -0.00743 0.03119 0.00405 -0.06058 A17 A18 A19 A20 A21 1 -0.00052 -0.05401 -0.02109 0.06323 -0.04189 A22 A23 A24 A25 A26 1 0.05326 -0.01822 0.06997 -0.05889 -0.03196 A27 A28 A29 A30 A31 1 -0.07222 -0.01586 0.07761 0.04553 0.01082 A32 A33 A34 A35 A36 1 -0.03332 -0.03065 0.09041 -0.11514 0.00468 A37 A38 A39 D1 D2 1 0.01391 0.03936 -0.20242 0.02606 0.20345 D3 D4 D5 D6 D7 1 -0.14834 0.02905 0.02376 0.01551 -0.13266 D8 D9 D10 D11 D12 1 -0.14091 0.17985 -0.08190 -0.06587 -0.06558 D13 D14 D15 D16 D17 1 0.21825 0.21854 0.03361 -0.05283 -0.05924 D18 D19 D20 D21 D22 1 0.07528 0.07480 0.21640 0.13480 -0.02500 D23 D24 D25 D26 D27 1 -0.10660 -0.20361 -0.15347 -0.12205 0.03772 D28 D29 D30 D31 D32 1 0.08786 0.11928 -0.05220 -0.11050 0.03592 D33 D34 D35 D36 D37 1 -0.02238 -0.13794 -0.04891 -0.08479 0.00423 D38 D39 D40 D41 D42 1 0.13642 0.11294 0.10987 0.04592 0.02245 D43 D44 D45 D46 D47 1 0.01938 0.03075 -0.06762 -0.12650 0.08169 D48 D49 D50 D51 D52 1 -0.01668 -0.07557 0.09439 -0.00398 -0.06287 D53 D54 D55 1 -0.14420 -0.04089 -0.07731 RFO step: Lambda0=1.772169714D-04 Lambda=-1.84134267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03011889 RMS(Int)= 0.00068841 Iteration 2 RMS(Cart)= 0.00105253 RMS(Int)= 0.00033957 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00033957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68005 -0.00408 0.00000 -0.01097 -0.01082 2.66923 R2 2.07062 -0.00028 0.00000 -0.00233 -0.00233 2.06830 R3 2.81306 -0.00023 0.00000 0.00367 0.00368 2.81674 R4 2.05748 0.00922 0.00000 0.00726 0.00726 2.06474 R5 2.80320 0.00086 0.00000 0.00117 0.00126 2.80446 R6 3.47175 0.01195 0.00000 0.09447 0.09447 3.56623 R7 2.30550 -0.00010 0.00000 -0.00021 -0.00021 2.30529 R8 2.66217 -0.00115 0.00000 -0.00158 -0.00174 2.66043 R9 2.30601 -0.00034 0.00000 -0.00039 -0.00039 2.30562 R10 2.66587 -0.00050 0.00000 0.00149 0.00140 2.66727 R11 2.61699 -0.00377 0.00000 0.00039 0.00023 2.61722 R12 2.81637 -0.00233 0.00000 -0.00120 -0.00125 2.81513 R13 2.08410 -0.00062 0.00000 -0.00078 -0.00078 2.08332 R14 2.65282 -0.00092 0.00000 -0.00691 -0.00703 2.64580 R15 2.08138 -0.00018 0.00000 -0.00123 -0.00123 2.08015 R16 2.61930 -0.00290 0.00000 0.00262 0.00268 2.62198 R17 2.08023 -0.00008 0.00000 -0.00018 -0.00018 2.08004 R18 2.80960 -0.00114 0.00000 0.00754 0.00769 2.81729 R19 2.08286 -0.00059 0.00000 0.00009 0.00009 2.08296 R20 2.87691 -0.00145 0.00000 -0.00032 -0.00021 2.87671 R21 2.11565 0.00065 0.00000 0.00174 0.00174 2.11740 R22 2.14738 0.00042 0.00000 -0.01136 -0.01136 2.13602 R23 2.12276 -0.00010 0.00000 0.00109 0.00109 2.12385 R24 2.13454 0.00020 0.00000 -0.00887 -0.00887 2.12568 A1 2.11808 0.00362 0.00000 0.02833 0.02796 2.14603 A2 1.86051 0.00248 0.00000 0.00237 0.00243 1.86293 A3 2.08844 -0.00226 0.00000 -0.00182 -0.00234 2.08610 A4 2.02820 0.00910 0.00000 0.05409 0.05384 2.08204 A5 1.87088 -0.00227 0.00000 0.00037 0.00013 1.87101 A6 2.15249 -0.00136 0.00000 -0.01215 -0.01354 2.13896 A7 1.97995 -0.00309 0.00000 0.00174 0.00174 1.98169 A8 2.35635 0.00037 0.00000 -0.00201 -0.00203 2.35431 A9 1.90073 -0.00065 0.00000 -0.00086 -0.00082 1.89991 A10 2.02608 0.00028 0.00000 0.00290 0.00287 2.02896 A11 2.35921 -0.00083 0.00000 -0.00025 -0.00035 2.35886 A12 1.89929 0.00166 0.00000 0.00043 0.00059 1.89988 A13 2.02359 -0.00086 0.00000 0.00025 0.00015 2.02374 A14 1.88814 -0.00131 0.00000 -0.00136 -0.00143 1.88671 A15 2.13242 -0.00060 0.00000 -0.00776 -0.00806 2.12437 A16 2.09503 0.00029 0.00000 -0.00096 -0.00108 2.09395 A17 2.02288 0.00024 0.00000 0.00029 0.00020 2.02307 A18 2.08442 -0.00044 0.00000 -0.01274 -0.01334 2.07109 A19 2.10431 -0.00016 0.00000 0.00129 0.00145 2.10576 A20 2.08387 0.00046 0.00000 0.00885 0.00910 2.09297 A21 2.07861 -0.00010 0.00000 -0.00633 -0.00669 2.07193 A22 2.09038 -0.00002 0.00000 0.00426 0.00434 2.09472 A23 2.10603 0.00001 0.00000 -0.00018 -0.00003 2.10600 A24 2.11597 0.00085 0.00000 0.00977 0.00924 2.12520 A25 2.10655 -0.00069 0.00000 -0.01210 -0.01209 2.09446 A26 2.02440 -0.00043 0.00000 -0.00594 -0.00593 2.01847 A27 2.02743 -0.00306 0.00000 -0.03377 -0.03447 1.99295 A28 1.97821 -0.00129 0.00000 -0.02927 -0.02995 1.94825 A29 1.84550 0.00149 0.00000 0.03382 0.03417 1.87967 A30 1.97157 -0.00185 0.00000 0.00470 0.00305 1.97462 A31 1.84565 0.00366 0.00000 0.01643 0.01679 1.86245 A32 1.76414 0.00283 0.00000 0.02502 0.02514 1.78929 A33 1.96942 0.00212 0.00000 0.01389 0.01373 1.98315 A34 1.90789 0.00117 0.00000 -0.00399 -0.00378 1.90411 A35 1.88149 -0.00371 0.00000 -0.00340 -0.00354 1.87795 A36 1.91283 -0.00254 0.00000 -0.00447 -0.00449 1.90835 A37 1.91801 0.00164 0.00000 -0.00240 -0.00227 1.91573 A38 1.87145 0.00131 0.00000 -0.00026 -0.00031 1.87113 A39 1.85822 -0.00113 0.00000 -0.01229 -0.01229 1.84593 D1 0.07240 0.00087 0.00000 0.00743 0.00782 0.08021 D2 -2.41469 -0.00467 0.00000 -0.03576 -0.03646 -2.45115 D3 2.54802 0.00492 0.00000 0.04317 0.04424 2.59227 D4 0.06094 -0.00062 0.00000 -0.00001 -0.00004 0.06090 D5 3.03748 -0.00112 0.00000 0.01090 0.01092 3.04840 D6 -0.09631 -0.00059 0.00000 0.00670 0.00678 -0.08954 D7 -0.75654 0.00548 0.00000 0.05964 0.05959 -0.69695 D8 2.39284 0.00602 0.00000 0.05544 0.05545 2.44830 D9 1.57304 -0.00234 0.00000 -0.04344 -0.04373 1.52931 D10 -2.33842 0.00484 0.00000 0.01898 0.01927 -2.31915 D11 -3.09370 0.00205 0.00000 -0.01727 -0.01754 -3.11124 D12 -0.00649 0.00157 0.00000 -0.00675 -0.00680 -0.01329 D13 0.76036 -0.00882 0.00000 -0.09579 -0.09531 0.66506 D14 -2.43562 -0.00930 0.00000 -0.08527 -0.08456 -2.52018 D15 -0.09044 -0.00529 0.00000 0.06162 0.06162 -0.02883 D16 0.09270 0.00134 0.00000 -0.01125 -0.01134 0.08136 D17 -3.04275 0.00176 0.00000 -0.01454 -0.01459 -3.05734 D18 -0.05436 -0.00186 0.00000 0.01099 0.01108 -0.04328 D19 3.04461 -0.00225 0.00000 0.01921 0.01948 3.06409 D20 0.43669 0.00151 0.00000 0.05521 0.05493 0.49162 D21 -2.86163 0.00059 0.00000 0.03691 0.03656 -2.82507 D22 -2.98871 0.00124 0.00000 0.01962 0.01962 -2.96909 D23 -0.00384 0.00033 0.00000 0.00132 0.00125 -0.00259 D24 -0.47033 0.00026 0.00000 -0.03739 -0.03718 -0.50751 D25 1.66291 -0.00072 0.00000 -0.03654 -0.03632 1.62659 D26 -2.59152 -0.00059 0.00000 -0.04084 -0.04061 -2.63213 D27 2.94411 0.00050 0.00000 -0.00305 -0.00309 2.94102 D28 -1.20583 -0.00048 0.00000 -0.00220 -0.00224 -1.20806 D29 0.82292 -0.00034 0.00000 -0.00650 -0.00652 0.81640 D30 0.03461 -0.00100 0.00000 -0.01550 -0.01594 0.01867 D31 3.04018 -0.00182 0.00000 -0.03411 -0.03438 3.00581 D32 -2.95211 -0.00004 0.00000 0.00324 0.00297 -2.94914 D33 0.05347 -0.00087 0.00000 -0.01536 -0.01547 0.03800 D34 -0.43485 -0.00256 0.00000 -0.05271 -0.05274 -0.48759 D35 3.00430 -0.00143 0.00000 -0.01857 -0.01848 2.98582 D36 2.84402 -0.00173 0.00000 -0.03428 -0.03453 2.80949 D37 -0.00002 -0.00059 0.00000 -0.00014 -0.00026 -0.00028 D38 0.36147 0.00429 0.00000 0.06777 0.06739 0.42886 D39 2.68745 -0.00318 0.00000 0.00771 0.00860 2.69605 D40 -1.67903 0.00041 0.00000 0.04287 0.04305 -1.63598 D41 -3.06440 0.00314 0.00000 0.03399 0.03337 -3.03103 D42 -0.73842 -0.00432 0.00000 -0.02607 -0.02542 -0.76384 D43 1.17828 -0.00073 0.00000 0.00909 0.00903 1.18732 D44 0.07470 -0.00295 0.00000 -0.02227 -0.02185 0.05285 D45 -2.05577 -0.00407 0.00000 -0.02343 -0.02314 -2.07891 D46 2.17509 -0.00512 0.00000 -0.01904 -0.01878 2.15631 D47 -2.25429 0.00422 0.00000 0.05287 0.05311 -2.20118 D48 1.89843 0.00311 0.00000 0.05171 0.05182 1.95025 D49 -0.15389 0.00206 0.00000 0.05611 0.05618 -0.09772 D50 2.11512 -0.00028 0.00000 0.01229 0.01235 2.12747 D51 -0.01535 -0.00139 0.00000 0.01113 0.01106 -0.00429 D52 -2.06768 -0.00244 0.00000 0.01552 0.01542 -2.05225 D53 0.85017 -0.00621 0.00000 -0.02822 -0.02835 0.82182 D54 -1.30267 -0.00745 0.00000 -0.04165 -0.04157 -1.34424 D55 2.90263 -0.00607 0.00000 -0.03480 -0.03475 2.86787 Item Value Threshold Converged? Maximum Force 0.011949 0.000450 NO RMS Force 0.003111 0.000300 NO Maximum Displacement 0.106476 0.001800 NO RMS Displacement 0.029799 0.001200 NO Predicted change in Energy=-6.499249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818256 1.178084 -0.259696 2 6 0 -0.580898 0.993117 -0.202210 3 1 0 1.531078 0.349135 -0.208242 4 1 0 -0.980951 -0.008262 -0.026138 5 6 0 1.064238 2.300518 -1.209113 6 8 0 2.049246 2.924080 -1.568425 7 6 0 -1.188559 1.936398 -1.173495 8 8 0 -2.327166 2.217278 -1.510071 9 8 0 -0.160812 2.684566 -1.786840 10 6 0 -1.380706 1.670237 1.758616 11 6 0 -0.731877 2.893781 1.768841 12 6 0 0.667945 2.911502 1.790083 13 6 0 1.350139 1.703370 1.777333 14 6 0 0.752182 0.458441 2.338780 15 6 0 -0.769862 0.454735 2.365766 16 1 0 -2.467321 1.624498 1.578173 17 1 0 -1.290187 3.826516 1.595675 18 1 0 1.208503 3.862730 1.669550 19 1 0 2.444368 1.689624 1.645279 20 1 0 1.186345 -0.458830 1.863821 21 1 0 -1.123053 0.357300 3.428262 22 1 0 -1.158085 -0.438384 1.802800 23 1 0 1.096487 0.365312 3.411363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412498 0.000000 3 H 1.094495 2.207984 0.000000 4 H 2.167744 1.092613 2.543852 0.000000 5 C 1.490556 2.330155 2.242226 3.303437 0.000000 6 O 2.505316 3.537346 2.957860 4.489919 1.219908 7 C 2.331818 1.484057 3.293560 2.267429 2.282311 8 O 3.540769 2.501704 4.480041 2.994559 3.405749 9 O 2.358014 2.355530 3.287659 3.320244 1.407839 10 C 3.025101 2.223291 3.753975 2.482440 3.896463 11 C 3.075954 2.742327 3.937644 3.421380 3.527918 12 C 2.688666 3.034639 3.362145 3.813467 3.086345 13 C 2.169864 2.855162 2.410228 3.408250 3.058952 14 C 2.697097 2.918837 2.665698 2.968905 4.009760 15 C 3.152524 2.630601 3.454126 2.445430 4.421606 16 H 3.791051 2.669643 4.561252 2.729288 4.549492 17 H 3.860327 3.429815 4.827611 4.175096 3.967219 18 H 3.328905 3.865245 3.996937 4.759585 3.278417 19 H 2.556333 3.612557 2.463036 4.172440 3.228855 20 H 2.706345 3.082172 2.250576 2.910692 4.131808 21 H 4.247753 3.725389 4.502070 3.476594 5.483210 22 H 3.282192 2.530297 3.449068 1.887166 4.638095 23 H 3.770236 4.033071 3.645636 4.033821 5.009477 6 7 8 9 10 6 O 0.000000 7 C 3.408058 0.000000 8 O 4.433504 1.220084 0.000000 9 O 2.233703 1.411457 2.233394 0.000000 10 C 4.940232 2.950430 3.446644 3.884233 0.000000 11 C 4.344296 3.127696 3.708621 3.607320 1.384971 12 C 3.631491 3.630458 4.510393 3.678684 2.395558 13 C 3.629460 3.899573 4.959203 3.993626 2.731110 14 C 4.798750 4.276320 5.233502 4.775975 2.520764 15 C 5.433497 3.859663 4.533637 4.752602 1.489700 16 H 5.655914 3.050277 3.147742 4.215097 1.102444 17 H 4.688041 3.354278 3.648373 3.744455 2.164321 18 H 3.474535 4.188026 5.031745 3.899965 3.393960 19 H 3.465241 4.604839 5.744753 4.422252 3.826802 20 H 4.895814 4.539006 5.557829 5.002309 3.336727 21 H 6.451257 4.865595 5.412628 5.791318 2.139604 22 H 5.740931 3.807736 4.403908 4.861366 2.120800 23 H 5.679201 5.358233 6.274686 5.829327 3.251290 11 12 13 14 15 11 C 0.000000 12 C 1.400095 0.000000 13 C 2.398320 1.387492 0.000000 14 C 2.908288 2.515088 1.490847 0.000000 15 C 2.511316 2.904204 2.529772 1.522288 0.000000 16 H 2.158518 3.395759 3.823465 3.507622 2.206811 17 H 1.100768 2.170098 3.392944 4.008416 3.497526 18 H 2.171127 1.100712 2.166683 3.499326 4.001635 19 H 3.399087 2.160933 1.102254 2.204597 3.517858 20 H 3.863754 3.410764 2.170119 1.120478 2.216595 21 H 3.056212 3.523528 3.264070 2.171107 1.123893 22 H 3.359484 3.815269 3.298325 2.177312 1.124859 23 H 3.526180 3.048816 2.127156 1.130333 2.141151 16 17 18 19 20 16 H 0.000000 17 H 2.496965 0.000000 18 H 4.304616 2.500044 0.000000 19 H 4.912579 4.302984 2.500069 0.000000 20 H 4.215581 4.956743 4.325982 2.499247 0.000000 21 H 2.614513 3.927056 4.562594 4.204832 2.906349 22 H 2.453577 4.271970 4.911016 4.186991 2.345313 23 H 4.200817 4.579615 3.908759 2.586433 1.755611 21 22 23 21 H 0.000000 22 H 1.810101 0.000000 23 H 2.219619 2.883833 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 0.343933 -0.736997 -0.923360 2 6 0 0.235898 0.671045 -0.893408 3 1 0 0.021805 -1.340871 -1.777461 4 1 0 -0.254995 1.187265 -1.721867 5 6 0 1.606123 -1.085937 -0.211408 6 8 0 2.144379 -2.127201 0.126561 7 6 0 1.464400 1.191741 -0.243729 8 8 0 1.879490 2.297894 0.060789 9 8 0 2.283224 0.102180 0.123141 10 6 0 -1.393458 1.302654 0.481108 11 6 0 -1.007465 0.504588 1.545178 12 6 0 -1.028363 -0.886032 1.383914 13 6 0 -1.413211 -1.409181 0.157806 14 6 0 -2.346873 -0.680904 -0.748015 15 6 0 -2.366427 0.827236 -0.541884 16 1 0 -1.232655 2.392493 0.523266 17 1 0 -0.537177 0.946894 2.436741 18 1 0 -0.606980 -1.537337 2.164815 19 1 0 -1.297998 -2.486994 -0.042218 20 1 0 -2.198798 -0.977089 -1.818445 21 1 0 -3.401004 1.148632 -0.242730 22 1 0 -2.123408 1.346581 -1.509630 23 1 0 -3.392865 -1.051829 -0.533616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2514105 0.8116007 0.6258729 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 418.5194470372 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= 12.698262 Diff= 0.836D+01 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= -0.189600 Diff=-0.129D+02 RMSDP= 0.516D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.078292 Diff=-0.889D+00 RMSDP= 0.243D-02. It= 4 PL= 0.456D-02 DiagD=F ESCF= -1.217963 Diff=-0.140D+00 RMSDP= 0.292D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.177657 Diff= 0.403D-01 RMSDP= 0.127D-03. It= 6 PL= 0.908D-03 DiagD=F ESCF= -1.178059 Diff=-0.402D-03 RMSDP= 0.133D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= -1.178332 Diff=-0.273D-03 RMSDP= 0.141D-04. It= 8 PL= 0.766D-04 DiagD=F ESCF= -1.178201 Diff= 0.131D-03 RMSDP= 0.953D-05. It= 9 PL= 0.542D-04 DiagD=F ESCF= -1.178203 Diff=-0.162D-05 RMSDP= 0.181D-04. It= 10 PL= 0.793D-05 DiagD=F ESCF= -1.178206 Diff=-0.359D-05 RMSDP= 0.170D-05. It= 11 PL= 0.567D-05 DiagD=F ESCF= -1.178204 Diff= 0.207D-05 RMSDP= 0.122D-05. It= 12 PL= 0.409D-05 DiagD=F ESCF= -1.178204 Diff=-0.245D-07 RMSDP= 0.242D-05. It= 13 PL= 0.955D-06 DiagD=F ESCF= -1.178204 Diff=-0.601D-07 RMSDP= 0.276D-06. It= 14 PL= 0.818D-06 DiagD=F ESCF= -1.178204 Diff= 0.331D-07 RMSDP= 0.204D-06. 3-point extrapolation. It= 15 PL= 0.580D-06 DiagD=F ESCF= -1.178204 Diff=-0.577D-09 RMSDP= 0.438D-06. It= 16 PL= 0.211D-05 DiagD=F ESCF= -1.178204 Diff=-0.569D-09 RMSDP= 0.249D-06. It= 17 PL= 0.686D-06 DiagD=F ESCF= -1.178204 Diff= 0.101D-08 RMSDP= 0.185D-06. It= 18 PL= 0.505D-06 DiagD=F ESCF= -1.178204 Diff=-0.604D-09 RMSDP= 0.493D-06. It= 19 PL= 0.904D-07 DiagD=F ESCF= -1.178204 Diff=-0.221D-08 RMSDP= 0.221D-07. Energy= -0.043299062107 NIter= 20. Dipole moment= -2.311169 -0.154618 -0.797742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009648300 -0.004067596 -0.005362894 2 6 0.011381030 -0.007413020 -0.015196641 3 1 0.003888686 0.003027058 0.004537289 4 1 -0.009463828 0.002590079 -0.000484641 5 6 0.000782258 0.002964015 0.004247042 6 8 0.000209454 -0.001035952 -0.001158144 7 6 -0.001507557 0.005803963 0.006904611 8 8 -0.000054072 -0.001766092 -0.001831907 9 8 -0.000399884 0.001035157 0.001168762 10 6 0.001762207 0.000357270 -0.000841230 11 6 -0.002945302 -0.002468144 -0.001272545 12 6 0.003537008 -0.001830746 0.001304421 13 6 0.001473252 -0.001284983 -0.003643182 14 6 0.002205738 0.003365932 0.014841043 15 6 0.000774364 -0.000993110 -0.004286704 16 1 0.000551712 -0.000471689 -0.001377696 17 1 -0.000127959 0.000233802 0.000970800 18 1 0.000187136 -0.000082230 0.000109346 19 1 0.000407544 0.000435838 0.000822922 20 1 -0.004106850 0.000977163 -0.006387741 21 1 -0.000503842 0.000900130 -0.000150028 22 1 -0.000129004 -0.003547915 0.006365191 23 1 0.001726207 0.003271067 0.000721925 ------------------------------------------------------------------- Cartesian Forces: Max 0.015196641 RMS 0.004274544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010236583 RMS 0.002530032 Search for a saddle point. Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.21915 -0.00410 0.00002 0.00378 0.00547 Eigenvalues --- 0.01259 0.01416 0.01968 0.02327 0.02577 Eigenvalues --- 0.02886 0.03228 0.03569 0.04322 0.04636 Eigenvalues --- 0.05212 0.05514 0.05639 0.06293 0.06726 Eigenvalues --- 0.07805 0.08005 0.09670 0.10325 0.10856 Eigenvalues --- 0.11279 0.11518 0.11625 0.11832 0.13184 Eigenvalues --- 0.16312 0.16859 0.17191 0.18484 0.25172 Eigenvalues --- 0.29221 0.29415 0.29885 0.31314 0.32310 Eigenvalues --- 0.33017 0.33257 0.35165 0.35415 0.35731 Eigenvalues --- 0.36705 0.36829 0.38675 0.39883 0.41436 Eigenvalues --- 0.41790 0.45053 0.46501 0.53555 0.57769 Eigenvalues --- 0.66271 0.71231 0.87152 1.07990 1.19124 Eigenvalues --- 1.20654 1.40076 5.802011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26174 0.02309 -0.00680 0.00242 0.01802 R6 R7 R8 R9 R10 1 0.02450 0.00603 -0.00058 0.00464 -0.00510 R11 R12 R13 R14 R15 1 0.23997 0.04728 0.02300 -0.23663 -0.00345 R16 R17 R18 R19 R20 1 0.17382 0.00055 0.01848 0.00230 -0.02317 R21 R22 R23 R24 A1 1 0.00165 -0.00124 -0.00464 -0.05714 -0.02498 A2 A3 A4 A5 A6 1 -0.03439 -0.05350 -0.15555 -0.04881 0.04826 A7 A8 A9 A10 A11 1 -0.15633 -0.01841 0.02802 -0.00959 -0.01931 A12 A13 A14 A15 A16 1 0.02620 -0.00701 0.03138 0.00258 -0.06205 A17 A18 A19 A20 A21 1 -0.00313 -0.05560 -0.02072 0.06305 -0.04208 A22 A23 A24 A25 A26 1 0.05287 -0.01815 0.06746 -0.05771 -0.03117 A27 A28 A29 A30 A31 1 -0.07130 -0.00955 0.07435 0.04386 0.01032 A32 A33 A34 A35 A36 1 -0.03925 -0.03344 0.09218 -0.11668 0.00494 A37 A38 A39 D1 D2 1 0.01684 0.03957 -0.19935 0.02162 0.21463 D3 D4 D5 D6 D7 1 -0.16384 0.02917 0.02212 0.01344 -0.14375 D8 D9 D10 D11 D12 1 -0.15243 0.19135 -0.08362 -0.06006 -0.06366 D13 D14 D15 D16 D17 1 0.23012 0.22652 0.01902 -0.04978 -0.05659 D18 D19 D20 D21 D22 1 0.07230 0.06893 0.20624 0.12646 -0.02691 D23 D24 D25 D26 D27 1 -0.10669 -0.19678 -0.14549 -0.11370 0.03774 D28 D29 D30 D31 D32 1 0.08903 0.12082 -0.05237 -0.10769 0.03532 D33 D34 D35 D36 D37 1 -0.02000 -0.12899 -0.04623 -0.07977 0.00299 D38 D39 D40 D41 D42 1 0.12572 0.11533 0.10518 0.04053 0.03015 D43 D44 D45 D46 D47 1 0.01999 0.03651 -0.06308 -0.12368 0.07486 D48 D49 D50 D51 D52 1 -0.02474 -0.08534 0.09400 -0.00560 -0.06619 D53 D54 D55 1 -0.13659 -0.03020 -0.06826 RFO step: Lambda0=3.167495545D-04 Lambda=-1.39117856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04864105 RMS(Int)= 0.00125291 Iteration 2 RMS(Cart)= 0.00330638 RMS(Int)= 0.00021104 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00021102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66923 -0.00435 0.00000 0.00365 0.00381 2.67304 R2 2.06830 0.00045 0.00000 -0.00268 -0.00268 2.06561 R3 2.81674 -0.00037 0.00000 -0.00364 -0.00352 2.81322 R4 2.06474 0.00145 0.00000 -0.02237 -0.02237 2.04237 R5 2.80446 0.00020 0.00000 0.00442 0.00438 2.80884 R6 3.56623 0.00676 0.00000 0.15346 0.15346 3.71968 R7 2.30529 -0.00002 0.00000 0.00059 0.00059 2.30589 R8 2.66043 -0.00041 0.00000 0.00094 0.00087 2.66130 R9 2.30562 0.00015 0.00000 0.00032 0.00032 2.30594 R10 2.66727 -0.00044 0.00000 -0.00373 -0.00390 2.66336 R11 2.61722 -0.00059 0.00000 0.00864 0.00858 2.62579 R12 2.81513 -0.00145 0.00000 0.00056 0.00058 2.81571 R13 2.08332 -0.00030 0.00000 0.00191 0.00191 2.08522 R14 2.64580 0.00374 0.00000 0.00434 0.00431 2.65011 R15 2.08015 0.00011 0.00000 0.00014 0.00014 2.08029 R16 2.62198 -0.00274 0.00000 -0.00095 -0.00091 2.62107 R17 2.08004 0.00001 0.00000 0.00004 0.00004 2.08008 R18 2.81729 -0.00172 0.00000 -0.00220 -0.00220 2.81509 R19 2.08296 0.00030 0.00000 0.00036 0.00036 2.08332 R20 2.87671 0.00161 0.00000 0.00310 0.00312 2.87982 R21 2.11740 0.00032 0.00000 0.00154 0.00154 2.11893 R22 2.13602 0.00094 0.00000 -0.00158 -0.00158 2.13444 R23 2.12385 -0.00006 0.00000 0.00039 0.00039 2.12424 R24 2.12568 0.00403 0.00000 -0.00742 -0.00742 2.11826 A1 2.14603 0.00234 0.00000 0.03570 0.03504 2.18107 A2 1.86293 0.00108 0.00000 0.00091 0.00047 1.86340 A3 2.08610 -0.00069 0.00000 0.00603 0.00464 2.09073 A4 2.08204 0.00358 0.00000 -0.02074 -0.02113 2.06090 A5 1.87101 -0.00022 0.00000 -0.00297 -0.00278 1.86823 A6 2.13896 0.00100 0.00000 0.03631 0.03644 2.17540 A7 1.98169 -0.01024 0.00000 -0.05040 -0.05040 1.93129 A8 2.35431 0.00014 0.00000 0.00001 -0.00006 2.35425 A9 1.89991 -0.00025 0.00000 0.00238 0.00251 1.90242 A10 2.02896 0.00011 0.00000 -0.00239 -0.00246 2.02650 A11 2.35886 -0.00014 0.00000 -0.00363 -0.00360 2.35526 A12 1.89988 0.00032 0.00000 0.00179 0.00167 1.90155 A13 2.02374 -0.00018 0.00000 0.00223 0.00226 2.02600 A14 1.88671 -0.00095 0.00000 0.00012 -0.00007 1.88664 A15 2.12437 -0.00116 0.00000 -0.01505 -0.01553 2.10884 A16 2.09395 0.00061 0.00000 -0.00533 -0.00562 2.08833 A17 2.02307 0.00050 0.00000 0.00660 0.00616 2.02923 A18 2.07109 0.00165 0.00000 0.00180 0.00158 2.07267 A19 2.10576 -0.00069 0.00000 -0.00135 -0.00124 2.10452 A20 2.09297 -0.00085 0.00000 -0.00082 -0.00073 2.09223 A21 2.07193 -0.00031 0.00000 -0.00187 -0.00199 2.06994 A22 2.09472 0.00030 0.00000 0.00011 0.00017 2.09489 A23 2.10600 -0.00005 0.00000 0.00171 0.00176 2.10776 A24 2.12520 -0.00276 0.00000 -0.01444 -0.01461 2.11059 A25 2.09446 0.00129 0.00000 0.00430 0.00426 2.09872 A26 2.01847 0.00127 0.00000 0.00453 0.00453 2.02300 A27 1.99295 0.00374 0.00000 0.00994 0.00973 2.00269 A28 1.94825 -0.00156 0.00000 -0.01505 -0.01514 1.93311 A29 1.87967 -0.00240 0.00000 -0.01241 -0.01255 1.86711 A30 1.97462 -0.00456 0.00000 -0.02383 -0.02390 1.95072 A31 1.86245 0.00172 0.00000 0.01630 0.01643 1.87888 A32 1.78929 0.00327 0.00000 0.02957 0.02970 1.81899 A33 1.98315 -0.00179 0.00000 -0.00796 -0.00800 1.97515 A34 1.90411 0.00178 0.00000 -0.00227 -0.00222 1.90189 A35 1.87795 -0.00146 0.00000 0.01154 0.01148 1.88943 A36 1.90835 -0.00173 0.00000 0.00106 0.00097 1.90932 A37 1.91573 0.00403 0.00000 -0.00036 -0.00024 1.91549 A38 1.87113 -0.00077 0.00000 -0.00161 -0.00162 1.86952 A39 1.84593 -0.00089 0.00000 -0.01402 -0.01402 1.83191 D1 0.08021 0.00192 0.00000 -0.03486 -0.03550 0.04471 D2 -2.45115 -0.00434 0.00000 -0.06689 -0.06744 -2.51860 D3 2.59227 0.00556 0.00000 0.02762 0.02765 2.61992 D4 0.06090 -0.00070 0.00000 -0.00441 -0.00429 0.05662 D5 3.04840 -0.00062 0.00000 0.01622 0.01634 3.06473 D6 -0.08954 -0.00012 0.00000 0.01989 0.01978 -0.06976 D7 -0.69695 0.00414 0.00000 0.08899 0.08876 -0.60819 D8 2.44830 0.00465 0.00000 0.09266 0.09220 2.54050 D9 1.52931 -0.00394 0.00000 -0.02635 -0.02638 1.50293 D10 -2.31915 0.00309 0.00000 -0.00780 -0.00777 -2.32692 D11 -3.11124 0.00123 0.00000 -0.02462 -0.02452 -3.13575 D12 -0.01329 0.00128 0.00000 -0.01248 -0.01261 -0.02589 D13 0.66506 -0.00636 0.00000 -0.03272 -0.03292 0.63214 D14 -2.52018 -0.00632 0.00000 -0.02058 -0.02100 -2.54118 D15 -0.02883 -0.00481 0.00000 0.05116 0.05116 0.02233 D16 0.08136 0.00080 0.00000 -0.02779 -0.02775 0.05361 D17 -3.05734 0.00121 0.00000 -0.02490 -0.02504 -3.08238 D18 -0.04328 -0.00131 0.00000 0.02518 0.02521 -0.01807 D19 3.06409 -0.00128 0.00000 0.03454 0.03443 3.09852 D20 0.49162 0.00020 0.00000 0.04524 0.04520 0.53682 D21 -2.82507 0.00080 0.00000 0.04271 0.04262 -2.78245 D22 -2.96909 0.00010 0.00000 -0.00473 -0.00450 -2.97358 D23 -0.00259 0.00069 0.00000 -0.00726 -0.00707 -0.00967 D24 -0.50751 0.00099 0.00000 -0.03435 -0.03425 -0.54176 D25 1.62659 -0.00117 0.00000 -0.04011 -0.04005 1.58654 D26 -2.63213 -0.00193 0.00000 -0.03697 -0.03690 -2.66903 D27 2.94102 0.00105 0.00000 0.01558 0.01570 2.95673 D28 -1.20806 -0.00110 0.00000 0.00981 0.00991 -1.19815 D29 0.81640 -0.00186 0.00000 0.01296 0.01305 0.82946 D30 0.01867 0.00062 0.00000 -0.01539 -0.01537 0.00331 D31 3.00581 0.00016 0.00000 -0.01563 -0.01561 2.99019 D32 -2.94914 0.00002 0.00000 -0.01282 -0.01275 -2.96189 D33 0.03800 -0.00044 0.00000 -0.01306 -0.01300 0.02500 D34 -0.48759 -0.00087 0.00000 -0.01849 -0.01846 -0.50605 D35 2.98582 -0.00044 0.00000 0.00066 0.00070 2.98652 D36 2.80949 -0.00045 0.00000 -0.01809 -0.01806 2.79143 D37 -0.00028 -0.00001 0.00000 0.00105 0.00110 0.00082 D38 0.42886 0.00194 0.00000 0.02621 0.02621 0.45506 D39 2.69605 -0.00260 0.00000 -0.01240 -0.01235 2.68370 D40 -1.63598 -0.00083 0.00000 0.00827 0.00836 -1.62762 D41 -3.03103 0.00157 0.00000 0.00800 0.00799 -3.02304 D42 -0.76384 -0.00298 0.00000 -0.03061 -0.03057 -0.79441 D43 1.18732 -0.00121 0.00000 -0.00994 -0.00986 1.17746 D44 0.05285 -0.00148 0.00000 0.00111 0.00122 0.05407 D45 -2.07891 -0.00127 0.00000 0.00874 0.00884 -2.07007 D46 2.15631 -0.00166 0.00000 0.01028 0.01037 2.16668 D47 -2.20118 0.00155 0.00000 0.03559 0.03557 -2.16561 D48 1.95025 0.00176 0.00000 0.04323 0.04318 1.99343 D49 -0.09772 0.00137 0.00000 0.04476 0.04471 -0.05301 D50 2.12747 -0.00109 0.00000 0.00258 0.00271 2.13018 D51 -0.00429 -0.00088 0.00000 0.01022 0.01032 0.00604 D52 -2.05225 -0.00128 0.00000 0.01176 0.01185 -2.04040 D53 0.82182 -0.00696 0.00000 -0.04912 -0.04914 0.77269 D54 -1.34424 -0.00633 0.00000 -0.04656 -0.04658 -1.39081 D55 2.86787 -0.00602 0.00000 -0.04670 -0.04667 2.82120 Item Value Threshold Converged? Maximum Force 0.010237 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.186263 0.001800 NO RMS Displacement 0.049098 0.001200 NO Predicted change in Energy=-4.360269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791877 1.110549 -0.267786 2 6 0 -0.613978 0.960932 -0.222705 3 1 0 1.511424 0.289889 -0.207942 4 1 0 -1.015565 -0.032148 -0.079189 5 6 0 1.071547 2.276559 -1.150061 6 8 0 2.076633 2.883306 -1.482632 7 6 0 -1.190178 1.981307 -1.137109 8 8 0 -2.319731 2.299103 -1.471968 9 8 0 -0.142290 2.745853 -1.688274 10 6 0 -1.377882 1.642097 1.716154 11 6 0 -0.742561 2.877647 1.739030 12 6 0 0.659199 2.915233 1.756963 13 6 0 1.355700 1.715823 1.747104 14 6 0 0.766037 0.483140 2.340352 15 6 0 -0.757406 0.452337 2.363924 16 1 0 -2.466241 1.591022 1.541584 17 1 0 -1.313920 3.804305 1.575592 18 1 0 1.186192 3.873419 1.631379 19 1 0 2.450000 1.710174 1.613445 20 1 0 1.193069 -0.434068 1.856960 21 1 0 -1.113077 0.388752 3.428372 22 1 0 -1.125873 -0.466176 1.837563 23 1 0 1.126330 0.426692 3.409355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414513 0.000000 3 H 1.093075 2.228867 0.000000 4 H 2.146665 1.080776 2.550678 0.000000 5 C 1.488692 2.330635 2.242306 3.291342 0.000000 6 O 2.503820 3.538690 2.944505 4.475625 1.220222 7 C 2.332912 1.486373 3.320075 2.281158 2.280952 8 O 3.541866 2.502190 4.506934 3.012543 3.406597 9 O 2.358955 2.357186 3.310273 3.327019 1.408301 10 C 2.987710 2.192420 3.725412 2.481455 3.823275 11 C 3.082928 2.745676 3.945584 3.441999 3.463978 12 C 2.715529 3.059308 3.388151 3.855301 3.004784 13 C 2.178081 2.886112 2.424818 3.466071 2.964579 14 C 2.682666 2.949914 2.662095 3.048575 3.936073 15 C 3.124006 2.640054 3.433434 2.504030 4.361300 16 H 3.757659 2.634503 4.536034 2.714046 4.497873 17 H 3.884423 3.436359 4.849193 4.188756 3.931112 18 H 3.375760 3.893690 4.041108 4.798669 3.209285 19 H 2.578363 3.649764 2.493107 4.232120 3.139727 20 H 2.657319 3.088115 2.211172 2.964503 4.050240 21 H 4.220358 3.729189 4.485594 3.534069 5.412803 22 H 3.255199 2.558002 3.422142 1.968371 4.612715 23 H 3.755114 4.062751 3.640308 4.119245 4.920699 6 7 8 9 10 6 O 0.000000 7 C 3.406617 0.000000 8 O 4.435022 1.220253 0.000000 9 O 2.232667 1.409391 2.233299 0.000000 10 C 4.868932 2.879479 3.388637 3.786171 0.000000 11 C 4.281004 3.045646 3.623905 3.481969 1.389511 12 C 3.536258 3.559223 4.436174 3.541290 2.402549 13 C 3.509124 3.856249 4.920512 3.886741 2.734751 14 C 4.700390 4.261926 5.230055 4.709008 2.515789 15 C 5.360725 3.844771 4.534917 4.696689 1.490008 16 H 5.608350 2.992667 3.099088 4.143232 1.103453 17 H 4.657985 3.270684 3.544702 3.625721 2.167716 18 H 3.386779 4.109956 4.939709 3.749181 3.400067 19 H 3.331867 4.570553 5.711125 4.323650 3.829865 20 H 4.789419 4.525301 5.558035 4.946086 3.307579 21 H 6.365140 4.835885 5.396183 5.716504 2.138384 22 H 5.700769 3.852658 4.474937 4.869917 2.126749 23 H 5.556038 5.334169 6.261675 5.742275 3.258100 11 12 13 14 15 11 C 0.000000 12 C 1.402378 0.000000 13 C 2.398457 1.387009 0.000000 14 C 2.893288 2.503364 1.489682 0.000000 15 C 2.504563 2.905344 2.538125 1.523937 0.000000 16 H 2.159968 3.401220 3.829497 3.508996 2.212004 17 H 1.100845 2.171760 3.393824 3.992645 3.488103 18 H 2.173301 1.100732 2.167335 3.489006 4.002248 19 H 3.401648 2.163270 1.102447 2.206748 3.526021 20 H 3.837711 3.393057 2.158831 1.121292 2.201609 21 H 3.030800 3.509654 3.268430 2.173422 1.124097 22 H 3.367163 3.824514 3.305678 2.175620 1.120933 23 H 3.505698 3.023483 2.116022 1.129497 2.154540 16 17 18 19 20 16 H 0.000000 17 H 2.495520 0.000000 18 H 4.307860 2.501689 0.000000 19 H 4.918210 4.307425 2.505426 0.000000 20 H 4.194163 4.932339 4.313395 2.497388 0.000000 21 H 2.614665 3.890904 4.545186 4.211369 2.909412 22 H 2.473106 4.282639 4.921406 4.192087 2.319245 23 H 4.213169 4.552557 3.878751 2.573853 1.776314 21 22 23 21 H 0.000000 22 H 1.806029 0.000000 23 H 2.239809 2.887934 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 0.317362 -0.720089 -0.985461 2 6 0 0.244855 0.692122 -0.950113 3 1 0 -0.030053 -1.344678 -1.812507 4 1 0 -0.223371 1.198484 -1.782241 5 6 0 1.540699 -1.106295 -0.230152 6 8 0 2.045550 -2.164312 0.108477 7 6 0 1.461391 1.173232 -0.244509 8 8 0 1.901511 2.268168 0.066019 9 8 0 2.224935 0.060494 0.161937 10 6 0 -1.332881 1.326672 0.433651 11 6 0 -0.941642 0.556878 1.522268 12 6 0 -0.966571 -0.840310 1.404343 13 6 0 -1.377571 -1.397944 0.202711 14 6 0 -2.347473 -0.689146 -0.678226 15 6 0 -2.357410 0.827136 -0.525999 16 1 0 -1.170050 2.417923 0.449980 17 1 0 -0.462871 1.024983 2.396062 18 1 0 -0.528991 -1.467800 2.195792 19 1 0 -1.270238 -2.481094 0.027625 20 1 0 -2.213046 -0.998847 -1.747483 21 1 0 -3.374072 1.161109 -0.181826 22 1 0 -2.171179 1.308917 -1.520833 23 1 0 -3.376662 -1.067339 -0.407111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467762 0.8363631 0.6406776 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 420.4403659769 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= 12.713600 Diff= 0.838D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.259303 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.159785 Diff=-0.900D+00 RMSDP= 0.249D-02. It= 4 PL= 0.518D-02 DiagD=F ESCF= -1.304168 Diff=-0.144D+00 RMSDP= 0.317D-03. It= 5 PL= 0.198D-02 DiagD=F ESCF= -1.262876 Diff= 0.413D-01 RMSDP= 0.150D-03. It= 6 PL= 0.127D-02 DiagD=F ESCF= -1.263411 Diff=-0.534D-03 RMSDP= 0.180D-03. It= 7 PL= 0.281D-03 DiagD=F ESCF= -1.263886 Diff=-0.476D-03 RMSDP= 0.199D-04. It= 8 PL= 0.174D-03 DiagD=F ESCF= -1.263647 Diff= 0.239D-03 RMSDP= 0.133D-04. It= 9 PL= 0.119D-03 DiagD=F ESCF= -1.263651 Diff=-0.354D-05 RMSDP= 0.262D-04. It= 10 PL= 0.158D-04 DiagD=F ESCF= -1.263659 Diff=-0.824D-05 RMSDP= 0.154D-05. It= 11 PL= 0.832D-05 DiagD=F ESCF= -1.263654 Diff= 0.520D-05 RMSDP= 0.102D-05. It= 12 PL= 0.601D-05 DiagD=F ESCF= -1.263654 Diff=-0.197D-07 RMSDP= 0.174D-05. It= 13 PL= 0.145D-05 DiagD=F ESCF= -1.263654 Diff=-0.350D-07 RMSDP= 0.258D-06. It= 14 PL= 0.916D-06 DiagD=F ESCF= -1.263654 Diff= 0.174D-07 RMSDP= 0.190D-06. 3-point extrapolation. It= 15 PL= 0.655D-06 DiagD=F ESCF= -1.263654 Diff=-0.662D-09 RMSDP= 0.419D-06. It= 16 PL= 0.239D-05 DiagD=F ESCF= -1.263654 Diff=-0.344D-09 RMSDP= 0.230D-06. It= 17 PL= 0.789D-06 DiagD=F ESCF= -1.263654 Diff= 0.719D-09 RMSDP= 0.170D-06. It= 18 PL= 0.569D-06 DiagD=F ESCF= -1.263654 Diff=-0.455D-09 RMSDP= 0.421D-06. It= 19 PL= 0.739D-07 DiagD=F ESCF= -1.263654 Diff=-0.178D-08 RMSDP= 0.265D-07. Energy= -0.046439343148 NIter= 20. Dipole moment= -2.280100 -0.106440 -0.791716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006472637 0.003396392 -0.002999383 2 6 0.017295425 0.000924859 -0.011858744 3 1 0.001668751 0.001481143 0.003353094 4 1 -0.014900012 -0.004283549 0.000799240 5 6 0.001271444 0.002117342 0.002355170 6 8 0.000340306 -0.000704959 -0.001143070 7 6 -0.002075899 0.001640947 0.005689359 8 8 -0.000032507 -0.001117088 -0.001286478 9 8 -0.000397125 0.000654920 0.000690423 10 6 0.001909426 0.001695836 0.000609373 11 6 0.000993934 -0.002361131 -0.002188535 12 6 -0.002349790 0.000060646 0.000516457 13 6 -0.000512141 -0.002771822 -0.003780364 14 6 0.002366806 0.000419883 0.012092504 15 6 0.002958383 0.001292586 -0.002988897 16 1 0.001259117 -0.000872275 -0.001504466 17 1 -0.000018666 0.000068792 0.000676133 18 1 0.000005930 -0.000033172 0.000149680 19 1 -0.000164581 0.000248998 0.000048677 20 1 -0.002672440 0.000178879 -0.003251934 21 1 -0.000285216 0.000872768 -0.000125282 22 1 -0.000624660 -0.004103803 0.003822315 23 1 0.000436152 0.001193807 0.000324732 ------------------------------------------------------------------- Cartesian Forces: Max 0.017295425 RMS 0.003978496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012712365 RMS 0.002761145 Search for a saddle point. Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.21919 -0.00569 0.00129 0.00337 0.00800 Eigenvalues --- 0.01253 0.01357 0.02090 0.02320 0.02753 Eigenvalues --- 0.02874 0.03206 0.03546 0.04310 0.04641 Eigenvalues --- 0.05274 0.05532 0.05721 0.06333 0.06744 Eigenvalues --- 0.07959 0.08063 0.09630 0.10226 0.10780 Eigenvalues --- 0.11264 0.11450 0.11613 0.11837 0.13184 Eigenvalues --- 0.16308 0.16864 0.17176 0.18482 0.25154 Eigenvalues --- 0.29208 0.29414 0.29887 0.31310 0.32337 Eigenvalues --- 0.33045 0.33274 0.35169 0.35416 0.35746 Eigenvalues --- 0.36704 0.36874 0.38735 0.40099 0.41419 Eigenvalues --- 0.41801 0.44943 0.46616 0.53565 0.57867 Eigenvalues --- 0.66281 0.71080 0.87200 1.07930 1.19126 Eigenvalues --- 1.20654 1.40207 5.804771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26044 0.02268 -0.00719 0.00271 0.01789 R6 R7 R8 R9 R10 1 0.03913 0.00607 0.00015 0.00467 -0.00458 R11 R12 R13 R14 R15 1 0.24002 0.04755 0.02298 -0.23704 -0.00353 R16 R17 R18 R19 R20 1 0.17423 0.00056 0.01877 0.00227 -0.02332 R21 R22 R23 R24 A1 1 0.00179 -0.00184 -0.00455 -0.05792 -0.01655 A2 A3 A4 A5 A6 1 -0.03349 -0.04561 -0.14755 -0.04881 0.04859 A7 A8 A9 A10 A11 1 -0.15846 -0.01777 0.02680 -0.00898 -0.01907 A12 A13 A14 A15 A16 1 0.02531 -0.00626 0.03104 -0.00264 -0.06491 A17 A18 A19 A20 A21 1 -0.00716 -0.05801 -0.01969 0.06408 -0.04340 A22 A23 A24 A25 A26 1 0.05353 -0.01763 0.06535 -0.05796 -0.03102 A27 A28 A29 A30 A31 1 -0.07464 -0.01117 0.07550 0.04145 0.01212 A32 A33 A34 A35 A36 1 -0.03668 -0.03354 0.09201 -0.11592 0.00479 A37 A38 A39 D1 D2 1 0.01725 0.03912 -0.20132 0.02157 0.20878 D3 D4 D5 D6 D7 1 -0.15945 0.02776 0.02409 0.01595 -0.13467 D8 D9 D10 D11 D12 1 -0.14281 0.18995 -0.08585 -0.06307 -0.06380 D13 D14 D15 D16 D17 1 0.22568 0.22495 0.02493 -0.05349 -0.05984 D18 D19 D20 D21 D22 1 0.07475 0.07378 0.21075 0.13007 -0.02444 D23 D24 D25 D26 D27 1 -0.10512 -0.19933 -0.14961 -0.11706 0.04003 D28 D29 D30 D31 D32 1 0.08974 0.12230 -0.05375 -0.10980 0.03497 D33 D34 D35 D36 D37 1 -0.02108 -0.13180 -0.04673 -0.08183 0.00324 D38 D39 D40 D41 D42 1 0.12994 0.11511 0.10728 0.04211 0.02729 D43 D44 D45 D46 D47 1 0.01946 0.03669 -0.06196 -0.12216 0.07920 D48 D49 D50 D51 D52 1 -0.01945 -0.07965 0.09439 -0.00426 -0.06446 D53 D54 D55 1 -0.14171 -0.03521 -0.07298 RFO step: Lambda0=4.814673537D-05 Lambda=-1.23300488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03856766 RMS(Int)= 0.00095576 Iteration 2 RMS(Cart)= 0.00454783 RMS(Int)= 0.00028404 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.00028402 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67304 -0.00248 0.00000 -0.00905 -0.00902 2.66402 R2 2.06561 0.00017 0.00000 -0.00089 -0.00089 2.06472 R3 2.81322 0.00017 0.00000 0.00158 0.00157 2.81479 R4 2.04237 0.01271 0.00000 0.01695 0.01695 2.05932 R5 2.80884 -0.00081 0.00000 -0.00097 -0.00092 2.80792 R6 3.71968 0.00501 0.00000 0.06610 0.06610 3.78579 R7 2.30589 0.00024 0.00000 -0.00005 -0.00005 2.30583 R8 2.66130 -0.00037 0.00000 0.00231 0.00225 2.66356 R9 2.30594 0.00009 0.00000 0.00010 0.00010 2.30604 R10 2.66336 0.00006 0.00000 0.00032 0.00031 2.66368 R11 2.62579 -0.00250 0.00000 0.00311 0.00310 2.62890 R12 2.81571 -0.00155 0.00000 0.00267 0.00265 2.81835 R13 2.08522 -0.00096 0.00000 -0.00113 -0.00113 2.08410 R14 2.65011 -0.00177 0.00000 -0.00174 -0.00177 2.64834 R15 2.08029 -0.00003 0.00000 -0.00080 -0.00080 2.07949 R16 2.62107 0.00039 0.00000 0.00355 0.00353 2.62460 R17 2.08008 -0.00004 0.00000 -0.00010 -0.00010 2.07999 R18 2.81509 -0.00093 0.00000 0.00094 0.00099 2.81608 R19 2.08332 -0.00017 0.00000 -0.00025 -0.00025 2.08307 R20 2.87982 -0.00121 0.00000 0.00022 0.00024 2.88007 R21 2.11893 0.00024 0.00000 0.00092 0.00092 2.11986 R22 2.13444 0.00039 0.00000 -0.00452 -0.00452 2.12992 R23 2.12424 -0.00008 0.00000 0.00050 0.00050 2.12474 R24 2.11826 0.00156 0.00000 -0.00147 -0.00147 2.11679 A1 2.18107 0.00032 0.00000 0.00227 0.00212 2.18319 A2 1.86340 0.00166 0.00000 -0.00044 -0.00048 1.86292 A3 2.09073 -0.00100 0.00000 0.00512 0.00539 2.09612 A4 2.06090 0.00967 0.00000 0.06865 0.06923 2.13013 A5 1.86823 -0.00105 0.00000 0.00499 0.00487 1.87310 A6 2.17540 -0.00551 0.00000 -0.04682 -0.04800 2.12739 A7 1.93129 -0.00387 0.00000 0.02795 0.02795 1.95925 A8 2.35425 0.00054 0.00000 -0.00116 -0.00111 2.35314 A9 1.90242 -0.00101 0.00000 -0.00027 -0.00041 1.90200 A10 2.02650 0.00047 0.00000 0.00149 0.00153 2.02803 A11 2.35526 -0.00051 0.00000 0.00054 0.00053 2.35579 A12 1.90155 0.00099 0.00000 -0.00267 -0.00271 1.89884 A13 2.02600 -0.00049 0.00000 0.00241 0.00241 2.02842 A14 1.88664 -0.00056 0.00000 0.00021 0.00002 1.88665 A15 2.10884 0.00014 0.00000 -0.01119 -0.01166 2.09719 A16 2.08833 0.00054 0.00000 0.00091 0.00071 2.08904 A17 2.02923 -0.00040 0.00000 -0.00252 -0.00263 2.02660 A18 2.07267 -0.00003 0.00000 -0.00914 -0.00941 2.06326 A19 2.10452 0.00009 0.00000 0.00390 0.00401 2.10854 A20 2.09223 -0.00003 0.00000 0.00455 0.00470 2.09694 A21 2.06994 0.00007 0.00000 -0.00237 -0.00266 2.06728 A22 2.09489 -0.00012 0.00000 0.00204 0.00215 2.09704 A23 2.10776 -0.00002 0.00000 -0.00121 -0.00108 2.10668 A24 2.11059 -0.00036 0.00000 -0.00511 -0.00541 2.10518 A25 2.09872 0.00019 0.00000 -0.00192 -0.00185 2.09687 A26 2.02300 0.00013 0.00000 0.00108 0.00112 2.02412 A27 2.00269 -0.00103 0.00000 -0.01109 -0.01138 1.99130 A28 1.93311 -0.00026 0.00000 -0.00386 -0.00403 1.92909 A29 1.86711 0.00096 0.00000 0.00950 0.00960 1.87672 A30 1.95072 -0.00183 0.00000 -0.01079 -0.01085 1.93987 A31 1.87888 0.00127 0.00000 0.00674 0.00683 1.88571 A32 1.81899 0.00135 0.00000 0.01351 0.01352 1.83251 A33 1.97515 0.00088 0.00000 0.00073 0.00051 1.97566 A34 1.90189 0.00130 0.00000 -0.00785 -0.00781 1.89409 A35 1.88943 -0.00257 0.00000 0.01267 0.01276 1.90219 A36 1.90932 -0.00182 0.00000 -0.00082 -0.00077 1.90855 A37 1.91549 0.00073 0.00000 -0.00605 -0.00602 1.90947 A38 1.86952 0.00154 0.00000 0.00146 0.00144 1.87095 A39 1.83191 -0.00970 0.00000 -0.02474 -0.02474 1.80717 D1 0.04471 -0.00059 0.00000 -0.00472 -0.00363 0.04108 D2 -2.51860 -0.00256 0.00000 -0.02300 -0.02355 -2.54214 D3 2.61992 0.00083 0.00000 0.00884 0.01030 2.63022 D4 0.05662 -0.00114 0.00000 -0.00944 -0.00962 0.04700 D5 3.06473 0.00043 0.00000 0.03842 0.03833 3.10306 D6 -0.06976 0.00030 0.00000 0.02595 0.02615 -0.04361 D7 -0.60819 0.00221 0.00000 0.05016 0.05029 -0.55791 D8 2.54050 0.00209 0.00000 0.03769 0.03811 2.57861 D9 1.50293 -0.00391 0.00000 -0.06177 -0.06139 1.44154 D10 -2.32692 0.00144 0.00000 -0.01087 -0.01126 -2.33818 D11 -3.13575 0.00220 0.00000 -0.02159 -0.02200 3.12543 D12 -0.02589 0.00162 0.00000 -0.00986 -0.00979 -0.03568 D13 0.63214 -0.00646 0.00000 -0.09176 -0.09100 0.54114 D14 -2.54118 -0.00705 0.00000 -0.08002 -0.07879 -2.61998 D15 0.02233 -0.01023 0.00000 0.10742 0.10742 0.12976 D16 0.05361 0.00062 0.00000 -0.03214 -0.03231 0.02130 D17 -3.08238 0.00052 0.00000 -0.04197 -0.04193 -3.12431 D18 -0.01807 -0.00141 0.00000 0.02607 0.02612 0.00805 D19 3.09852 -0.00187 0.00000 0.03530 0.03573 3.13425 D20 0.53682 -0.00009 0.00000 0.04850 0.04836 0.58518 D21 -2.78245 0.00004 0.00000 0.04456 0.04445 -2.73801 D22 -2.97358 0.00066 0.00000 0.00797 0.00788 -2.96571 D23 -0.00967 0.00080 0.00000 0.00404 0.00396 -0.00571 D24 -0.54176 0.00042 0.00000 -0.04092 -0.04087 -0.58264 D25 1.58654 -0.00039 0.00000 -0.04712 -0.04708 1.53946 D26 -2.66903 0.00074 0.00000 -0.04270 -0.04267 -2.71170 D27 2.95673 -0.00050 0.00000 -0.00248 -0.00255 2.95418 D28 -1.19815 -0.00131 0.00000 -0.00868 -0.00876 -1.20691 D29 0.82946 -0.00018 0.00000 -0.00426 -0.00434 0.82512 D30 0.00331 0.00019 0.00000 -0.01101 -0.01111 -0.00780 D31 2.99019 -0.00027 0.00000 -0.02229 -0.02235 2.96785 D32 -2.96189 0.00005 0.00000 -0.00705 -0.00716 -2.96905 D33 0.02500 -0.00042 0.00000 -0.01833 -0.01840 0.00660 D34 -0.50605 -0.00101 0.00000 -0.03659 -0.03658 -0.54263 D35 2.98652 -0.00091 0.00000 -0.01697 -0.01696 2.96956 D36 2.79143 -0.00053 0.00000 -0.02552 -0.02557 2.76586 D37 0.00082 -0.00043 0.00000 -0.00590 -0.00596 -0.00514 D38 0.45506 0.00130 0.00000 0.04096 0.04091 0.49597 D39 2.68370 -0.00233 0.00000 0.01342 0.01341 2.69711 D40 -1.62762 -0.00034 0.00000 0.03258 0.03260 -1.59502 D41 -3.02304 0.00122 0.00000 0.02164 0.02157 -3.00147 D42 -0.79441 -0.00240 0.00000 -0.00590 -0.00593 -0.80034 D43 1.17746 -0.00042 0.00000 0.01325 0.01326 1.19072 D44 0.05407 -0.00126 0.00000 -0.00317 -0.00313 0.05094 D45 -2.07007 -0.00220 0.00000 0.00699 0.00706 -2.06301 D46 2.16668 -0.00343 0.00000 0.00922 0.00925 2.17593 D47 -2.16561 0.00160 0.00000 0.02113 0.02107 -2.14454 D48 1.99343 0.00065 0.00000 0.03130 0.03127 2.02470 D49 -0.05301 -0.00057 0.00000 0.03352 0.03345 -0.01955 D50 2.13018 0.00021 0.00000 0.00671 0.00669 2.13687 D51 0.00604 -0.00074 0.00000 0.01688 0.01688 0.02292 D52 -2.04040 -0.00196 0.00000 0.01910 0.01907 -2.02133 D53 0.77269 -0.00693 0.00000 -0.06280 -0.06290 0.70978 D54 -1.39081 -0.00681 0.00000 -0.06813 -0.06804 -1.45885 D55 2.82120 -0.00592 0.00000 -0.06468 -0.06467 2.75654 Item Value Threshold Converged? Maximum Force 0.012712 0.000450 NO RMS Force 0.002761 0.000300 NO Maximum Displacement 0.225569 0.001800 NO RMS Displacement 0.042154 0.001200 NO Predicted change in Energy=-3.438611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807324 1.129467 -0.318161 2 6 0 -0.591872 0.970893 -0.251357 3 1 0 1.535562 0.318263 -0.244658 4 1 0 -1.056260 0.000103 -0.079718 5 6 0 1.065385 2.285402 -1.221429 6 8 0 2.064560 2.873355 -1.601998 7 6 0 -1.195330 1.980143 -1.159711 8 8 0 -2.333138 2.272321 -1.490118 9 8 0 -0.164054 2.759431 -1.721878 10 6 0 -1.361749 1.633359 1.697449 11 6 0 -0.736034 2.873859 1.767786 12 6 0 0.664449 2.908324 1.806485 13 6 0 1.356765 1.704540 1.782292 14 6 0 0.765781 0.476854 2.385809 15 6 0 -0.758014 0.450084 2.375434 16 1 0 -2.445110 1.578449 1.498433 17 1 0 -1.307867 3.802648 1.621905 18 1 0 1.197149 3.865306 1.697329 19 1 0 2.450847 1.697836 1.647983 20 1 0 1.189972 -0.442373 1.902615 21 1 0 -1.137203 0.412503 3.433259 22 1 0 -1.110381 -0.482117 1.863977 23 1 0 1.108523 0.427095 3.458383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409738 0.000000 3 H 1.092604 2.225297 0.000000 4 H 2.192091 1.089747 2.616480 0.000000 5 C 1.489522 2.327118 2.246059 3.320764 0.000000 6 O 2.504002 3.535566 2.941208 4.506931 1.220194 7 C 2.332913 1.485885 3.325197 2.259709 2.282066 8 O 3.541483 2.502049 4.509584 2.963549 3.409153 9 O 2.360250 2.354640 3.321170 3.332659 1.409494 10 C 3.003577 2.197594 3.727690 2.432935 3.851752 11 C 3.126665 2.778310 3.967512 3.431369 3.539322 12 C 2.774683 3.093009 3.416788 3.869929 3.117218 13 C 2.245996 2.910526 2.462166 3.492117 3.073214 14 C 2.781920 3.006982 2.745372 3.102571 4.046328 15 C 3.188620 2.683072 3.484645 2.513803 4.430644 16 H 3.752323 2.620187 4.524619 2.628810 4.496778 17 H 3.922218 3.469957 4.869300 4.173509 4.002364 18 H 3.420377 3.921174 4.057999 4.814098 3.321538 19 H 2.624868 3.659793 2.514570 4.262282 3.240103 20 H 2.747534 3.132393 2.304079 3.028363 4.149208 21 H 4.285835 3.766376 4.547486 3.538027 5.479532 22 H 3.322126 2.618154 3.476775 2.003352 4.681117 23 H 3.853094 4.116945 3.729172 4.169744 5.035456 6 7 8 9 10 6 O 0.000000 7 C 3.408860 0.000000 8 O 4.439990 1.220305 0.000000 9 O 2.234741 1.409557 2.235154 0.000000 10 C 4.915642 2.882936 3.393001 3.793984 0.000000 11 C 4.381640 3.095145 3.677843 3.538080 1.391154 12 C 3.685009 3.621963 4.500847 3.627387 2.396436 13 C 3.649729 3.904424 4.964517 3.962940 2.720770 14 C 4.830388 4.321637 5.277292 4.790391 2.517485 15 C 5.446020 3.876800 4.554564 4.740658 1.491409 16 H 5.623751 2.964632 3.070087 4.119265 1.102856 17 H 4.757142 3.327398 3.616320 3.684765 2.171273 18 H 3.552736 4.176179 5.016009 3.842761 3.395519 19 H 3.477563 4.610580 5.750150 4.395527 3.813462 20 H 4.903190 4.575597 5.593970 5.022139 3.295760 21 H 6.454526 4.853479 5.397113 5.747220 2.133998 22 H 5.775157 3.900338 4.509104 4.925600 2.136857 23 H 5.701373 5.389480 6.303773 5.821886 3.264691 11 12 13 14 15 11 C 0.000000 12 C 1.401441 0.000000 13 C 2.397358 1.388878 0.000000 14 C 2.895347 2.501586 1.490204 0.000000 15 C 2.498881 2.896558 2.529382 1.524066 0.000000 16 H 2.161384 3.396001 3.814542 3.508670 2.211024 17 H 1.100420 2.173458 3.395298 3.993053 3.479919 18 H 2.173735 1.100681 2.168319 3.484493 3.993274 19 H 3.399057 2.163705 1.102315 2.207856 3.518929 20 H 3.837326 3.393020 2.156741 1.121780 2.194239 21 H 2.998836 3.481590 3.258057 2.173165 1.124363 22 H 3.378160 3.827325 3.297720 2.170695 1.120156 23 H 3.499594 3.013713 2.121974 1.127104 2.158070 16 17 18 19 20 16 H 0.000000 17 H 2.501126 0.000000 18 H 4.305267 2.506934 0.000000 19 H 4.899695 4.307998 2.504421 0.000000 20 H 4.178624 4.933376 4.312574 2.497026 0.000000 21 H 2.610287 3.847495 4.514920 4.208729 2.913662 22 H 2.482147 4.296140 4.924688 4.181052 2.301020 23 H 4.218450 4.539378 3.863996 2.587309 1.784103 21 22 23 21 H 0.000000 22 H 1.806574 0.000000 23 H 2.245914 2.879641 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 0.372689 -0.738276 -0.974438 2 6 0 0.274533 0.667708 -0.943883 3 1 0 0.027398 -1.374331 -1.792968 4 1 0 -0.201359 1.231702 -1.745747 5 6 0 1.602849 -1.098983 -0.215971 6 8 0 2.143475 -2.146812 0.098116 7 6 0 1.471753 1.179283 -0.227776 8 8 0 1.893802 2.286034 0.065692 9 8 0 2.246425 0.083114 0.202513 10 6 0 -1.338101 1.309874 0.403876 11 6 0 -1.003891 0.549688 1.519998 12 6 0 -1.046215 -0.846594 1.407546 13 6 0 -1.428028 -1.401204 0.192800 14 6 0 -2.394703 -0.694149 -0.693946 15 6 0 -2.375084 0.823082 -0.551112 16 1 0 -1.155013 2.397416 0.408852 17 1 0 -0.553473 1.019235 2.407451 18 1 0 -0.634700 -1.478536 2.209297 19 1 0 -1.316798 -2.484096 0.019385 20 1 0 -2.246191 -1.001987 -1.762389 21 1 0 -3.381623 1.176962 -0.196374 22 1 0 -2.194660 1.288969 -1.553681 23 1 0 -3.428005 -1.056601 -0.426966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477511 0.8085726 0.6244248 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 417.8263475327 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= 12.628933 Diff= 0.829D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.314476 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.210007 Diff=-0.896D+00 RMSDP= 0.249D-02. It= 4 PL= 0.400D-02 DiagD=F ESCF= -1.353445 Diff=-0.143D+00 RMSDP= 0.364D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -1.313215 Diff= 0.402D-01 RMSDP= 0.203D-03. It= 6 PL= 0.755D-03 DiagD=F ESCF= -1.314007 Diff=-0.792D-03 RMSDP= 0.272D-03. It= 7 PL= 0.200D-03 DiagD=F ESCF= -1.314903 Diff=-0.895D-03 RMSDP= 0.589D-04. It= 8 PL= 0.156D-03 DiagD=F ESCF= -1.314567 Diff= 0.336D-03 RMSDP= 0.437D-04. 3-point extrapolation. It= 9 PL= 0.109D-03 DiagD=F ESCF= -1.314597 Diff=-0.297D-04 RMSDP= 0.107D-03. It= 10 PL= 0.424D-03 DiagD=F ESCF= -1.314611 Diff=-0.148D-04 RMSDP= 0.512D-04. It= 11 PL= 0.124D-03 DiagD=F ESCF= -1.314582 Diff= 0.290D-04 RMSDP= 0.382D-04. It= 12 PL= 0.914D-04 DiagD=F ESCF= -1.314605 Diff=-0.227D-04 RMSDP= 0.108D-03. It= 13 PL= 0.117D-04 DiagD=F ESCF= -1.314710 Diff=-0.105D-03 RMSDP= 0.163D-05. It= 14 PL= 0.929D-05 DiagD=F ESCF= -1.314634 Diff= 0.763D-04 RMSDP= 0.109D-05. It= 15 PL= 0.551D-05 DiagD=F ESCF= -1.314634 Diff=-0.187D-07 RMSDP= 0.147D-05. It= 16 PL= 0.170D-05 DiagD=F ESCF= -1.314634 Diff=-0.248D-07 RMSDP= 0.304D-06. It= 17 PL= 0.127D-05 DiagD=F ESCF= -1.314634 Diff= 0.953D-08 RMSDP= 0.222D-06. It= 18 PL= 0.832D-06 DiagD=F ESCF= -1.314634 Diff=-0.837D-09 RMSDP= 0.531D-06. It= 19 PL= 0.693D-07 DiagD=F ESCF= -1.314634 Diff=-0.273D-08 RMSDP= 0.327D-07. Energy= -0.048312839568 NIter= 20. Dipole moment= -2.271022 -0.114537 -0.806908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013418186 -0.002059868 -0.003001470 2 6 0.014623868 -0.005379303 -0.012352344 3 1 0.002057744 0.002773108 0.005423398 4 1 -0.006656624 0.000105176 0.001228222 5 6 0.000996891 0.002447465 0.004587786 6 8 -0.000586503 -0.000749024 -0.000524752 7 6 -0.000610428 0.005076709 0.005050156 8 8 0.000533622 -0.000989527 -0.000878881 9 8 0.000075370 0.000026901 -0.000344327 10 6 0.000395281 0.007322410 0.008821384 11 6 -0.005674933 -0.007941740 -0.004432126 12 6 0.007168921 -0.006599415 -0.002146443 13 6 -0.000639041 0.005251507 0.002799115 14 6 0.000798582 0.001333225 0.002921126 15 6 0.003163413 0.001325351 -0.004667337 16 1 0.000998961 -0.000788158 -0.001856751 17 1 0.000050767 -0.000022025 -0.000042532 18 1 -0.000171065 -0.000092828 0.000001446 19 1 -0.000664146 -0.000168480 -0.000828096 20 1 -0.001723799 0.000396772 -0.002547361 21 1 -0.000411296 0.000664322 -0.000275367 22 1 -0.001331408 -0.003359672 0.002649448 23 1 0.001024010 0.001427092 0.000415705 ------------------------------------------------------------------- Cartesian Forces: Max 0.014623868 RMS 0.004213768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020776004 RMS 0.003676780 Search for a saddle point. Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.21835 -0.00710 0.00217 0.00338 0.00938 Eigenvalues --- 0.01251 0.01352 0.02091 0.02404 0.02809 Eigenvalues --- 0.03075 0.03238 0.03849 0.04321 0.04644 Eigenvalues --- 0.05266 0.05617 0.05684 0.06401 0.06715 Eigenvalues --- 0.07950 0.08267 0.09747 0.10128 0.10695 Eigenvalues --- 0.11224 0.11371 0.11592 0.12136 0.13176 Eigenvalues --- 0.16205 0.16848 0.17152 0.18423 0.25151 Eigenvalues --- 0.29267 0.29418 0.29893 0.31313 0.32353 Eigenvalues --- 0.33052 0.33314 0.35160 0.35413 0.35758 Eigenvalues --- 0.36697 0.36866 0.38743 0.40134 0.41393 Eigenvalues --- 0.41820 0.44827 0.46549 0.53571 0.58010 Eigenvalues --- 0.66211 0.70857 0.87223 1.07784 1.19128 Eigenvalues --- 1.20652 1.40305 5.809641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.26179 0.02320 -0.00688 0.00086 0.01677 R6 R7 R8 R9 R10 1 0.00097 0.00604 -0.00024 0.00462 -0.00392 R11 R12 R13 R14 R15 1 0.23767 0.04641 0.02303 -0.23668 -0.00328 R16 R17 R18 R19 R20 1 0.17356 0.00062 0.01838 0.00238 -0.02401 R21 R22 R23 R24 A1 1 0.00138 -0.00026 -0.00473 -0.05644 -0.01801 A2 A3 A4 A5 A6 1 -0.03398 -0.04852 -0.16664 -0.04889 0.07053 A7 A8 A9 A10 A11 1 -0.15901 -0.01725 0.02622 -0.00900 -0.01803 A12 A13 A14 A15 A16 1 0.02463 -0.00674 0.03066 -0.00123 -0.06630 A17 A18 A19 A20 A21 1 -0.00935 -0.05694 -0.02022 0.06338 -0.04348 A22 A23 A24 A25 A26 1 0.05320 -0.01724 0.06576 -0.05730 -0.03119 A27 A28 A29 A30 A31 1 -0.07331 -0.00757 0.07332 0.04524 0.00997 A32 A33 A34 A35 A36 1 -0.04355 -0.03446 0.09566 -0.12139 0.00505 A37 A38 A39 D1 D2 1 0.02178 0.03752 -0.19105 0.01941 0.22699 D3 D4 D5 D6 D7 1 -0.17559 0.03200 0.01024 0.00362 -0.16175 D8 D9 D10 D11 D12 1 -0.16837 0.21153 -0.07878 -0.04910 -0.05841 D13 D14 D15 D16 D17 1 0.25035 0.24105 -0.01312 -0.03894 -0.04422 D18 D19 D20 D21 D22 1 0.06202 0.05446 0.18955 0.11042 -0.02591 D23 D24 D25 D26 D27 1 -0.10504 -0.18173 -0.13011 -0.09896 0.03934 D28 D29 D30 D31 D32 1 0.09096 0.12210 -0.04894 -0.10152 0.03854 D33 D34 D35 D36 D37 1 -0.01404 -0.11871 -0.04101 -0.07275 0.00495 D38 D39 D40 D41 D42 1 0.11511 0.11204 0.09698 0.03407 0.03100 D43 D44 D45 D46 D47 1 0.01594 0.03784 -0.06488 -0.12556 0.06915 D48 D49 D50 D51 D52 1 -0.03357 -0.09425 0.09136 -0.01136 -0.07204 D53 D54 D55 1 -0.11738 -0.00852 -0.04770 RFO step: Lambda0=5.553785144D-04 Lambda=-1.24070725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.218 Iteration 1 RMS(Cart)= 0.07424516 RMS(Int)= 0.00169245 Iteration 2 RMS(Cart)= 0.00237466 RMS(Int)= 0.00014603 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00014601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66402 -0.00988 0.00000 0.00265 0.00279 2.66681 R2 2.06472 -0.00032 0.00000 0.00162 0.00162 2.06634 R3 2.81479 -0.00083 0.00000 0.00042 0.00049 2.81527 R4 2.05932 0.00291 0.00000 -0.01001 -0.01001 2.04931 R5 2.80792 0.00080 0.00000 0.00332 0.00333 2.81125 R6 3.78579 0.00101 0.00000 0.15261 0.15261 3.93840 R7 2.30583 -0.00068 0.00000 0.00010 0.00010 2.30593 R8 2.66356 -0.00085 0.00000 -0.00333 -0.00342 2.66014 R9 2.30604 -0.00050 0.00000 -0.00034 -0.00034 2.30570 R10 2.66368 -0.00059 0.00000 -0.00029 -0.00041 2.66326 R11 2.62890 -0.00734 0.00000 0.00534 0.00528 2.63418 R12 2.81835 -0.00224 0.00000 0.00177 0.00176 2.82011 R13 2.08410 -0.00061 0.00000 0.00075 0.00075 2.08484 R14 2.64834 0.00487 0.00000 -0.00793 -0.00796 2.64038 R15 2.07949 -0.00004 0.00000 -0.00058 -0.00058 2.07892 R16 2.62460 -0.00722 0.00000 0.00495 0.00498 2.62958 R17 2.07999 -0.00016 0.00000 -0.00032 -0.00032 2.07967 R18 2.81608 -0.00122 0.00000 0.00709 0.00714 2.82321 R19 2.08307 -0.00056 0.00000 -0.00019 -0.00019 2.08288 R20 2.88007 0.00096 0.00000 -0.00234 -0.00231 2.87776 R21 2.11986 0.00012 0.00000 0.00142 0.00142 2.12128 R22 2.12992 0.00064 0.00000 -0.00258 -0.00258 2.12733 R23 2.12474 -0.00014 0.00000 0.00009 0.00009 2.12482 R24 2.11679 0.00227 0.00000 -0.00603 -0.00603 2.11076 A1 2.18319 0.00053 0.00000 0.02373 0.02345 2.20664 A2 1.86292 0.00202 0.00000 0.00316 0.00281 1.86573 A3 2.09612 -0.00016 0.00000 -0.00033 -0.00103 2.09509 A4 2.13013 0.00327 0.00000 -0.01107 -0.01131 2.11883 A5 1.87310 0.00015 0.00000 -0.00577 -0.00582 1.86727 A6 2.12739 0.00068 0.00000 0.02918 0.02928 2.15667 A7 1.95925 -0.02078 0.00000 -0.07043 -0.07043 1.88882 A8 2.35314 0.00034 0.00000 -0.00179 -0.00174 2.35140 A9 1.90200 -0.00032 0.00000 0.00038 0.00022 1.90223 A10 2.02803 -0.00002 0.00000 0.00137 0.00142 2.02945 A11 2.35579 -0.00002 0.00000 -0.00221 -0.00212 2.35367 A12 1.89884 0.00008 0.00000 0.00296 0.00269 1.90153 A13 2.02842 -0.00006 0.00000 -0.00053 -0.00044 2.02798 A14 1.88665 -0.00189 0.00000 -0.00028 -0.00077 1.88589 A15 2.09719 0.00055 0.00000 -0.00477 -0.00504 2.09215 A16 2.08904 0.00080 0.00000 -0.00271 -0.00280 2.08624 A17 2.02660 -0.00037 0.00000 -0.00327 -0.00334 2.02326 A18 2.06326 0.00068 0.00000 -0.00851 -0.00873 2.05453 A19 2.10854 -0.00026 0.00000 0.00208 0.00218 2.11071 A20 2.09694 -0.00040 0.00000 0.00588 0.00599 2.10293 A21 2.06728 0.00018 0.00000 -0.00693 -0.00706 2.06022 A22 2.09704 -0.00017 0.00000 0.00512 0.00517 2.10221 A23 2.10668 -0.00002 0.00000 0.00066 0.00072 2.10740 A24 2.10518 -0.00049 0.00000 0.00286 0.00270 2.10787 A25 2.09687 0.00057 0.00000 -0.00398 -0.00396 2.09291 A26 2.02412 0.00040 0.00000 -0.00256 -0.00249 2.02162 A27 1.99130 0.00067 0.00000 -0.01457 -0.01481 1.97649 A28 1.92909 -0.00101 0.00000 -0.02271 -0.02275 1.90634 A29 1.87672 -0.00025 0.00000 0.01339 0.01349 1.89021 A30 1.93987 -0.00129 0.00000 0.00504 0.00462 1.94448 A31 1.88571 0.00081 0.00000 0.01027 0.01034 1.89606 A32 1.83251 0.00122 0.00000 0.01229 0.01228 1.84479 A33 1.97566 -0.00050 0.00000 -0.00082 -0.00089 1.97477 A34 1.89409 0.00004 0.00000 -0.00643 -0.00635 1.88773 A35 1.90219 -0.00086 0.00000 -0.01757 -0.01757 1.88463 A36 1.90855 0.00033 0.00000 0.00327 0.00321 1.91176 A37 1.90947 -0.00078 0.00000 0.01670 0.01672 1.92619 A38 1.87095 0.00191 0.00000 0.00496 0.00478 1.87573 A39 1.80717 -0.01914 0.00000 -0.00909 -0.00909 1.79808 D1 0.04108 0.00141 0.00000 -0.01699 -0.01740 0.02368 D2 -2.54214 -0.00540 0.00000 -0.04747 -0.04777 -2.58992 D3 2.63022 0.00567 0.00000 0.02873 0.02868 2.65890 D4 0.04700 -0.00115 0.00000 -0.00175 -0.00169 0.04530 D5 3.10306 -0.00073 0.00000 0.04153 0.04165 -3.13848 D6 -0.04361 -0.00008 0.00000 0.03053 0.03048 -0.01313 D7 -0.55791 0.00348 0.00000 0.09357 0.09339 -0.46451 D8 2.57861 0.00413 0.00000 0.08257 0.08222 2.66083 D9 1.44154 -0.01087 0.00000 -0.00335 -0.00342 1.43812 D10 -2.33818 -0.00306 0.00000 0.01804 0.01811 -2.32006 D11 3.12543 0.00200 0.00000 -0.04314 -0.04303 3.08240 D12 -0.03568 0.00199 0.00000 -0.02768 -0.02773 -0.06341 D13 0.54114 -0.00581 0.00000 -0.05792 -0.05805 0.48309 D14 -2.61998 -0.00582 0.00000 -0.04246 -0.04275 -2.66272 D15 0.12976 -0.01160 0.00000 -0.02016 -0.02016 0.10960 D16 0.02130 0.00123 0.00000 -0.04811 -0.04803 -0.02673 D17 -3.12431 0.00175 0.00000 -0.05681 -0.05689 3.10199 D18 0.00805 -0.00204 0.00000 0.04698 0.04705 0.05510 D19 3.13425 -0.00205 0.00000 0.05914 0.05911 -3.08983 D20 0.58518 -0.00121 0.00000 0.04136 0.04126 0.62644 D21 -2.73801 -0.00116 0.00000 0.03848 0.03840 -2.69960 D22 -2.96571 0.00145 0.00000 0.01077 0.01075 -2.95495 D23 -0.00571 0.00149 0.00000 0.00789 0.00789 0.00218 D24 -0.58264 0.00181 0.00000 -0.03238 -0.03231 -0.61495 D25 1.53946 0.00193 0.00000 -0.03333 -0.03330 1.50616 D26 -2.71170 0.00376 0.00000 -0.04054 -0.04045 -2.75214 D27 2.95418 -0.00101 0.00000 -0.00299 -0.00300 2.95118 D28 -1.20691 -0.00089 0.00000 -0.00393 -0.00399 -1.21090 D29 0.82512 0.00094 0.00000 -0.01115 -0.01114 0.81398 D30 -0.00780 0.00029 0.00000 -0.01298 -0.01304 -0.02084 D31 2.96785 0.00020 0.00000 -0.02072 -0.02072 2.94713 D32 -2.96905 0.00023 0.00000 -0.00973 -0.00979 -2.97884 D33 0.00660 0.00014 0.00000 -0.01746 -0.01747 -0.01087 D34 -0.54263 0.00087 0.00000 -0.02719 -0.02712 -0.56975 D35 2.96956 -0.00073 0.00000 -0.01514 -0.01505 2.95451 D36 2.76586 0.00097 0.00000 -0.01985 -0.01986 2.74600 D37 -0.00514 -0.00063 0.00000 -0.00779 -0.00778 -0.01292 D38 0.49597 -0.00042 0.00000 0.03379 0.03371 0.52968 D39 2.69711 -0.00246 0.00000 0.01031 0.01055 2.70766 D40 -1.59502 -0.00168 0.00000 0.02058 0.02062 -1.57441 D41 -3.00147 0.00116 0.00000 0.02187 0.02175 -2.97972 D42 -0.80034 -0.00088 0.00000 -0.00162 -0.00141 -0.80174 D43 1.19072 -0.00010 0.00000 0.00866 0.00865 1.19937 D44 0.05094 -0.00090 0.00000 -0.00392 -0.00383 0.04711 D45 -2.06301 -0.00086 0.00000 0.00251 0.00259 -2.06041 D46 2.17593 -0.00291 0.00000 -0.01495 -0.01494 2.16098 D47 -2.14454 0.00100 0.00000 0.03435 0.03446 -2.11008 D48 2.02470 0.00104 0.00000 0.04078 0.04088 2.06558 D49 -0.01955 -0.00101 0.00000 0.02331 0.02334 0.00379 D50 2.13687 -0.00023 0.00000 0.01101 0.01101 2.14788 D51 0.02292 -0.00019 0.00000 0.01744 0.01743 0.04035 D52 -2.02133 -0.00224 0.00000 -0.00003 -0.00010 -2.02143 D53 0.70978 -0.00141 0.00000 0.00828 0.00818 0.71796 D54 -1.45885 0.00029 0.00000 0.00995 0.01009 -1.44876 D55 2.75654 -0.00077 0.00000 -0.00583 -0.00587 2.75067 Item Value Threshold Converged? Maximum Force 0.020776 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.316462 0.001800 NO RMS Displacement 0.074630 0.001200 NO Predicted change in Energy=-2.861317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787226 1.081165 -0.272987 2 6 0 -0.616530 0.938391 -0.248205 3 1 0 1.523256 0.276001 -0.197960 4 1 0 -1.083618 -0.032596 -0.125563 5 6 0 1.085166 2.290125 -1.090964 6 8 0 2.105637 2.863369 -1.435966 7 6 0 -1.178495 2.019620 -1.101571 8 8 0 -2.299561 2.331170 -1.468796 9 8 0 -0.125279 2.839318 -1.554414 10 6 0 -1.364284 1.607315 1.668766 11 6 0 -0.755709 2.860516 1.715766 12 6 0 0.640807 2.905204 1.714679 13 6 0 1.333899 1.698787 1.692474 14 6 0 0.778292 0.485589 2.364358 15 6 0 -0.744091 0.452642 2.382325 16 1 0 -2.450660 1.536692 1.489982 17 1 0 -1.343698 3.780219 1.579140 18 1 0 1.168117 3.859786 1.566883 19 1 0 2.421418 1.692843 1.513192 20 1 0 1.202342 -0.433046 1.878177 21 1 0 -1.107850 0.461820 3.446229 22 1 0 -1.118134 -0.486954 1.908125 23 1 0 1.151056 0.467767 3.426438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411216 0.000000 3 H 1.093461 2.240528 0.000000 4 H 2.182259 1.084448 2.626074 0.000000 5 C 1.489779 2.330921 2.246347 3.321243 0.000000 6 O 2.503394 3.539280 2.926824 4.502790 1.220244 7 C 2.330518 1.487647 3.340086 2.274463 2.279791 8 O 3.538464 2.502452 4.522463 2.978285 3.405997 9 O 2.359200 2.358183 3.335899 3.347822 1.407685 10 C 2.945545 2.163648 3.687133 2.446977 3.752618 11 C 3.082512 2.751567 3.941541 3.445013 3.404688 12 C 2.701735 3.049945 3.368919 3.871795 2.906443 13 C 2.131513 2.854577 2.373588 3.485302 2.856410 14 C 2.703771 2.996005 2.676635 3.151973 3.910214 15 C 3.129003 2.678043 3.439468 2.576866 4.334312 16 H 3.714764 2.596785 4.497832 2.634664 4.441960 17 H 3.905907 3.456002 4.863852 4.184640 3.905024 18 H 3.354241 3.874798 4.010525 4.804718 3.087858 19 H 2.497032 3.591775 2.396285 4.236500 2.987297 20 H 2.663205 3.116190 2.217224 3.066096 4.030532 21 H 4.219889 3.757308 4.498595 3.605930 5.360796 22 H 3.293424 2.633054 3.463327 2.084111 4.643407 23 H 3.767541 4.104735 3.648502 4.226208 4.871575 6 7 8 9 10 6 O 0.000000 7 C 3.407236 0.000000 8 O 4.437351 1.220125 0.000000 9 O 2.234188 1.409338 2.234512 0.000000 10 C 4.822591 2.807005 3.353058 3.666313 0.000000 11 C 4.256845 2.970394 3.578425 3.330461 1.393946 12 C 3.474772 3.467763 4.371475 3.358303 2.388936 13 C 3.426218 3.771173 4.857527 3.737953 2.699837 14 C 4.675270 4.265552 5.250945 4.659748 2.516496 15 C 5.339654 3.844692 4.558452 4.645112 1.492339 16 H 5.575041 2.927075 3.067310 4.046304 1.103251 17 H 4.672193 3.211419 3.507611 3.491275 2.174849 18 H 3.299832 4.001680 4.855595 3.529408 3.390732 19 H 3.188634 4.461294 5.620263 4.148527 3.789863 20 H 4.760866 4.534628 5.577315 4.924797 3.285498 21 H 6.319001 4.807724 5.391856 5.623555 2.130092 22 H 5.727155 3.917247 4.554249 4.902960 2.122226 23 H 5.503917 5.323337 6.272347 5.662346 3.273364 11 12 13 14 15 11 C 0.000000 12 C 1.397231 0.000000 13 C 2.390945 1.391514 0.000000 14 C 2.900708 2.509088 1.493980 0.000000 15 C 2.498458 2.894608 2.519289 1.522846 0.000000 16 H 2.162486 3.388286 3.793437 3.506491 2.209936 17 H 1.100115 2.173081 3.393336 3.996748 3.475256 18 H 2.172974 1.100512 2.170984 3.489002 3.991255 19 H 3.390963 2.163560 1.102214 2.209482 3.509122 20 H 3.835087 3.389095 2.143946 1.122533 2.197092 21 H 2.978632 3.467880 3.250828 2.174521 1.124409 22 H 3.372523 3.825968 3.291874 2.179546 1.116967 23 H 3.505338 3.021848 2.134355 1.125737 2.163789 16 17 18 19 20 16 H 0.000000 17 H 2.503344 0.000000 18 H 4.300956 2.513105 0.000000 19 H 4.874635 4.305530 2.503854 0.000000 20 H 4.168331 4.931870 4.304240 2.477653 0.000000 21 H 2.604878 3.814895 4.500905 4.208062 2.931989 22 H 2.458782 4.285776 4.923163 4.175633 2.321295 23 H 4.226679 4.539674 3.868336 2.602910 1.791983 21 22 23 21 H 0.000000 22 H 1.807219 0.000000 23 H 2.259000 2.892402 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 0.301839 -0.715968 -1.019691 2 6 0 0.242576 0.693864 -0.999932 3 1 0 -0.069163 -1.370442 -1.813213 4 1 0 -0.219594 1.251313 -1.807198 5 6 0 1.500126 -1.110170 -0.227128 6 8 0 2.018530 -2.172797 0.074660 7 6 0 1.437012 1.168623 -0.250920 8 8 0 1.904957 2.262746 0.018580 9 8 0 2.145139 0.051909 0.236667 10 6 0 -1.291264 1.320372 0.391540 11 6 0 -0.886044 0.589730 1.507356 12 6 0 -0.884446 -0.803825 1.406084 13 6 0 -1.310349 -1.373287 0.209994 14 6 0 -2.371210 -0.718460 -0.613265 15 6 0 -2.382848 0.798688 -0.482169 16 1 0 -1.138238 2.412782 0.371915 17 1 0 -0.417665 1.087250 2.369531 18 1 0 -0.405489 -1.418885 2.182891 19 1 0 -1.157723 -2.449711 0.028633 20 1 0 -2.257255 -1.036405 -1.683781 21 1 0 -3.366387 1.131256 -0.050494 22 1 0 -2.278722 1.276388 -1.486448 23 1 0 -3.371134 -1.115815 -0.282292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525224 0.8560151 0.6525938 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 422.5613106253 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= 12.742577 Diff= 0.841D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.318568 Diff=-0.131D+02 RMSDP= 0.530D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.238628 Diff=-0.920D+00 RMSDP= 0.264D-02. It= 4 PL= 0.574D-02 DiagD=F ESCF= -1.394657 Diff=-0.156D+00 RMSDP= 0.457D-03. It= 5 PL= 0.244D-02 DiagD=F ESCF= -1.352193 Diff= 0.425D-01 RMSDP= 0.287D-03. It= 6 PL= 0.162D-02 DiagD=F ESCF= -1.353688 Diff=-0.149D-02 RMSDP= 0.457D-03. It= 7 PL= 0.313D-03 DiagD=F ESCF= -1.356082 Diff=-0.239D-02 RMSDP= 0.842D-04. It= 8 PL= 0.228D-03 DiagD=F ESCF= -1.355033 Diff= 0.105D-02 RMSDP= 0.633D-04. 3-point extrapolation. It= 9 PL= 0.167D-03 DiagD=F ESCF= -1.355097 Diff=-0.644D-04 RMSDP= 0.158D-03. It= 10 PL= 0.659D-03 DiagD=F ESCF= -1.355127 Diff=-0.303D-04 RMSDP= 0.737D-04. It= 11 PL= 0.198D-03 DiagD=F ESCF= -1.355067 Diff= 0.599D-04 RMSDP= 0.554D-04. It= 12 PL= 0.144D-03 DiagD=F ESCF= -1.355116 Diff=-0.492D-04 RMSDP= 0.151D-03. It= 13 PL= 0.120D-04 DiagD=F ESCF= -1.355330 Diff=-0.214D-03 RMSDP= 0.510D-05. It= 14 PL= 0.981D-05 DiagD=F ESCF= -1.355181 Diff= 0.149D-03 RMSDP= 0.386D-05. It= 15 PL= 0.709D-05 DiagD=F ESCF= -1.355181 Diff=-0.240D-06 RMSDP= 0.722D-05. It= 16 PL= 0.251D-05 DiagD=F ESCF= -1.355182 Diff=-0.547D-06 RMSDP= 0.113D-05. 4-point extrapolation. It= 17 PL= 0.203D-05 DiagD=F ESCF= -1.355181 Diff= 0.265D-06 RMSDP= 0.850D-06. It= 18 PL= 0.302D-05 DiagD=F ESCF= -1.355181 Diff=-0.573D-08 RMSDP= 0.429D-05. It= 19 PL= 0.156D-05 DiagD=F ESCF= -1.355182 Diff=-0.185D-06 RMSDP= 0.618D-06. It= 20 PL= 0.110D-05 DiagD=F ESCF= -1.355181 Diff= 0.172D-06 RMSDP= 0.464D-06. 3-point extrapolation. It= 21 PL= 0.819D-06 DiagD=F ESCF= -1.355181 Diff=-0.337D-08 RMSDP= 0.122D-05. It= 22 PL= 0.335D-05 DiagD=F ESCF= -1.355181 Diff=-0.145D-08 RMSDP= 0.533D-06. It= 23 PL= 0.938D-06 DiagD=F ESCF= -1.355181 Diff= 0.291D-08 RMSDP= 0.402D-06. It= 24 PL= 0.718D-06 DiagD=F ESCF= -1.355181 Diff=-0.260D-08 RMSDP= 0.121D-05. It= 25 PL= 0.111D-06 DiagD=F ESCF= -1.355181 Diff=-0.132D-07 RMSDP= 0.204D-07. Energy= -0.049802975988 NIter= 26. Dipole moment= -2.296750 -0.094010 -0.743459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003738881 0.005843841 0.005390985 2 6 0.002175475 0.002581280 -0.002110799 3 1 -0.000572837 -0.000761641 -0.000916219 4 1 -0.009100398 -0.002924262 -0.000646727 5 6 0.000136529 -0.000397468 -0.000115178 6 8 0.000439827 0.000521678 0.000034478 7 6 -0.000828986 -0.000932693 0.002971796 8 8 -0.000598698 0.000283478 -0.000246277 9 8 -0.000080216 -0.000136035 -0.001450752 10 6 -0.001065334 -0.002794387 0.000125007 11 6 0.005165936 0.001353225 -0.003156119 12 6 -0.006049573 0.003802534 0.000884115 13 6 0.004359107 -0.006915636 -0.003888828 14 6 0.001124271 0.002727447 0.002404259 15 6 0.001130774 0.002511693 -0.002647156 16 1 0.000727072 -0.000596210 -0.001614353 17 1 -0.000077803 0.000060065 0.000193066 18 1 0.000082997 0.000166303 0.000904525 19 1 0.001236828 0.000902772 0.002054072 20 1 -0.002466254 -0.000796450 -0.000283749 21 1 0.000117749 -0.000092109 0.000022757 22 1 -0.000152066 -0.005687952 0.002035391 23 1 0.000556720 0.001280528 0.000055708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100398 RMS 0.002601013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022999838 RMS 0.003411515 Search for a saddle point. Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.22523 -0.00334 0.00221 0.00391 0.00925 Eigenvalues --- 0.01263 0.01406 0.02120 0.02494 0.02882 Eigenvalues --- 0.03064 0.03393 0.03945 0.04311 0.04643 Eigenvalues --- 0.05263 0.05625 0.05902 0.06387 0.06772 Eigenvalues --- 0.07950 0.08414 0.09913 0.10104 0.10677 Eigenvalues --- 0.11195 0.11349 0.11551 0.12412 0.13217 Eigenvalues --- 0.16199 0.16880 0.17165 0.18346 0.25376 Eigenvalues --- 0.29372 0.29547 0.29930 0.31321 0.32349 Eigenvalues --- 0.33066 0.33341 0.35158 0.35411 0.35766 Eigenvalues --- 0.36714 0.36879 0.38759 0.40152 0.41367 Eigenvalues --- 0.41817 0.44775 0.46470 0.53559 0.58080 Eigenvalues --- 0.66163 0.70828 0.87205 1.07760 1.19129 Eigenvalues --- 1.20668 1.40596 5.809191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.25840 0.02293 -0.00601 -0.00164 0.01684 R6 R7 R8 R9 R10 1 0.10412 0.00619 -0.00067 0.00460 -0.00316 R11 R12 R13 R14 R15 1 0.23891 0.04771 0.02279 -0.23742 -0.00363 R16 R17 R18 R19 R20 1 0.17675 0.00046 0.02162 0.00276 -0.02430 R21 R22 R23 R24 A1 1 0.00219 -0.00295 -0.00416 -0.06016 -0.00073 A2 A3 A4 A5 A6 1 -0.03328 -0.03950 -0.14709 -0.04897 0.07327 A7 A8 A9 A10 A11 1 -0.18632 -0.01765 0.02471 -0.00725 -0.01751 A12 A13 A14 A15 A16 1 0.02304 -0.00551 0.02902 -0.01157 -0.06690 A17 A18 A19 A20 A21 1 -0.01232 -0.06266 -0.01709 0.06601 -0.04738 A22 A23 A24 A25 A26 1 0.05532 -0.01654 0.05981 -0.05708 -0.02997 A27 A28 A29 A30 A31 1 -0.08077 -0.01982 0.07955 0.04158 0.01668 A32 A33 A34 A35 A36 1 -0.03193 -0.03616 0.08893 -0.12261 0.00568 A37 A38 A39 D1 D2 1 0.03015 0.03779 -0.20236 0.00877 0.18843 D3 D4 D5 D6 D7 1 -0.15313 0.02653 0.04582 0.02933 -0.09033 D8 D9 D10 D11 D12 1 -0.10682 0.19364 -0.06975 -0.08027 -0.07491 D13 D14 D15 D16 D17 1 0.18873 0.19409 0.00259 -0.07670 -0.08995 D18 D19 D20 D21 D22 1 0.09634 0.10053 0.21728 0.14063 -0.01751 D23 D24 D25 D26 D27 1 -0.09416 -0.20437 -0.15808 -0.13151 0.03561 D28 D29 D30 D31 D32 1 0.08190 0.10847 -0.05605 -0.11333 0.02935 D33 D34 D35 D36 D37 1 -0.02793 -0.13916 -0.05019 -0.08915 -0.00018 D38 D39 D40 D41 D42 1 0.13912 0.11989 0.11437 0.04688 0.02764 D43 D44 D45 D46 D47 1 0.02213 0.03673 -0.05664 -0.12449 0.09178 D48 D49 D50 D51 D52 1 -0.00158 -0.06944 0.09697 0.00360 -0.06425 D53 D54 D55 1 -0.12830 -0.02068 -0.06756 RFO step: Lambda0=2.495495298D-04 Lambda=-5.31634560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.223 Iteration 1 RMS(Cart)= 0.03638734 RMS(Int)= 0.00057758 Iteration 2 RMS(Cart)= 0.00151603 RMS(Int)= 0.00011893 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00011893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66681 0.00359 0.00000 -0.00319 -0.00312 2.66369 R2 2.06634 0.00011 0.00000 -0.00221 -0.00221 2.06413 R3 2.81527 0.00021 0.00000 -0.00080 -0.00083 2.81444 R4 2.04931 0.00777 0.00000 0.00412 0.00412 2.05343 R5 2.81125 -0.00107 0.00000 -0.00085 -0.00077 2.81048 R6 3.93840 -0.00203 0.00000 0.10120 0.10120 4.03960 R7 2.30593 0.00060 0.00000 0.00033 0.00033 2.30626 R8 2.66014 0.00056 0.00000 0.00236 0.00227 2.66241 R9 2.30570 0.00070 0.00000 0.00034 0.00034 2.30605 R10 2.66326 0.00076 0.00000 -0.00036 -0.00039 2.66287 R11 2.63418 0.00323 0.00000 0.00077 0.00073 2.63491 R12 2.82011 -0.00040 0.00000 0.00165 0.00162 2.82173 R13 2.08484 -0.00042 0.00000 -0.00085 -0.00085 2.08399 R14 2.64038 -0.00198 0.00000 0.00420 0.00422 2.64460 R15 2.07892 0.00007 0.00000 -0.00010 -0.00010 2.07882 R16 2.62958 0.00477 0.00000 0.00303 0.00308 2.63266 R17 2.07967 0.00006 0.00000 0.00015 0.00015 2.07981 R18 2.82321 -0.00123 0.00000 -0.00149 -0.00147 2.82175 R19 2.08288 0.00088 0.00000 0.00046 0.00046 2.08334 R20 2.87776 0.00084 0.00000 0.00126 0.00124 2.87900 R21 2.12128 -0.00016 0.00000 -0.00005 -0.00005 2.12123 R22 2.12733 0.00022 0.00000 0.00004 0.00004 2.12738 R23 2.12482 -0.00002 0.00000 0.00206 0.00206 2.12689 R24 2.11076 0.00088 0.00000 -0.00979 -0.00979 2.10098 A1 2.20664 -0.00070 0.00000 -0.00223 -0.00223 2.20441 A2 1.86573 -0.00012 0.00000 -0.00141 -0.00165 1.86408 A3 2.09509 0.00013 0.00000 0.01073 0.01089 2.10598 A4 2.11883 0.00601 0.00000 0.03224 0.03240 2.15123 A5 1.86727 -0.00042 0.00000 0.00307 0.00286 1.87013 A6 2.15667 -0.00414 0.00000 -0.02043 -0.02075 2.13592 A7 1.88882 -0.01253 0.00000 0.00112 0.00112 1.88994 A8 2.35140 0.00024 0.00000 0.00006 0.00023 2.35163 A9 1.90223 -0.00026 0.00000 0.00015 -0.00026 1.90197 A10 2.02945 0.00002 0.00000 -0.00040 -0.00024 2.02922 A11 2.35367 -0.00010 0.00000 0.00048 0.00052 2.35419 A12 1.90153 0.00048 0.00000 -0.00254 -0.00279 1.89874 A13 2.02798 -0.00037 0.00000 0.00213 0.00217 2.03015 A14 1.88589 0.00045 0.00000 -0.00113 -0.00170 1.88419 A15 2.09215 -0.00109 0.00000 -0.01811 -0.01822 2.07392 A16 2.08624 0.00076 0.00000 0.00601 0.00601 2.09225 A17 2.02326 0.00063 0.00000 0.00622 0.00621 2.02947 A18 2.05453 0.00163 0.00000 0.00172 0.00158 2.05611 A19 2.11071 -0.00063 0.00000 0.00355 0.00351 2.11422 A20 2.10293 -0.00080 0.00000 -0.00168 -0.00172 2.10121 A21 2.06022 -0.00003 0.00000 0.00571 0.00572 2.06594 A22 2.10221 0.00009 0.00000 -0.00165 -0.00167 2.10054 A23 2.10740 -0.00008 0.00000 -0.00278 -0.00280 2.10460 A24 2.10787 -0.00255 0.00000 -0.01614 -0.01627 2.09160 A25 2.09291 0.00118 0.00000 0.00328 0.00315 2.09606 A26 2.02162 0.00109 0.00000 0.00407 0.00396 2.02559 A27 1.97649 0.00277 0.00000 0.00549 0.00543 1.98193 A28 1.90634 -0.00029 0.00000 0.00709 0.00716 1.91350 A29 1.89021 -0.00079 0.00000 -0.01083 -0.01083 1.87938 A30 1.94448 -0.00218 0.00000 -0.00868 -0.00870 1.93578 A31 1.89606 -0.00065 0.00000 0.00001 0.00005 1.89611 A32 1.84479 0.00106 0.00000 0.00680 0.00681 1.85159 A33 1.97477 -0.00076 0.00000 0.00233 0.00216 1.97694 A34 1.88773 0.00285 0.00000 -0.01726 -0.01721 1.87052 A35 1.88463 -0.00229 0.00000 0.02428 0.02430 1.90893 A36 1.91176 -0.00191 0.00000 -0.00385 -0.00391 1.90786 A37 1.92619 0.00088 0.00000 -0.00640 -0.00646 1.91973 A38 1.87573 0.00139 0.00000 0.00091 0.00096 1.87669 A39 1.79808 -0.02300 0.00000 -0.03329 -0.03329 1.76480 D1 0.02368 0.00064 0.00000 -0.01240 -0.01206 0.01163 D2 -2.58992 -0.00018 0.00000 -0.02962 -0.02972 -2.61964 D3 2.65890 -0.00069 0.00000 0.00518 0.00557 2.66447 D4 0.04530 -0.00151 0.00000 -0.01204 -0.01209 0.03321 D5 -3.13848 0.00069 0.00000 0.05746 0.05741 -3.08107 D6 -0.01313 0.00076 0.00000 0.04237 0.04242 0.02929 D7 -0.46451 -0.00083 0.00000 0.06950 0.06957 -0.39495 D8 2.66083 -0.00076 0.00000 0.05442 0.05458 2.71541 D9 1.43812 -0.00402 0.00000 -0.02861 -0.02852 1.40960 D10 -2.32006 -0.00117 0.00000 0.00259 0.00251 -2.31756 D11 3.08240 0.00186 0.00000 -0.04258 -0.04273 3.03967 D12 -0.06341 0.00182 0.00000 -0.02192 -0.02191 -0.08532 D13 0.48309 -0.00286 0.00000 -0.08039 -0.08017 0.40292 D14 -2.66272 -0.00290 0.00000 -0.05974 -0.05935 -2.72207 D15 0.10960 -0.01335 0.00000 0.04828 0.04828 0.15788 D16 -0.02673 0.00040 0.00000 -0.05610 -0.05617 -0.08290 D17 3.10199 0.00046 0.00000 -0.06805 -0.06804 3.03395 D18 0.05510 -0.00130 0.00000 0.04844 0.04841 0.10350 D19 -3.08983 -0.00133 0.00000 0.06476 0.06486 -3.02497 D20 0.62644 -0.00096 0.00000 0.01464 0.01461 0.64105 D21 -2.69960 0.00018 0.00000 0.03629 0.03629 -2.66331 D22 -2.95495 -0.00003 0.00000 0.00118 0.00117 -2.95378 D23 0.00218 0.00111 0.00000 0.02283 0.02285 0.02504 D24 -0.61495 0.00022 0.00000 -0.03138 -0.03129 -0.64624 D25 1.50616 -0.00068 0.00000 -0.04687 -0.04676 1.45939 D26 -2.75214 0.00123 0.00000 -0.04209 -0.04215 -2.79430 D27 2.95118 -0.00073 0.00000 -0.01861 -0.01857 2.93261 D28 -1.21090 -0.00164 0.00000 -0.03411 -0.03404 -1.24494 D29 0.81398 0.00028 0.00000 -0.02933 -0.02943 0.78455 D30 -0.02084 0.00163 0.00000 0.00839 0.00836 -0.01248 D31 2.94713 0.00148 0.00000 0.01640 0.01639 2.96352 D32 -2.97884 0.00048 0.00000 -0.01373 -0.01373 -2.99257 D33 -0.01087 0.00033 0.00000 -0.00572 -0.00570 -0.01657 D34 -0.56975 -0.00036 0.00000 -0.01467 -0.01465 -0.58440 D35 2.95451 0.00024 0.00000 0.01099 0.01101 2.96552 D36 2.74600 -0.00023 0.00000 -0.02283 -0.02282 2.72318 D37 -0.01292 0.00037 0.00000 0.00283 0.00284 -0.01008 D38 0.52968 -0.00042 0.00000 -0.00380 -0.00379 0.52589 D39 2.70766 -0.00150 0.00000 -0.00575 -0.00572 2.70195 D40 -1.57441 -0.00082 0.00000 0.00020 0.00022 -1.57419 D41 -2.97972 -0.00094 0.00000 -0.02840 -0.02839 -3.00811 D42 -0.80174 -0.00201 0.00000 -0.03035 -0.03031 -0.83206 D43 1.19937 -0.00134 0.00000 -0.02440 -0.02438 1.17499 D44 0.04711 0.00047 0.00000 0.02390 0.02395 0.07107 D45 -2.06041 -0.00131 0.00000 0.04709 0.04714 -2.01328 D46 2.16098 -0.00237 0.00000 0.05218 0.05217 2.21315 D47 -2.11008 0.00046 0.00000 0.01709 0.01714 -2.09294 D48 2.06558 -0.00132 0.00000 0.04028 0.04033 2.10590 D49 0.00379 -0.00238 0.00000 0.04537 0.04536 0.04915 D50 2.14788 0.00079 0.00000 0.01375 0.01378 2.16166 D51 0.04035 -0.00098 0.00000 0.03694 0.03697 0.07732 D52 -2.02143 -0.00205 0.00000 0.04203 0.04200 -1.97944 D53 0.71796 -0.00944 0.00000 -0.03287 -0.03293 0.68502 D54 -1.44876 -0.00753 0.00000 -0.04788 -0.04787 -1.49663 D55 2.75067 -0.00657 0.00000 -0.04012 -0.04007 2.71060 Item Value Threshold Converged? Maximum Force 0.023000 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.167241 0.001800 NO RMS Displacement 0.037217 0.001200 NO Predicted change in Energy=-1.243310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783742 1.087050 -0.305632 2 6 0 -0.617138 0.934118 -0.273651 3 1 0 1.523678 0.288657 -0.215261 4 1 0 -1.108908 -0.025771 -0.141220 5 6 0 1.066306 2.294770 -1.130074 6 8 0 2.080322 2.847625 -1.524467 7 6 0 -1.195739 2.016222 -1.113984 8 8 0 -2.317983 2.299486 -1.500612 9 8 0 -0.154764 2.863694 -1.542720 10 6 0 -1.351928 1.602072 1.640949 11 6 0 -0.743244 2.854002 1.720579 12 6 0 0.655038 2.898976 1.756376 13 6 0 1.357026 1.696007 1.725977 14 6 0 0.781296 0.483089 2.379448 15 6 0 -0.741977 0.456669 2.379625 16 1 0 -2.432360 1.528800 1.432460 17 1 0 -1.326928 3.778854 1.601840 18 1 0 1.183496 3.858556 1.650390 19 1 0 2.450481 1.697428 1.585380 20 1 0 1.197973 -0.439928 1.895251 21 1 0 -1.115032 0.508777 3.440222 22 1 0 -1.105624 -0.499115 1.943377 23 1 0 1.141574 0.465710 3.445858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409566 0.000000 3 H 1.092292 2.236766 0.000000 4 H 2.201711 1.086629 2.652331 0.000000 5 C 1.489340 2.327835 2.251790 3.330811 0.000000 6 O 2.503258 3.535864 2.927830 4.510096 1.220419 7 C 2.331339 1.487242 3.344759 2.263525 2.279188 8 O 3.538174 2.502506 4.522601 2.952394 3.404516 9 O 2.359586 2.355332 3.348153 3.350165 1.408888 10 C 2.935219 2.156796 3.666017 2.425914 3.742492 11 C 3.091818 2.771067 3.932862 3.448638 3.422489 12 C 2.748002 3.098404 3.384620 3.907239 2.977549 13 C 2.197025 2.911410 2.403500 3.540025 2.932586 14 C 2.752168 3.032816 2.705817 3.191485 3.959818 15 C 3.152111 2.698780 3.448891 2.592691 4.355053 16 H 3.682312 2.561150 4.461297 2.577728 4.403856 17 H 3.916528 3.480487 4.858938 4.190581 3.923446 18 H 3.415710 3.936566 4.042345 4.853142 3.192200 19 H 2.593551 3.667277 2.466963 4.315069 3.105873 20 H 2.710560 3.144322 2.256364 3.104906 4.080257 21 H 4.239242 3.771162 4.513735 3.621119 5.369880 22 H 3.338213 2.684769 3.491924 2.137664 4.687128 23 H 3.819396 4.140920 3.685260 4.263021 4.928517 6 7 8 9 10 6 O 0.000000 7 C 3.404747 0.000000 8 O 4.432393 1.220308 0.000000 9 O 2.235218 1.409132 2.235982 0.000000 10 C 4.832348 2.790264 3.359918 3.627759 0.000000 11 C 4.301497 2.990213 3.628135 3.315949 1.394333 12 C 3.577429 3.527548 4.450417 3.397213 2.392319 13 C 3.523459 3.832040 4.927551 3.785946 2.711915 14 C 4.745423 4.296886 5.287692 4.682616 2.519553 15 C 5.378101 3.852715 4.575588 4.639330 1.493195 16 H 5.554008 2.872488 3.034789 3.977572 1.102801 17 H 4.717025 3.240337 3.577140 3.478468 2.177277 18 H 3.450506 4.086162 4.961841 3.602311 3.394139 19 H 3.336333 4.547870 5.711748 4.234677 3.804010 20 H 4.825040 4.562678 5.603412 4.956154 3.276649 21 H 6.350483 4.797885 5.391249 5.594413 2.118679 22 H 5.777271 3.960113 4.600330 4.936141 2.137081 23 H 5.590965 5.353436 6.308632 5.684781 3.281245 11 12 13 14 15 11 C 0.000000 12 C 1.399462 0.000000 13 C 2.398356 1.393142 0.000000 14 C 2.894747 2.498133 1.493204 0.000000 15 C 2.486273 2.881831 2.523693 1.523502 0.000000 16 H 2.166169 3.393277 3.804413 3.509684 2.214494 17 H 1.100062 2.173995 3.399598 3.988903 3.461796 18 H 2.174024 1.100589 2.170817 3.476646 3.976439 19 H 3.399385 2.167158 1.102458 2.211638 3.515977 20 H 3.827376 3.385608 2.148527 1.122509 2.191326 21 H 2.931805 3.417826 3.234072 2.173008 1.125501 22 H 3.379993 3.831699 3.306126 2.171486 1.111789 23 H 3.497580 3.001974 2.125568 1.125759 2.164416 16 17 18 19 20 16 H 0.000000 17 H 2.512651 0.000000 18 H 4.306933 2.512158 0.000000 19 H 4.888145 4.312937 2.505984 0.000000 20 H 4.155645 4.925377 4.305477 2.496615 0.000000 21 H 2.609006 3.757387 4.439342 4.191207 2.938873 22 H 2.476631 4.297283 4.931046 4.195098 2.304860 23 H 4.237563 4.524470 3.838863 2.586841 1.796592 21 22 23 21 H 0.000000 22 H 1.804572 0.000000 23 H 2.257024 2.870233 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 0.322408 -0.715179 -1.022034 2 6 0 0.279810 0.693557 -0.999142 3 1 0 -0.064854 -1.361118 -1.813168 4 1 0 -0.167461 1.289129 -1.790348 5 6 0 1.510464 -1.123071 -0.221858 6 8 0 2.044229 -2.188540 0.041374 7 6 0 1.463818 1.155634 -0.226809 8 8 0 1.958184 2.242980 0.023055 9 8 0 2.132608 0.030472 0.295094 10 6 0 -1.254764 1.326422 0.377933 11 6 0 -0.906544 0.579286 1.502520 12 6 0 -0.965276 -0.815434 1.403526 13 6 0 -1.380819 -1.376580 0.198003 14 6 0 -2.402139 -0.674896 -0.635185 15 6 0 -2.366864 0.841503 -0.492539 16 1 0 -1.053763 2.410504 0.354803 17 1 0 -0.452827 1.056014 2.384001 18 1 0 -0.543931 -1.447721 2.199753 19 1 0 -1.280896 -2.461528 0.029723 20 1 0 -2.286220 -0.979078 -1.709458 21 1 0 -3.329825 1.194246 -0.028826 22 1 0 -2.284417 1.315757 -1.494717 23 1 0 -3.416532 -1.042954 -0.314446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502215 0.8403356 0.6436990 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 420.9303124417 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= 12.659864 Diff= 0.832D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.353810 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.255656 Diff=-0.902D+00 RMSDP= 0.250D-02. It= 4 PL= 0.442D-02 DiagD=F ESCF= -1.400430 Diff=-0.145D+00 RMSDP= 0.358D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.360025 Diff= 0.404D-01 RMSDP= 0.192D-03. It= 6 PL= 0.881D-03 DiagD=F ESCF= -1.360769 Diff=-0.744D-03 RMSDP= 0.255D-03. It= 7 PL= 0.171D-03 DiagD=F ESCF= -1.361578 Diff=-0.809D-03 RMSDP= 0.522D-04. It= 8 PL= 0.116D-03 DiagD=F ESCF= -1.361258 Diff= 0.320D-03 RMSDP= 0.391D-04. 3-point extrapolation. It= 9 PL= 0.819D-04 DiagD=F ESCF= -1.361282 Diff=-0.242D-04 RMSDP= 0.883D-04. It= 10 PL= 0.304D-03 DiagD=F ESCF= -1.361297 Diff=-0.147D-04 RMSDP= 0.467D-04. It= 11 PL= 0.949D-04 DiagD=F ESCF= -1.361269 Diff= 0.281D-04 RMSDP= 0.350D-04. It= 12 PL= 0.707D-04 DiagD=F ESCF= -1.361288 Diff=-0.194D-04 RMSDP= 0.921D-04. It= 13 PL= 0.156D-04 DiagD=F ESCF= -1.361368 Diff=-0.793D-04 RMSDP= 0.381D-05. It= 14 PL= 0.107D-04 DiagD=F ESCF= -1.361313 Diff= 0.543D-04 RMSDP= 0.282D-05. It= 15 PL= 0.770D-05 DiagD=F ESCF= -1.361313 Diff=-0.126D-06 RMSDP= 0.550D-05. It= 16 PL= 0.151D-05 DiagD=F ESCF= -1.361314 Diff=-0.310D-06 RMSDP= 0.756D-06. 4-point extrapolation. It= 17 PL= 0.154D-05 DiagD=F ESCF= -1.361313 Diff= 0.160D-06 RMSDP= 0.567D-06. It= 18 PL= 0.188D-05 DiagD=F ESCF= -1.361313 Diff= 0.454D-08 RMSDP= 0.386D-05. It= 19 PL= 0.196D-05 DiagD=F ESCF= -1.361314 Diff=-0.137D-06 RMSDP= 0.617D-06. It= 20 PL= 0.128D-05 DiagD=F ESCF= -1.361313 Diff= 0.129D-06 RMSDP= 0.466D-06. 3-point extrapolation. It= 21 PL= 0.904D-06 DiagD=F ESCF= -1.361313 Diff=-0.339D-08 RMSDP= 0.132D-05. It= 22 PL= 0.386D-05 DiagD=F ESCF= -1.361313 Diff=-0.124D-08 RMSDP= 0.527D-06. It= 23 PL= 0.104D-05 DiagD=F ESCF= -1.361313 Diff= 0.253D-08 RMSDP= 0.398D-06. It= 24 PL= 0.760D-06 DiagD=F ESCF= -1.361313 Diff=-0.250D-08 RMSDP= 0.122D-05. It= 25 PL= 0.990D-07 DiagD=F ESCF= -1.361314 Diff=-0.134D-07 RMSDP= 0.175D-07. Energy= -0.050028329477 NIter= 26. Dipole moment= -2.307763 -0.059804 -0.743077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001952859 0.002505455 0.002608448 2 6 0.006468471 0.001242794 -0.002651168 3 1 0.000232626 0.000345909 0.000572862 4 1 -0.005942482 -0.002393514 0.000295798 5 6 0.000903246 -0.000043248 0.002005689 6 8 -0.000332430 0.000613202 0.000904320 7 6 -0.000242184 0.000964437 0.002032454 8 8 -0.000058964 0.000565145 0.000808519 9 8 0.000089377 -0.000873301 -0.003277988 10 6 -0.000609300 0.001009382 0.004353561 11 6 0.002162571 -0.001779621 -0.002778579 12 6 0.000158198 -0.002135647 -0.001651149 13 6 -0.001484711 0.000999092 0.001619279 14 6 0.001358938 0.001883226 -0.000627306 15 6 0.002439135 0.005043848 -0.001380196 16 1 0.000553461 -0.000380495 -0.000783449 17 1 0.000019292 -0.000173424 -0.000959697 18 1 -0.000258229 0.000076920 0.000059984 19 1 -0.000637572 -0.000072405 -0.000709199 20 1 -0.001602734 -0.000263567 -0.000367216 21 1 0.000160354 -0.000867875 0.000132025 22 1 -0.001992969 -0.006764121 -0.000363895 23 1 0.000568764 0.000497807 0.000156903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006764121 RMS 0.002006707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028866860 RMS 0.003559483 Search for a saddle point. Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.22403 -0.00034 0.00317 0.00509 0.00970 Eigenvalues --- 0.01286 0.01386 0.02131 0.02505 0.02877 Eigenvalues --- 0.03061 0.03418 0.03922 0.04375 0.04649 Eigenvalues --- 0.05266 0.05631 0.05929 0.06427 0.06784 Eigenvalues --- 0.07959 0.08432 0.09888 0.10025 0.10611 Eigenvalues --- 0.11167 0.11318 0.11546 0.12494 0.13221 Eigenvalues --- 0.16281 0.16887 0.17152 0.18363 0.25351 Eigenvalues --- 0.29372 0.29543 0.29899 0.31316 0.32354 Eigenvalues --- 0.33055 0.33338 0.35169 0.35410 0.35764 Eigenvalues --- 0.36725 0.36914 0.38736 0.40169 0.41374 Eigenvalues --- 0.41837 0.44712 0.46475 0.53544 0.58073 Eigenvalues --- 0.66106 0.70831 0.87188 1.07734 1.19129 Eigenvalues --- 1.20671 1.41006 5.809961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.25810 0.02322 -0.00582 -0.00167 0.01693 R6 R7 R8 R9 R10 1 0.09516 0.00610 -0.00094 0.00448 -0.00295 R11 R12 R13 R14 R15 1 0.23819 0.04694 0.02288 -0.23778 -0.00366 R16 R17 R18 R19 R20 1 0.17618 0.00043 0.02225 0.00257 -0.02444 R21 R22 R23 R24 A1 1 0.00219 -0.00288 -0.00435 -0.05836 0.00191 A2 A3 A4 A5 A6 1 -0.03339 -0.04088 -0.14946 -0.04948 0.08176 A7 A8 A9 A10 A11 1 -0.18585 -0.01726 0.02375 -0.00689 -0.01689 A12 A13 A14 A15 A16 1 0.02182 -0.00496 0.02761 -0.01208 -0.06812 A17 A18 A19 A20 A21 1 -0.01372 -0.06401 -0.01625 0.06791 -0.04889 A22 A23 A24 A25 A26 1 0.05612 -0.01550 0.06094 -0.05797 -0.03133 A27 A28 A29 A30 A31 1 -0.08307 -0.02035 0.08139 0.04348 0.01653 A32 A33 A34 A35 A36 1 -0.03309 -0.03709 0.09009 -0.12417 0.00686 A37 A38 A39 D1 D2 1 0.03290 0.03685 -0.19952 0.00626 0.19258 D3 D4 D5 D6 D7 1 -0.15817 0.02816 0.04058 0.02381 -0.09831 D8 D9 D10 D11 D12 1 -0.11508 0.19536 -0.06987 -0.07414 -0.07192 D13 D14 D15 D16 D17 1 0.19260 0.19483 -0.00027 -0.07135 -0.08497 D18 D19 D20 D21 D22 1 0.09099 0.09294 0.21485 0.13545 -0.01762 D23 D24 D25 D26 D27 1 -0.09702 -0.20194 -0.15461 -0.12641 0.03629 D28 D29 D30 D31 D32 1 0.08362 0.11182 -0.05734 -0.11509 0.02952 D33 D34 D35 D36 D37 1 -0.02823 -0.13828 -0.05214 -0.08742 -0.00129 D38 D39 D40 D41 D42 1 0.13893 0.11923 0.11372 0.04897 0.02927 D43 D44 D45 D46 D47 1 0.02376 0.03402 -0.06079 -0.12906 0.08965 D48 D49 D50 D51 D52 1 -0.00516 -0.07343 0.09537 0.00056 -0.06771 D53 D54 D55 1 -0.12536 -0.01523 -0.06374 RFO step: Lambda0=6.607769166D-05 Lambda=-2.61679890D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.06094382 RMS(Int)= 0.00123535 Iteration 2 RMS(Cart)= 0.00362627 RMS(Int)= 0.00014874 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00014871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66369 -0.00104 0.00000 -0.00075 -0.00069 2.66300 R2 2.06413 -0.00005 0.00000 0.00402 0.00402 2.06815 R3 2.81444 -0.00062 0.00000 0.00374 0.00373 2.81817 R4 2.05343 0.00665 0.00000 0.01561 0.01561 2.06904 R5 2.81048 0.00026 0.00000 -0.00091 -0.00086 2.80962 R6 4.03960 -0.00257 0.00000 0.07303 0.07303 4.11263 R7 2.30626 -0.00029 0.00000 -0.00037 -0.00037 2.30589 R8 2.66241 0.00033 0.00000 -0.00146 -0.00152 2.66090 R9 2.30605 -0.00007 0.00000 -0.00018 -0.00018 2.30586 R10 2.66287 0.00047 0.00000 0.00342 0.00338 2.66625 R11 2.63491 -0.00156 0.00000 0.00315 0.00312 2.63803 R12 2.82173 -0.00129 0.00000 0.00127 0.00118 2.82291 R13 2.08399 -0.00037 0.00000 -0.00037 -0.00037 2.08362 R14 2.64460 -0.00138 0.00000 -0.01504 -0.01505 2.62955 R15 2.07882 -0.00005 0.00000 0.00021 0.00021 2.07902 R16 2.63266 -0.00251 0.00000 0.00812 0.00814 2.64080 R17 2.07981 -0.00006 0.00000 -0.00044 -0.00044 2.07937 R18 2.82175 -0.00091 0.00000 0.00403 0.00412 2.82587 R19 2.08334 -0.00054 0.00000 -0.00001 -0.00001 2.08334 R20 2.87900 -0.00050 0.00000 -0.00657 -0.00656 2.87244 R21 2.12123 -0.00022 0.00000 0.00218 0.00218 2.12341 R22 2.12738 0.00032 0.00000 -0.00260 -0.00260 2.12478 R23 2.12689 0.00003 0.00000 0.00015 0.00015 2.12704 R24 2.10098 0.00307 0.00000 0.00365 0.00365 2.10463 A1 2.20441 -0.00006 0.00000 0.00658 0.00655 2.21096 A2 1.86408 0.00086 0.00000 0.00127 0.00129 1.86536 A3 2.10598 -0.00039 0.00000 -0.00568 -0.00564 2.10034 A4 2.15123 0.00307 0.00000 0.02559 0.02550 2.17672 A5 1.87013 -0.00040 0.00000 -0.00143 -0.00163 1.86850 A6 2.13592 -0.00087 0.00000 -0.00549 -0.00592 2.13000 A7 1.88994 -0.01785 0.00000 -0.03121 -0.03121 1.85873 A8 2.35163 0.00026 0.00000 -0.00095 -0.00092 2.35071 A9 1.90197 -0.00012 0.00000 -0.00208 -0.00223 1.89974 A10 2.02922 -0.00013 0.00000 0.00266 0.00269 2.03190 A11 2.35419 -0.00012 0.00000 0.00111 0.00110 2.35529 A12 1.89874 0.00029 0.00000 -0.00010 -0.00016 1.89858 A13 2.03015 -0.00016 0.00000 -0.00120 -0.00122 2.02894 A14 1.88419 -0.00039 0.00000 -0.00120 -0.00142 1.88276 A15 2.07392 0.00161 0.00000 -0.00011 -0.00025 2.07367 A16 2.09225 0.00009 0.00000 -0.00294 -0.00292 2.08933 A17 2.02947 -0.00078 0.00000 0.00295 0.00307 2.03254 A18 2.05611 -0.00013 0.00000 -0.00192 -0.00196 2.05416 A19 2.11422 -0.00006 0.00000 -0.00396 -0.00396 2.11027 A20 2.10121 0.00013 0.00000 0.00594 0.00597 2.10718 A21 2.06594 -0.00065 0.00000 -0.00670 -0.00667 2.05926 A22 2.10054 0.00005 0.00000 0.00615 0.00613 2.10667 A23 2.10460 0.00053 0.00000 0.00021 0.00021 2.10481 A24 2.09160 0.00169 0.00000 0.00802 0.00808 2.09968 A25 2.09606 -0.00051 0.00000 -0.00689 -0.00697 2.08909 A26 2.02559 -0.00061 0.00000 -0.00754 -0.00765 2.01794 A27 1.98193 -0.00053 0.00000 -0.01088 -0.01118 1.97075 A28 1.91350 -0.00016 0.00000 -0.01057 -0.01131 1.90220 A29 1.87938 0.00090 0.00000 0.00927 0.00932 1.88869 A30 1.93578 -0.00086 0.00000 -0.02780 -0.02818 1.90760 A31 1.89611 0.00046 0.00000 0.02084 0.02093 1.91704 A32 1.85159 0.00032 0.00000 0.02323 0.02348 1.87507 A33 1.97694 -0.00091 0.00000 0.00045 0.00066 1.97760 A34 1.87052 0.00126 0.00000 0.00051 0.00033 1.87085 A35 1.90893 -0.00256 0.00000 -0.04134 -0.04133 1.86760 A36 1.90786 0.00052 0.00000 -0.00395 -0.00399 1.90386 A37 1.91973 -0.00035 0.00000 0.04690 0.04688 1.96661 A38 1.87669 0.00228 0.00000 -0.00413 -0.00458 1.87211 A39 1.76480 -0.02887 0.00000 -0.01154 -0.01154 1.75325 D1 0.01163 0.00116 0.00000 0.03007 0.03027 0.04190 D2 -2.61964 -0.00174 0.00000 -0.00146 -0.00158 -2.62122 D3 2.66447 0.00193 0.00000 0.03262 0.03293 2.69740 D4 0.03321 -0.00097 0.00000 0.00109 0.00108 0.03429 D5 -3.08107 -0.00060 0.00000 0.03479 0.03478 -3.04628 D6 0.02929 -0.00025 0.00000 0.01894 0.01898 0.04827 D7 -0.39495 0.00020 0.00000 0.04116 0.04119 -0.35376 D8 2.71541 0.00055 0.00000 0.02531 0.02538 2.74079 D9 1.40960 -0.00681 0.00000 0.01596 0.01586 1.42546 D10 -2.31756 -0.00309 0.00000 0.05533 0.05542 -2.26213 D11 3.03967 0.00208 0.00000 -0.03589 -0.03600 3.00368 D12 -0.08532 0.00188 0.00000 -0.02070 -0.02070 -0.10602 D13 0.40292 -0.00220 0.00000 -0.07822 -0.07802 0.32490 D14 -2.72207 -0.00240 0.00000 -0.06302 -0.06272 -2.78479 D15 0.15788 -0.00678 0.00000 -0.07407 -0.07407 0.08381 D16 -0.08290 0.00146 0.00000 -0.03187 -0.03186 -0.11476 D17 3.03395 0.00175 0.00000 -0.04448 -0.04446 2.98949 D18 0.10350 -0.00205 0.00000 0.03265 0.03271 0.13621 D19 -3.02497 -0.00220 0.00000 0.04464 0.04476 -2.98021 D20 0.64105 -0.00094 0.00000 0.00638 0.00624 0.64730 D21 -2.66331 -0.00129 0.00000 0.00731 0.00722 -2.65610 D22 -2.95378 0.00113 0.00000 0.00689 0.00678 -2.94701 D23 0.02504 0.00077 0.00000 0.00783 0.00775 0.03279 D24 -0.64624 0.00087 0.00000 -0.02078 -0.02087 -0.66710 D25 1.45939 0.00182 0.00000 -0.02509 -0.02523 1.43417 D26 -2.79430 0.00387 0.00000 -0.05110 -0.05106 -2.84535 D27 2.93261 -0.00131 0.00000 -0.01980 -0.01989 2.91273 D28 -1.24494 -0.00036 0.00000 -0.02411 -0.02425 -1.26919 D29 0.78455 0.00168 0.00000 -0.05012 -0.05008 0.73448 D30 -0.01248 0.00047 0.00000 0.00882 0.00875 -0.00373 D31 2.96352 0.00001 0.00000 0.00652 0.00649 2.97001 D32 -2.99257 0.00084 0.00000 0.00885 0.00875 -2.98382 D33 -0.01657 0.00038 0.00000 0.00655 0.00648 -0.01008 D34 -0.58440 0.00038 0.00000 -0.01455 -0.01456 -0.59896 D35 2.96552 -0.00106 0.00000 0.00504 0.00503 2.97055 D36 2.72318 0.00089 0.00000 -0.01283 -0.01287 2.71030 D37 -0.01008 -0.00055 0.00000 0.00676 0.00671 -0.00337 D38 0.52589 -0.00053 0.00000 -0.00038 -0.00046 0.52544 D39 2.70195 -0.00218 0.00000 -0.05318 -0.05313 2.64882 D40 -1.57419 -0.00140 0.00000 -0.02619 -0.02622 -1.60041 D41 -3.00811 0.00085 0.00000 -0.01925 -0.01932 -3.02743 D42 -0.83206 -0.00080 0.00000 -0.07205 -0.07199 -0.90405 D43 1.17499 -0.00003 0.00000 -0.04506 -0.04508 1.12991 D44 0.07107 0.00000 0.00000 0.01692 0.01696 0.08803 D45 -2.01328 -0.00136 0.00000 0.01870 0.01888 -1.99440 D46 2.21315 -0.00423 0.00000 -0.00152 -0.00142 2.21173 D47 -2.09294 0.00130 0.00000 0.06093 0.06063 -2.03231 D48 2.10590 -0.00007 0.00000 0.06272 0.06255 2.16845 D49 0.04915 -0.00294 0.00000 0.04249 0.04225 0.09140 D50 2.16166 0.00112 0.00000 0.03617 0.03616 2.19782 D51 0.07732 -0.00024 0.00000 0.03796 0.03807 0.11539 D52 -1.97944 -0.00311 0.00000 0.01773 0.01778 -1.96166 D53 0.68502 -0.00101 0.00000 0.06862 0.06816 0.75319 D54 -1.49663 0.00215 0.00000 0.06451 0.06490 -1.43172 D55 2.71060 0.00038 0.00000 0.04534 0.04541 2.75601 Item Value Threshold Converged? Maximum Force 0.028867 0.000450 NO RMS Force 0.003559 0.000300 NO Maximum Displacement 0.232295 0.001800 NO RMS Displacement 0.058888 0.001200 NO Predicted change in Energy=-1.014364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794348 1.080863 -0.254561 2 6 0 -0.604022 0.906558 -0.259290 3 1 0 1.550957 0.293988 -0.176322 4 1 0 -1.112783 -0.056301 -0.145925 5 6 0 1.078224 2.324798 -1.026608 6 8 0 2.093001 2.889241 -1.401541 7 6 0 -1.178474 2.011361 -1.071665 8 8 0 -2.289316 2.279053 -1.499784 9 8 0 -0.143069 2.903572 -1.421790 10 6 0 -1.358435 1.593248 1.632830 11 6 0 -0.749683 2.848801 1.675018 12 6 0 0.641066 2.893189 1.685477 13 6 0 1.336096 1.681153 1.657751 14 6 0 0.781452 0.477310 2.350069 15 6 0 -0.737955 0.466429 2.392293 16 1 0 -2.441046 1.517111 1.438157 17 1 0 -1.340580 3.767945 1.546980 18 1 0 1.173718 3.847338 1.556378 19 1 0 2.427486 1.680860 1.501954 20 1 0 1.144943 -0.446755 1.824148 21 1 0 -1.077058 0.559323 3.461549 22 1 0 -1.172002 -0.476455 1.988624 23 1 0 1.192440 0.453116 3.396369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409200 0.000000 3 H 1.094418 2.241888 0.000000 4 H 2.223082 1.094891 2.686845 0.000000 5 C 1.491313 2.330265 2.251811 3.353468 0.000000 6 O 2.504455 3.536906 2.920670 4.530987 1.220223 7 C 2.329273 1.486788 3.346760 2.266393 2.278807 8 O 3.534858 2.502555 4.521032 2.944664 3.400928 9 O 2.358695 2.356258 3.351245 3.365862 1.408085 10 C 2.908480 2.149604 3.664105 2.438304 3.680364 11 C 3.038571 2.745009 3.904801 3.447795 3.303726 12 C 2.659280 3.046156 3.324161 3.889667 2.805277 13 C 2.076242 2.835331 2.309592 3.502713 2.772465 14 C 2.673676 2.985389 2.647338 3.178498 3.860471 15 C 3.119506 2.691197 3.444798 2.618452 4.294289 16 H 3.677415 2.574638 4.476456 2.597927 4.371806 17 H 3.876065 3.463043 4.837265 4.188398 3.815317 18 H 3.328184 3.886541 3.971254 4.833665 2.999844 19 H 2.472343 3.590483 2.346982 4.273960 2.937480 20 H 2.603376 3.038264 2.171503 3.021749 3.976527 21 H 4.193285 3.766826 4.495661 3.659800 5.282584 22 H 3.365064 2.699711 3.563015 2.176312 4.690646 23 H 3.725834 4.098381 3.594159 4.256924 4.804057 6 7 8 9 10 6 O 0.000000 7 C 3.403240 0.000000 8 O 4.425685 1.220211 0.000000 9 O 2.236207 1.410919 2.236623 0.000000 10 C 4.774873 2.742534 3.339182 3.539035 0.000000 11 C 4.188998 2.903349 3.574136 3.156138 1.395984 12 C 3.411424 3.419090 4.371520 3.204698 2.385503 13 C 3.375152 3.725830 4.844701 3.628473 2.696080 14 C 4.648887 4.231180 5.243783 4.579128 2.517710 15 C 5.317659 3.818360 4.565149 4.565171 1.493821 16 H 5.523062 2.852644 3.038926 3.922024 1.102607 17 H 4.610356 3.157399 3.521316 3.315837 2.176464 18 H 3.242271 3.976208 4.877730 3.390296 3.390953 19 H 3.162649 4.442487 5.622854 4.080571 3.789195 20 H 4.736323 4.452677 5.502062 4.839399 3.234984 21 H 6.255193 4.761168 5.389050 5.496803 2.119525 22 H 5.786309 3.943937 4.583688 4.910622 2.108321 23 H 5.455792 5.292701 6.279250 5.568032 3.304079 11 12 13 14 15 11 C 0.000000 12 C 1.391497 0.000000 13 C 2.390434 1.397450 0.000000 14 C 2.902419 2.509554 1.495384 0.000000 15 C 2.488034 2.879314 2.513323 1.520032 0.000000 16 H 2.165689 3.384402 3.787075 3.506745 2.216941 17 H 1.100172 2.170553 3.395816 3.997031 3.460884 18 H 2.170397 1.100357 2.174627 3.484381 3.972882 19 H 3.389461 2.166730 1.102454 2.208452 3.505362 20 H 3.804279 3.380585 2.142947 1.123662 2.168409 21 H 2.922426 3.399016 3.214887 2.167065 1.125580 22 H 3.366605 3.838440 3.324952 2.203700 1.113722 23 H 3.531883 3.030697 2.133426 1.124385 2.175953 16 17 18 19 20 16 H 0.000000 17 H 2.507812 0.000000 18 H 4.302378 2.515569 0.000000 19 H 4.871703 4.307700 2.503702 0.000000 20 H 4.106712 4.900852 4.302531 2.505089 0.000000 21 H 2.621438 3.745701 4.416640 4.168895 2.937782 22 H 2.426477 4.270644 4.938059 4.224591 2.322966 23 H 4.262499 4.563390 3.860915 2.573228 1.812155 21 22 23 21 H 0.000000 22 H 1.803153 0.000000 23 H 2.272916 2.904555 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 0.267154 -0.703422 -1.036924 2 6 0 0.238683 0.705450 -1.026263 3 1 0 -0.120512 -1.359190 -1.822694 4 1 0 -0.218117 1.325817 -1.804251 5 6 0 1.445123 -1.118850 -0.222170 6 8 0 1.981488 -2.185699 0.029005 7 6 0 1.421667 1.159682 -0.248601 8 8 0 1.945310 2.239474 -0.027777 9 8 0 2.058458 0.031426 0.310173 10 6 0 -1.235199 1.322265 0.411795 11 6 0 -0.814114 0.562811 1.504813 12 6 0 -0.839866 -0.822660 1.378042 13 6 0 -1.288683 -1.362390 0.169687 14 6 0 -2.371314 -0.681281 -0.605022 15 6 0 -2.378619 0.826394 -0.411737 16 1 0 -1.058228 2.410531 0.401840 17 1 0 -0.334283 1.039146 2.372711 18 1 0 -0.372360 -1.465267 2.139146 19 1 0 -1.170375 -2.441229 -0.023998 20 1 0 -2.242372 -0.915108 -1.696496 21 1 0 -3.325135 1.124742 0.119324 22 1 0 -2.351102 1.383067 -1.375964 23 1 0 -3.358550 -1.112114 -0.282551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579414 0.8774497 0.6653188 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8817839978 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= 12.693619 Diff= 0.836D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.337122 Diff=-0.130D+02 RMSDP= 0.526D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.244883 Diff=-0.908D+00 RMSDP= 0.257D-02. It= 4 PL= 0.481D-02 DiagD=F ESCF= -1.394347 Diff=-0.149D+00 RMSDP= 0.423D-03. It= 5 PL= 0.182D-02 DiagD=F ESCF= -1.353587 Diff= 0.408D-01 RMSDP= 0.259D-03. It= 6 PL= 0.119D-02 DiagD=F ESCF= -1.354814 Diff=-0.123D-02 RMSDP= 0.386D-03. It= 7 PL= 0.223D-03 DiagD=F ESCF= -1.356561 Diff=-0.175D-02 RMSDP= 0.806D-04. It= 8 PL= 0.179D-03 DiagD=F ESCF= -1.355870 Diff= 0.691D-03 RMSDP= 0.603D-04. 3-point extrapolation. It= 9 PL= 0.130D-03 DiagD=F ESCF= -1.355928 Diff=-0.584D-04 RMSDP= 0.155D-03. It= 10 PL= 0.521D-03 DiagD=F ESCF= -1.355955 Diff=-0.262D-04 RMSDP= 0.698D-04. It= 11 PL= 0.153D-03 DiagD=F ESCF= -1.355902 Diff= 0.522D-04 RMSDP= 0.526D-04. It= 12 PL= 0.111D-03 DiagD=F ESCF= -1.355947 Diff=-0.443D-04 RMSDP= 0.144D-03. It= 13 PL= 0.104D-04 DiagD=F ESCF= -1.356142 Diff=-0.195D-03 RMSDP= 0.430D-05. It= 14 PL= 0.991D-05 DiagD=F ESCF= -1.356004 Diff= 0.138D-03 RMSDP= 0.316D-05. It= 15 PL= 0.692D-05 DiagD=F ESCF= -1.356005 Diff=-0.162D-06 RMSDP= 0.607D-05. It= 16 PL= 0.190D-05 DiagD=F ESCF= -1.356005 Diff=-0.386D-06 RMSDP= 0.871D-06. 4-point extrapolation. It= 17 PL= 0.154D-05 DiagD=F ESCF= -1.356005 Diff= 0.195D-06 RMSDP= 0.650D-06. It= 18 PL= 0.218D-05 DiagD=F ESCF= -1.356005 Diff= 0.571D-09 RMSDP= 0.341D-05. It= 19 PL= 0.127D-05 DiagD=F ESCF= -1.356005 Diff=-0.118D-06 RMSDP= 0.497D-06. It= 20 PL= 0.914D-06 DiagD=F ESCF= -1.356005 Diff= 0.107D-06 RMSDP= 0.376D-06. 3-point extrapolation. It= 21 PL= 0.691D-06 DiagD=F ESCF= -1.356005 Diff=-0.220D-08 RMSDP= 0.102D-05. It= 22 PL= 0.289D-05 DiagD=F ESCF= -1.356005 Diff=-0.906D-09 RMSDP= 0.428D-06. It= 23 PL= 0.786D-06 DiagD=F ESCF= -1.356005 Diff= 0.175D-08 RMSDP= 0.323D-06. It= 24 PL= 0.586D-06 DiagD=F ESCF= -1.356005 Diff=-0.162D-08 RMSDP= 0.929D-06. It= 25 PL= 0.804D-07 DiagD=F ESCF= -1.356005 Diff=-0.798D-08 RMSDP= 0.230D-07. Energy= -0.049833231727 NIter= 26. Dipole moment= -2.334594 -0.067300 -0.690617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013810862 0.005768448 0.010519696 2 6 -0.014212306 0.001200441 0.006592907 3 1 -0.001141297 -0.002482408 -0.005562477 4 1 -0.000822160 0.001909953 -0.002347444 5 6 -0.001249402 -0.001823622 -0.003546955 6 8 0.000429719 0.001551727 0.001688428 7 6 0.001137561 -0.001836790 -0.000585639 8 8 -0.001008899 0.001440052 0.001445743 9 8 0.000403854 -0.001005694 -0.003948402 10 6 0.000512265 -0.007057104 -0.004388154 11 6 0.006160419 0.006822108 -0.001137510 12 6 -0.006922486 0.006681083 0.002329461 13 6 0.003100354 -0.008504081 -0.006051914 14 6 -0.000432080 -0.000266706 -0.002175288 15 6 -0.004715776 0.007041677 0.001788787 16 1 0.000328151 -0.000577407 -0.000624703 17 1 0.000004230 0.000110792 -0.000341268 18 1 0.000147200 0.000257794 0.000731632 19 1 0.001432678 0.001105246 0.001884929 20 1 0.000821220 -0.000812635 0.002432142 21 1 0.000013788 -0.001105957 0.000574938 22 1 0.002800784 -0.008156916 0.001055039 23 1 -0.000598679 -0.000259999 -0.000333948 ------------------------------------------------------------------- Cartesian Forces: Max 0.014212306 RMS 0.004212801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022089263 RMS 0.003097437 Search for a saddle point. Step number 17 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.22631 -0.00738 0.00464 0.00741 0.01054 Eigenvalues --- 0.01298 0.01396 0.02103 0.02604 0.02930 Eigenvalues --- 0.03140 0.03589 0.04298 0.04402 0.04643 Eigenvalues --- 0.05263 0.05619 0.05987 0.06290 0.07044 Eigenvalues --- 0.07944 0.08784 0.09855 0.10016 0.10640 Eigenvalues --- 0.11143 0.11297 0.11527 0.12699 0.13249 Eigenvalues --- 0.16312 0.17005 0.17193 0.18345 0.25466 Eigenvalues --- 0.29378 0.29714 0.30088 0.31335 0.32353 Eigenvalues --- 0.33089 0.33335 0.35192 0.35408 0.35765 Eigenvalues --- 0.36741 0.36952 0.38708 0.40166 0.41365 Eigenvalues --- 0.41854 0.44694 0.46519 0.53530 0.58112 Eigenvalues --- 0.66059 0.70989 0.87176 1.07717 1.19127 Eigenvalues --- 1.20673 1.41070 5.806681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.25435 0.02458 -0.00306 0.00478 0.01552 R6 R7 R8 R9 R10 1 0.15681 0.00592 -0.00118 0.00440 -0.00109 R11 R12 R13 R14 R15 1 0.23662 0.04655 0.02212 -0.24082 -0.00347 R16 R17 R18 R19 R20 1 0.17980 0.00025 0.02474 0.00290 -0.02719 R21 R22 R23 R24 A1 1 0.00345 -0.00464 -0.00340 -0.05944 0.00568 A2 A3 A4 A5 A6 1 -0.03472 -0.03985 -0.12444 -0.04786 0.07846 A7 A8 A9 A10 A11 1 -0.19621 -0.01756 0.02183 -0.00534 -0.01498 A12 A13 A14 A15 A16 1 0.01893 -0.00433 0.02491 -0.01764 -0.06668 A17 A18 A19 A20 A21 1 -0.00943 -0.06421 -0.01693 0.06989 -0.04999 A22 A23 A24 A25 A26 1 0.05790 -0.01600 0.06045 -0.06099 -0.03484 A27 A28 A29 A30 A31 1 -0.08793 -0.02718 0.08468 0.02462 0.02722 A32 A33 A34 A35 A36 1 -0.01865 -0.03529 0.08512 -0.13503 0.00318 A37 A38 A39 D1 D2 1 0.05401 0.03306 -0.21235 0.01922 0.18489 D3 D4 D5 D6 D7 1 -0.14031 0.02536 0.07395 0.04407 -0.05827 D8 D9 D10 D11 D12 1 -0.08815 0.19739 -0.03544 -0.10276 -0.08728 D13 D14 D15 D16 D17 1 0.12413 0.13961 -0.02933 -0.10212 -0.12639 D18 D19 D20 D21 D22 1 0.12013 0.13267 0.21634 0.14488 -0.01408 D23 D24 D25 D26 D27 1 -0.08554 -0.21923 -0.17888 -0.16507 0.01840 D28 D29 D30 D31 D32 1 0.05875 0.07256 -0.04914 -0.10508 0.03061 D33 D34 D35 D36 D37 1 -0.02533 -0.14762 -0.04507 -0.09916 0.00339 D38 D39 D40 D41 D42 1 0.13269 0.08630 0.09597 0.02674 -0.01965 D43 D44 D45 D46 D47 1 -0.00999 0.05084 -0.03626 -0.11366 0.12690 D48 D49 D50 D51 D52 1 0.03981 -0.03760 0.11909 0.03200 -0.04541 D53 D54 D55 1 -0.09566 0.01132 -0.04698 RFO step: Lambda0=1.177613768D-03 Lambda=-7.38991536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.03138874 RMS(Int)= 0.00046893 Iteration 2 RMS(Cart)= 0.00112321 RMS(Int)= 0.00010577 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00010577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66300 0.01147 0.00000 0.00146 0.00148 2.66448 R2 2.06815 0.00060 0.00000 0.00121 0.00121 2.06936 R3 2.81817 0.00094 0.00000 0.00016 0.00015 2.81832 R4 2.06904 0.00094 0.00000 0.00420 0.00420 2.07324 R5 2.80962 -0.00037 0.00000 -0.00052 -0.00050 2.80912 R6 4.11263 -0.00333 0.00000 -0.08358 -0.08358 4.02905 R7 2.30589 0.00056 0.00000 0.00012 0.00012 2.30600 R8 2.66090 0.00080 0.00000 -0.00124 -0.00126 2.65963 R9 2.30586 0.00073 0.00000 -0.00011 -0.00011 2.30576 R10 2.66625 0.00099 0.00000 0.00027 0.00027 2.66652 R11 2.63803 0.00754 0.00000 0.00533 0.00535 2.64337 R12 2.82291 0.00099 0.00000 0.00242 0.00244 2.82536 R13 2.08362 -0.00017 0.00000 0.00062 0.00062 2.08424 R14 2.62955 -0.00326 0.00000 -0.00708 -0.00704 2.62251 R15 2.07902 0.00013 0.00000 0.00055 0.00055 2.07957 R16 2.64080 0.00775 0.00000 0.00138 0.00140 2.64219 R17 2.07937 0.00021 0.00000 -0.00013 -0.00013 2.07924 R18 2.82587 0.00072 0.00000 -0.00202 -0.00208 2.82379 R19 2.08334 0.00115 0.00000 -0.00067 -0.00067 2.08267 R20 2.87244 0.00085 0.00000 -0.00180 -0.00184 2.87060 R21 2.12341 -0.00020 0.00000 -0.00023 -0.00023 2.12318 R22 2.12478 -0.00052 0.00000 0.00059 0.00059 2.12537 R23 2.12704 0.00045 0.00000 -0.00254 -0.00254 2.12449 R24 2.10463 0.00093 0.00000 0.00940 0.00940 2.11403 A1 2.21096 -0.00026 0.00000 0.00234 0.00234 2.21330 A2 1.86536 -0.00193 0.00000 -0.00016 -0.00018 1.86518 A3 2.10034 0.00028 0.00000 -0.00290 -0.00289 2.09745 A4 2.17672 0.00117 0.00000 -0.00670 -0.00674 2.16999 A5 1.86850 -0.00102 0.00000 0.00056 0.00051 1.86901 A6 2.13000 -0.00081 0.00000 -0.00152 -0.00158 2.12842 A7 1.85873 -0.00550 0.00000 -0.00662 -0.00662 1.85211 A8 2.35071 -0.00025 0.00000 -0.00128 -0.00126 2.34945 A9 1.89974 0.00085 0.00000 0.00041 0.00035 1.90009 A10 2.03190 -0.00059 0.00000 0.00120 0.00122 2.03312 A11 2.35529 -0.00019 0.00000 0.00067 0.00065 2.35594 A12 1.89858 0.00086 0.00000 0.00001 -0.00003 1.89855 A13 2.02894 -0.00068 0.00000 -0.00034 -0.00035 2.02858 A14 1.88276 0.00139 0.00000 0.00212 0.00204 1.88480 A15 2.07367 0.00029 0.00000 0.00731 0.00713 2.08080 A16 2.08933 0.00015 0.00000 -0.01043 -0.01043 2.07890 A17 2.03254 -0.00043 0.00000 -0.00333 -0.00325 2.02928 A18 2.05416 -0.00002 0.00000 0.00247 0.00243 2.05658 A19 2.11027 0.00024 0.00000 -0.00462 -0.00462 2.10565 A20 2.10718 -0.00013 0.00000 0.00062 0.00063 2.10781 A21 2.05926 -0.00044 0.00000 -0.00877 -0.00882 2.05044 A22 2.10667 0.00030 0.00000 0.00496 0.00500 2.11167 A23 2.10481 0.00007 0.00000 0.00247 0.00246 2.10727 A24 2.09968 -0.00091 0.00000 -0.00514 -0.00538 2.09430 A25 2.08909 -0.00017 0.00000 0.00579 0.00584 2.09493 A26 2.01794 0.00056 0.00000 0.00177 0.00196 2.01990 A27 1.97075 0.00169 0.00000 0.00839 0.00795 1.97870 A28 1.90220 -0.00041 0.00000 0.00140 0.00158 1.90378 A29 1.88869 0.00026 0.00000 -0.01200 -0.01190 1.87679 A30 1.90760 0.00059 0.00000 -0.01046 -0.01042 1.89718 A31 1.91704 -0.00166 0.00000 0.00516 0.00539 1.92244 A32 1.87507 -0.00057 0.00000 0.00760 0.00756 1.88263 A33 1.97760 -0.00126 0.00000 -0.01266 -0.01283 1.96476 A34 1.87085 0.00335 0.00000 0.01673 0.01682 1.88767 A35 1.86760 -0.00094 0.00000 -0.02704 -0.02683 1.84077 A36 1.90386 -0.00097 0.00000 0.00838 0.00847 1.91233 A37 1.96661 -0.00093 0.00000 0.02388 0.02370 1.99031 A38 1.87211 0.00110 0.00000 -0.00976 -0.00989 1.86222 A39 1.75325 -0.02209 0.00000 0.03482 0.03482 1.78807 D1 0.04190 0.00120 0.00000 -0.01110 -0.01108 0.03082 D2 -2.62122 0.00289 0.00000 0.00470 0.00470 -2.61652 D3 2.69740 -0.00284 0.00000 -0.01363 -0.01362 2.68378 D4 0.03429 -0.00115 0.00000 0.00217 0.00216 0.03645 D5 -3.04628 0.00026 0.00000 -0.02406 -0.02406 -3.07034 D6 0.04827 0.00048 0.00000 -0.01448 -0.01447 0.03379 D7 -0.35376 -0.00360 0.00000 -0.02472 -0.02471 -0.37847 D8 2.74079 -0.00338 0.00000 -0.01514 -0.01513 2.72566 D9 1.42546 0.00198 0.00000 0.00396 0.00394 1.42941 D10 -2.26213 0.00011 0.00000 -0.01387 -0.01385 -2.27598 D11 3.00368 0.00103 0.00000 0.02522 0.02521 3.02889 D12 -0.10602 0.00146 0.00000 0.01087 0.01086 -0.09515 D13 0.32490 0.00200 0.00000 0.04226 0.04227 0.36718 D14 -2.78479 0.00243 0.00000 0.02791 0.02793 -2.75686 D15 0.08381 -0.00423 0.00000 -0.01064 -0.01064 0.07317 D16 -0.11476 0.00032 0.00000 0.02120 0.02120 -0.09356 D17 2.98949 0.00050 0.00000 0.02873 0.02875 3.01824 D18 0.13621 -0.00095 0.00000 -0.01987 -0.01987 0.11634 D19 -2.98021 -0.00061 0.00000 -0.03121 -0.03120 -3.01141 D20 0.64730 -0.00005 0.00000 0.01415 0.01393 0.66123 D21 -2.65610 0.00056 0.00000 0.00358 0.00352 -2.65257 D22 -2.94701 -0.00015 0.00000 -0.00236 -0.00251 -2.94951 D23 0.03279 0.00046 0.00000 -0.01293 -0.01292 0.01987 D24 -0.66710 -0.00139 0.00000 0.02640 0.02645 -0.64065 D25 1.43417 -0.00109 0.00000 0.04053 0.04054 1.47471 D26 -2.84535 0.00133 0.00000 0.02428 0.02408 -2.82127 D27 2.91273 -0.00144 0.00000 0.04432 0.04437 2.95710 D28 -1.26919 -0.00114 0.00000 0.05845 0.05847 -1.21072 D29 0.73448 0.00129 0.00000 0.04220 0.04200 0.77648 D30 -0.00373 0.00167 0.00000 -0.01697 -0.01694 -0.02067 D31 2.97001 0.00123 0.00000 -0.02577 -0.02560 2.94441 D32 -2.98382 0.00103 0.00000 -0.00591 -0.00600 -2.98982 D33 -0.01008 0.00059 0.00000 -0.01470 -0.01466 -0.02475 D34 -0.59896 -0.00080 0.00000 -0.00994 -0.00966 -0.60862 D35 2.97055 0.00044 0.00000 -0.01683 -0.01659 2.95396 D36 2.71030 -0.00039 0.00000 -0.00141 -0.00128 2.70902 D37 -0.00337 0.00086 0.00000 -0.00829 -0.00821 -0.01159 D38 0.52544 -0.00048 0.00000 0.04798 0.04812 0.57356 D39 2.64882 0.00110 0.00000 0.04123 0.04126 2.69008 D40 -1.60041 0.00034 0.00000 0.04443 0.04454 -1.55587 D41 -3.02743 -0.00183 0.00000 0.05563 0.05578 -2.97165 D42 -0.90405 -0.00025 0.00000 0.04889 0.04892 -0.85513 D43 1.12991 -0.00101 0.00000 0.05208 0.05220 1.18211 D44 0.08803 0.00142 0.00000 -0.05103 -0.05098 0.03705 D45 -1.99440 -0.00134 0.00000 -0.06984 -0.06978 -2.06418 D46 2.21173 -0.00149 0.00000 -0.07822 -0.07838 2.13335 D47 -2.03231 0.00040 0.00000 -0.05101 -0.05087 -2.08317 D48 2.16845 -0.00236 0.00000 -0.06981 -0.06967 2.09878 D49 0.09140 -0.00251 0.00000 -0.07819 -0.07827 0.01313 D50 2.19782 0.00171 0.00000 -0.05706 -0.05699 2.14083 D51 0.11539 -0.00104 0.00000 -0.07587 -0.07579 0.03960 D52 -1.96166 -0.00119 0.00000 -0.08425 -0.08439 -2.04606 D53 0.75319 -0.00962 0.00000 0.00803 0.00769 0.76088 D54 -1.43172 -0.00672 0.00000 0.02783 0.02801 -1.40371 D55 2.75601 -0.00569 0.00000 0.00956 0.00972 2.76573 Item Value Threshold Converged? Maximum Force 0.022089 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.142500 0.001800 NO RMS Displacement 0.030827 0.001200 NO Predicted change in Energy=-4.020111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796787 1.074443 -0.236937 2 6 0 -0.603707 0.911508 -0.248072 3 1 0 1.548876 0.282615 -0.156166 4 1 0 -1.115137 -0.053839 -0.147073 5 6 0 1.094278 2.314893 -1.009620 6 8 0 2.116449 2.880482 -1.362282 7 6 0 -1.165582 2.017489 -1.067128 8 8 0 -2.276001 2.304194 -1.483717 9 8 0 -0.119075 2.892637 -1.427722 10 6 0 -1.361957 1.589239 1.645590 11 6 0 -0.753620 2.848160 1.687083 12 6 0 0.633016 2.898859 1.663041 13 6 0 1.322541 1.683127 1.624526 14 6 0 0.780850 0.493817 2.349096 15 6 0 -0.737126 0.451844 2.388077 16 1 0 -2.450349 1.524425 1.479261 17 1 0 -1.352498 3.764507 1.574535 18 1 0 1.162507 3.850842 1.508124 19 1 0 2.406631 1.669928 1.426546 20 1 0 1.154393 -0.441324 1.850783 21 1 0 -1.087739 0.495455 3.455349 22 1 0 -1.178962 -0.474143 1.942197 23 1 0 1.194733 0.516589 3.394620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409984 0.000000 3 H 1.095059 2.244452 0.000000 4 H 2.221835 1.097113 2.685191 0.000000 5 C 1.491393 2.330793 2.250599 3.352073 0.000000 6 O 2.503933 3.538017 2.919891 4.531017 1.220285 7 C 2.330117 1.486523 3.347824 2.267035 2.280071 8 O 3.536774 2.502591 4.525357 2.948651 3.403478 9 O 2.358517 2.356123 3.348303 3.363618 1.407418 10 C 2.910172 2.149470 3.664225 2.444231 3.689147 11 C 3.041658 2.741883 3.909102 3.452017 3.312296 12 C 2.639173 3.021821 3.315577 3.879559 2.774328 13 C 2.027797 2.795076 2.276736 3.478202 2.718448 14 C 2.650461 2.972666 2.628841 3.182067 3.833474 15 C 3.103420 2.679249 3.424560 2.612583 4.285946 16 H 3.700231 2.601814 4.495610 2.630336 4.402697 17 H 3.890668 3.467303 4.851481 4.195240 3.842649 18 H 3.299603 3.852716 3.956183 4.813925 2.950056 19 H 2.390267 3.527277 2.272742 4.224985 2.841330 20 H 2.604612 3.053893 2.169688 3.048333 3.972687 21 H 4.185647 3.758021 4.476615 3.644163 5.292211 22 H 3.324203 2.654849 3.523763 2.132083 4.653983 23 H 3.695642 4.081612 3.576065 4.266670 4.758289 6 7 8 9 10 6 O 0.000000 7 C 3.406405 0.000000 8 O 4.431756 1.220154 0.000000 9 O 2.236515 1.411060 2.236454 0.000000 10 C 4.776391 2.753325 3.337544 3.562142 0.000000 11 C 4.187716 2.906098 3.559145 3.179094 1.398813 12 C 3.369494 3.386088 4.326441 3.180959 2.386489 13 C 3.314358 3.680701 4.795457 3.585721 2.686222 14 C 4.610240 4.216723 5.226113 4.563832 2.507288 15 C 5.301543 3.817494 4.559619 4.571628 1.495115 16 H 5.546972 2.894449 3.068823 3.969558 1.102934 17 H 4.630334 3.172600 3.512589 3.360810 2.176449 18 H 3.176608 3.925953 4.813166 3.343621 3.392147 19 H 3.054048 4.370345 5.549682 4.002632 3.775811 20 H 4.720564 4.465674 5.515828 4.846196 3.239955 21 H 6.258174 4.772363 5.392391 5.525322 2.132320 22 H 5.747418 3.906974 4.545276 4.880053 2.092607 23 H 5.391258 5.266022 6.248175 5.534138 3.278162 11 12 13 14 15 11 C 0.000000 12 C 1.387771 0.000000 13 C 2.381524 1.398189 0.000000 14 C 2.887176 2.505345 1.494285 0.000000 15 C 2.496797 2.896697 2.518193 1.519056 0.000000 16 H 2.162025 3.380826 3.779019 3.501344 2.216192 17 H 1.100461 2.167821 3.389761 3.981021 3.466161 18 H 2.170009 1.100286 2.176728 3.481739 3.992006 19 H 3.382795 2.170694 1.102099 2.208506 3.505921 20 H 3.806312 3.385839 2.143072 1.123539 2.159694 21 H 2.962030 3.456836 3.251450 2.171503 1.124234 22 H 3.359120 3.839054 3.318470 2.223370 1.118695 23 H 3.485396 2.998183 2.123765 1.124695 2.179312 16 17 18 19 20 16 H 0.000000 17 H 2.496462 0.000000 18 H 4.297182 2.517363 0.000000 19 H 4.859445 4.305835 2.512148 0.000000 20 H 4.122664 4.904063 4.305829 2.491077 0.000000 21 H 2.611592 3.780775 4.484853 4.207856 2.911931 22 H 2.413505 4.258103 4.937244 4.209443 2.335375 23 H 4.239216 4.511105 3.831076 2.583061 1.817322 21 22 23 21 H 0.000000 22 H 1.799464 0.000000 23 H 2.283377 2.953897 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 0.260942 -0.704202 -1.033425 2 6 0 0.218691 0.705124 -1.025137 3 1 0 -0.122253 -1.367557 -1.815905 4 1 0 -0.240746 1.315016 -1.812923 5 6 0 1.447699 -1.106312 -0.224618 6 8 0 1.982886 -2.170199 0.041491 7 6 0 1.402835 1.173074 -0.257950 8 8 0 1.905284 2.260374 -0.025355 9 8 0 2.063745 0.051411 0.286255 10 6 0 -1.265583 1.312391 0.406079 11 6 0 -0.826007 0.568701 1.506250 12 6 0 -0.794152 -0.813238 1.383209 13 6 0 -1.229084 -1.363510 0.173677 14 6 0 -2.350090 -0.722625 -0.578322 15 6 0 -2.391475 0.788248 -0.426391 16 1 0 -1.129096 2.406843 0.409107 17 1 0 -0.366845 1.067442 2.373108 18 1 0 -0.290157 -1.437565 2.136093 19 1 0 -1.058903 -2.431361 -0.039289 20 1 0 -2.250601 -0.972377 -1.669222 21 1 0 -3.358155 1.091341 0.061019 22 1 0 -2.331167 1.345395 -1.394600 23 1 0 -3.310049 -1.175772 -0.206739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590034 0.8857521 0.6696754 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.7606538765 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= 12.639347 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.353062 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.245003 Diff=-0.892D+00 RMSDP= 0.244D-02. It= 4 PL= 0.327D-02 DiagD=F ESCF= -1.385388 Diff=-0.140D+00 RMSDP= 0.322D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.345895 Diff= 0.395D-01 RMSDP= 0.159D-03. It= 6 PL= 0.704D-03 DiagD=F ESCF= -1.346441 Diff=-0.547D-03 RMSDP= 0.184D-03. It= 7 PL= 0.101D-03 DiagD=F ESCF= -1.346900 Diff=-0.459D-03 RMSDP= 0.399D-04. It= 8 PL= 0.637D-04 DiagD=F ESCF= -1.346733 Diff= 0.167D-03 RMSDP= 0.295D-04. 3-point extrapolation. It= 9 PL= 0.476D-04 DiagD=F ESCF= -1.346747 Diff=-0.140D-04 RMSDP= 0.675D-04. It= 10 PL= 0.178D-03 DiagD=F ESCF= -1.346755 Diff=-0.826D-05 RMSDP= 0.353D-04. It= 11 PL= 0.545D-04 DiagD=F ESCF= -1.346739 Diff= 0.159D-04 RMSDP= 0.264D-04. It= 12 PL= 0.412D-04 DiagD=F ESCF= -1.346750 Diff=-0.112D-04 RMSDP= 0.708D-04. It= 13 PL= 0.810D-05 DiagD=F ESCF= -1.346798 Diff=-0.473D-04 RMSDP= 0.208D-05. It= 14 PL= 0.636D-05 DiagD=F ESCF= -1.346765 Diff= 0.332D-04 RMSDP= 0.152D-05. It= 15 PL= 0.382D-05 DiagD=F ESCF= -1.346765 Diff=-0.384D-07 RMSDP= 0.290D-05. It= 16 PL= 0.910D-06 DiagD=F ESCF= -1.346765 Diff=-0.892D-07 RMSDP= 0.391D-06. It= 17 PL= 0.852D-06 DiagD=F ESCF= -1.346765 Diff= 0.463D-07 RMSDP= 0.290D-06. 3-point extrapolation. It= 18 PL= 0.552D-06 DiagD=F ESCF= -1.346765 Diff=-0.138D-08 RMSDP= 0.740D-06. It= 19 PL= 0.222D-05 DiagD=F ESCF= -1.346765 Diff=-0.600D-09 RMSDP= 0.337D-06. It= 20 PL= 0.667D-06 DiagD=F ESCF= -1.346765 Diff= 0.120D-08 RMSDP= 0.252D-06. It= 21 PL= 0.467D-06 DiagD=F ESCF= -1.346765 Diff=-0.104D-08 RMSDP= 0.717D-06. It= 22 PL= 0.534D-07 DiagD=F ESCF= -1.346765 Diff=-0.484D-08 RMSDP= 0.200D-07. Energy= -0.049493658931 NIter= 23. Dipole moment= -2.329057 -0.088051 -0.687760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018734697 0.008529242 0.015953431 2 6 -0.022501897 0.000140698 0.009264040 3 1 -0.001711189 -0.004013158 -0.007959168 4 1 -0.000373384 0.003097042 -0.003102911 5 6 -0.001596957 -0.001662611 -0.005692475 6 8 0.000484257 0.001502555 0.001325723 7 6 0.001311245 -0.002295523 -0.000230354 8 8 -0.000986813 0.001309602 0.000862333 9 8 0.000491168 -0.000416071 -0.003490806 10 6 0.000960861 -0.008609888 -0.005991699 11 6 0.006759083 0.009175661 -0.002024094 12 6 -0.010302757 0.011223529 0.003319914 13 6 0.005126338 -0.014458754 -0.013562827 14 6 -0.000083763 -0.003571862 0.000766947 15 6 -0.007632975 0.007867334 -0.000619142 16 1 0.000574583 -0.001123943 -0.001749978 17 1 -0.000067627 0.000120324 0.000088891 18 1 0.000271223 0.000338864 0.001622136 19 1 0.003451714 0.002587328 0.005167645 20 1 0.001640336 -0.000794724 0.002785618 21 1 0.000462780 -0.000079629 0.000751949 22 1 0.006230076 -0.007538799 0.002617566 23 1 -0.001241001 -0.001327218 -0.000102740 ------------------------------------------------------------------- Cartesian Forces: Max 0.022501897 RMS 0.006196012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027667957 RMS 0.004674525 Search for a saddle point. Step number 18 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 Eigenvalues --- -0.23367 -0.00610 0.00387 0.00749 0.01006 Eigenvalues --- 0.01297 0.01358 0.02111 0.02524 0.02907 Eigenvalues --- 0.03242 0.03694 0.04345 0.04445 0.04704 Eigenvalues --- 0.05372 0.05622 0.05993 0.06384 0.07298 Eigenvalues --- 0.07934 0.09688 0.09867 0.10240 0.10657 Eigenvalues --- 0.11137 0.11305 0.11519 0.12972 0.13440 Eigenvalues --- 0.16249 0.16861 0.17148 0.18345 0.25642 Eigenvalues --- 0.29375 0.29764 0.30319 0.31386 0.32370 Eigenvalues --- 0.33075 0.33391 0.35205 0.35420 0.35765 Eigenvalues --- 0.36759 0.37160 0.38748 0.40301 0.41348 Eigenvalues --- 0.42002 0.44657 0.46750 0.53540 0.58139 Eigenvalues --- 0.66077 0.71420 0.87166 1.07667 1.19131 Eigenvalues --- 1.20685 1.42148 5.809881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.25355 0.02651 0.00072 0.00536 0.01387 R6 R7 R8 R9 R10 1 0.11769 0.00579 -0.00276 0.00426 0.00056 R11 R12 R13 R14 R15 1 0.23506 0.04901 0.02196 -0.24240 -0.00322 R16 R17 R18 R19 R20 1 0.18493 -0.00016 0.02752 0.00448 -0.02837 R21 R22 R23 R24 A1 1 0.00374 -0.00586 -0.00418 -0.06055 0.00498 A2 A3 A4 A5 A6 1 -0.03480 -0.04007 -0.12170 -0.04698 0.07372 A7 A8 A9 A10 A11 1 -0.20574 -0.01846 0.02175 -0.00410 -0.01412 A12 A13 A14 A15 A16 1 0.01993 -0.00600 0.02631 -0.01475 -0.07080 A17 A18 A19 A20 A21 1 -0.01062 -0.06293 -0.01931 0.06994 -0.05210 A22 A23 A24 A25 A26 1 0.05975 -0.01639 0.05536 -0.05918 -0.03380 A27 A28 A29 A30 A31 1 -0.08950 -0.03056 0.08244 0.01528 0.03254 A32 A33 A34 A35 A36 1 -0.00743 -0.03306 0.09182 -0.15857 0.00216 A37 A38 A39 D1 D2 1 0.07376 0.02630 -0.19056 0.02708 0.18754 D3 D4 D5 D6 D7 1 -0.13434 0.02612 0.06898 0.04055 -0.06455 D8 D9 D10 D11 D12 1 -0.09298 0.20835 -0.01811 -0.09870 -0.08498 D13 D14 D15 D16 D17 1 0.12347 0.13718 -0.07374 -0.09647 -0.11955 D18 D19 D20 D21 D22 1 0.11518 0.12615 0.21558 0.14261 -0.01187 D23 D24 D25 D26 D27 1 -0.08484 -0.20154 -0.15697 -0.16206 0.03540 D28 D29 D30 D31 D32 1 0.07998 0.07489 -0.05111 -0.10850 0.03120 D33 D34 D35 D36 D37 1 -0.02619 -0.15204 -0.04234 -0.10293 0.00677 D38 D39 D40 D41 D42 1 0.15162 0.08957 0.10969 0.03934 -0.02271 D43 D44 D45 D46 D47 1 -0.00259 0.03026 -0.06580 -0.14971 0.11750 D48 D49 D50 D51 D52 1 0.02144 -0.06247 0.09859 0.00253 -0.08138 D53 D54 D55 1 -0.06798 0.04197 -0.02490 RFO step: Lambda0=2.201607246D-03 Lambda=-6.30627960D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.04380739 RMS(Int)= 0.00096761 Iteration 2 RMS(Cart)= 0.00398923 RMS(Int)= 0.00015089 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00015087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.01564 0.00000 0.00110 0.00114 2.66562 R2 2.06936 0.00114 0.00000 -0.00252 -0.00252 2.06684 R3 2.81832 0.00218 0.00000 -0.00749 -0.00747 2.81085 R4 2.07324 -0.00089 0.00000 -0.00564 -0.00564 2.06760 R5 2.80912 -0.00051 0.00000 0.00545 0.00546 2.81458 R6 4.02905 -0.00575 0.00000 0.10342 0.10342 4.13247 R7 2.30600 0.00072 0.00000 0.00003 0.00003 2.30603 R8 2.65963 0.00081 0.00000 0.00349 0.00346 2.66310 R9 2.30576 0.00091 0.00000 0.00025 0.00025 2.30600 R10 2.66652 0.00137 0.00000 -0.00277 -0.00280 2.66372 R11 2.64337 0.00958 0.00000 0.00495 0.00491 2.64828 R12 2.82536 0.00180 0.00000 0.00100 0.00091 2.82627 R13 2.08424 -0.00024 0.00000 0.00112 0.00112 2.08536 R14 2.62251 -0.00320 0.00000 0.00092 0.00097 2.62347 R15 2.07957 0.00013 0.00000 -0.00065 -0.00065 2.07892 R16 2.64219 0.01381 0.00000 -0.00602 -0.00593 2.63626 R17 2.07924 0.00020 0.00000 0.00000 0.00000 2.07924 R18 2.82379 0.00262 0.00000 -0.00432 -0.00427 2.81952 R19 2.08267 0.00244 0.00000 -0.00157 -0.00157 2.08109 R20 2.87060 0.00190 0.00000 0.00442 0.00438 2.87498 R21 2.12318 -0.00003 0.00000 0.00098 0.00098 2.12416 R22 2.12537 -0.00058 0.00000 0.00079 0.00079 2.12615 R23 2.12449 0.00057 0.00000 -0.00035 -0.00035 2.12414 R24 2.11403 -0.00272 0.00000 -0.00026 -0.00026 2.11377 A1 2.21330 -0.00107 0.00000 0.01067 0.01067 2.22397 A2 1.86518 -0.00267 0.00000 0.00564 0.00555 1.87073 A3 2.09745 0.00074 0.00000 -0.00753 -0.00762 2.08983 A4 2.16999 0.00199 0.00000 -0.00707 -0.00704 2.16295 A5 1.86901 -0.00158 0.00000 -0.00536 -0.00540 1.86361 A6 2.12842 -0.00133 0.00000 0.00900 0.00900 2.13742 A7 1.85211 -0.00976 0.00000 -0.00676 -0.00676 1.84535 A8 2.34945 -0.00027 0.00000 0.00303 0.00308 2.35252 A9 1.90009 0.00105 0.00000 -0.00016 -0.00024 1.89984 A10 2.03312 -0.00079 0.00000 -0.00290 -0.00286 2.03026 A11 2.35594 -0.00037 0.00000 -0.00420 -0.00415 2.35179 A12 1.89855 0.00148 0.00000 0.00296 0.00286 1.90141 A13 2.02858 -0.00112 0.00000 0.00131 0.00135 2.02993 A14 1.88480 0.00181 0.00000 0.00046 0.00027 1.88508 A15 2.08080 -0.00038 0.00000 -0.00199 -0.00235 2.07845 A16 2.07890 0.00041 0.00000 0.00004 0.00008 2.07898 A17 2.02928 -0.00006 0.00000 -0.00587 -0.00578 2.02351 A18 2.05658 0.00013 0.00000 -0.00554 -0.00556 2.05102 A19 2.10565 0.00027 0.00000 -0.00031 -0.00038 2.10527 A20 2.10781 -0.00015 0.00000 0.00264 0.00255 2.11035 A21 2.05044 0.00024 0.00000 -0.00238 -0.00223 2.04821 A22 2.11167 0.00015 0.00000 -0.00254 -0.00261 2.10906 A23 2.10727 -0.00036 0.00000 0.00360 0.00349 2.11076 A24 2.09430 -0.00258 0.00000 0.01972 0.01923 2.11352 A25 2.09493 0.00006 0.00000 0.00237 0.00145 2.09637 A26 2.01990 0.00124 0.00000 0.00320 0.00233 2.02223 A27 1.97870 0.00153 0.00000 -0.00765 -0.00769 1.97101 A28 1.90378 -0.00091 0.00000 -0.00027 -0.00034 1.90344 A29 1.87679 0.00138 0.00000 0.01770 0.01777 1.89457 A30 1.89718 0.00206 0.00000 -0.00075 -0.00076 1.89641 A31 1.92244 -0.00323 0.00000 0.00118 0.00120 1.92363 A32 1.88263 -0.00097 0.00000 -0.01045 -0.01046 1.87217 A33 1.96476 0.00029 0.00000 -0.00106 -0.00114 1.96362 A34 1.88767 0.00466 0.00000 -0.01065 -0.01085 1.87682 A35 1.84077 -0.00165 0.00000 0.02551 0.02561 1.86638 A36 1.91233 -0.00302 0.00000 -0.00587 -0.00580 1.90653 A37 1.99031 -0.00177 0.00000 -0.02547 -0.02544 1.96488 A38 1.86222 0.00203 0.00000 0.01969 0.01958 1.88179 A39 1.78807 -0.02767 0.00000 -0.02895 -0.02895 1.75912 D1 0.03082 0.00197 0.00000 -0.01966 -0.01970 0.01111 D2 -2.61652 0.00433 0.00000 -0.01575 -0.01586 -2.63237 D3 2.68378 -0.00423 0.00000 -0.00362 -0.00353 2.68025 D4 0.03645 -0.00187 0.00000 0.00029 0.00031 0.03677 D5 -3.07034 0.00138 0.00000 -0.01729 -0.01726 -3.08760 D6 0.03379 0.00140 0.00000 -0.01833 -0.01832 0.01548 D7 -0.37847 -0.00485 0.00000 0.00324 0.00318 -0.37529 D8 2.72566 -0.00482 0.00000 0.00220 0.00213 2.72779 D9 1.42941 0.00308 0.00000 -0.04070 -0.04068 1.38872 D10 -2.27598 0.00053 0.00000 -0.04988 -0.04989 -2.32587 D11 3.02889 0.00079 0.00000 0.02306 0.02304 3.05193 D12 -0.09515 0.00175 0.00000 0.01756 0.01757 -0.07758 D13 0.36718 0.00192 0.00000 0.03227 0.03228 0.39946 D14 -2.75686 0.00288 0.00000 0.02678 0.02681 -2.73005 D15 0.07317 -0.01227 0.00000 0.08933 0.08933 0.16250 D16 -0.09356 -0.00041 0.00000 0.02929 0.02926 -0.06430 D17 3.01824 -0.00038 0.00000 0.02860 0.02856 3.04680 D18 0.11634 -0.00060 0.00000 -0.02895 -0.02895 0.08739 D19 -3.01141 0.00015 0.00000 -0.03322 -0.03322 -3.04463 D20 0.66123 -0.00056 0.00000 0.01828 0.01827 0.67950 D21 -2.65257 0.00106 0.00000 -0.00231 -0.00220 -2.65478 D22 -2.94951 -0.00066 0.00000 -0.00154 -0.00166 -2.95117 D23 0.01987 0.00096 0.00000 -0.02213 -0.02212 -0.00225 D24 -0.64065 -0.00209 0.00000 -0.02978 -0.02988 -0.67053 D25 1.47471 -0.00251 0.00000 -0.04512 -0.04514 1.42957 D26 -2.82127 0.00110 0.00000 -0.01510 -0.01520 -2.83647 D27 2.95710 -0.00211 0.00000 -0.01203 -0.01208 2.94502 D28 -1.21072 -0.00253 0.00000 -0.02737 -0.02734 -1.23807 D29 0.77648 0.00108 0.00000 0.00265 0.00260 0.77908 D30 -0.02067 0.00254 0.00000 -0.01663 -0.01650 -0.03716 D31 2.94441 0.00263 0.00000 -0.02462 -0.02448 2.91993 D32 -2.98982 0.00087 0.00000 0.00429 0.00434 -2.98548 D33 -0.02475 0.00097 0.00000 -0.00370 -0.00365 -0.02840 D34 -0.60862 -0.00113 0.00000 0.02019 0.02032 -0.58830 D35 2.95396 0.00203 0.00000 -0.04891 -0.04892 2.90503 D36 2.70902 -0.00128 0.00000 0.02881 0.02896 2.73799 D37 -0.01159 0.00188 0.00000 -0.04029 -0.04028 -0.05186 D38 0.57356 -0.00113 0.00000 -0.03124 -0.03131 0.54225 D39 2.69008 0.00188 0.00000 -0.03750 -0.03761 2.65247 D40 -1.55587 0.00100 0.00000 -0.04033 -0.04043 -1.59630 D41 -2.97165 -0.00439 0.00000 0.03460 0.03472 -2.93693 D42 -0.85513 -0.00138 0.00000 0.02834 0.02841 -0.82672 D43 1.18211 -0.00226 0.00000 0.02551 0.02559 1.20770 D44 0.03705 0.00193 0.00000 0.03604 0.03590 0.07295 D45 -2.06418 -0.00207 0.00000 0.05428 0.05425 -2.00993 D46 2.13335 -0.00134 0.00000 0.05011 0.05000 2.18334 D47 -2.08317 0.00060 0.00000 0.04199 0.04192 -2.04126 D48 2.09878 -0.00340 0.00000 0.06022 0.06027 2.15905 D49 0.01313 -0.00266 0.00000 0.05606 0.05601 0.06914 D50 2.14083 0.00242 0.00000 0.05441 0.05434 2.19517 D51 0.03960 -0.00158 0.00000 0.07265 0.07269 0.11229 D52 -2.04606 -0.00084 0.00000 0.06849 0.06844 -1.97762 D53 0.76088 -0.01664 0.00000 -0.05819 -0.05853 0.70235 D54 -1.40371 -0.01469 0.00000 -0.05917 -0.05911 -1.46282 D55 2.76573 -0.01121 0.00000 -0.04983 -0.04955 2.71617 Item Value Threshold Converged? Maximum Force 0.027668 0.000450 NO RMS Force 0.004675 0.000300 NO Maximum Displacement 0.182242 0.001800 NO RMS Displacement 0.044113 0.001200 NO Predicted change in Energy=-6.630137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784530 1.037714 -0.257729 2 6 0 -0.621520 0.924720 -0.255525 3 1 0 1.516457 0.229040 -0.176696 4 1 0 -1.157774 -0.024059 -0.158753 5 6 0 1.125391 2.267570 -1.021758 6 8 0 2.165349 2.804747 -1.366809 7 6 0 -1.145343 2.060239 -1.064567 8 8 0 -2.251179 2.400632 -1.452320 9 8 0 -0.067918 2.884326 -1.447912 10 6 0 -1.364424 1.567667 1.643751 11 6 0 -0.785968 2.842965 1.698069 12 6 0 0.600035 2.919925 1.678022 13 6 0 1.308419 1.718409 1.651308 14 6 0 0.795013 0.505420 2.352177 15 6 0 -0.724500 0.446302 2.398635 16 1 0 -2.451296 1.477763 1.475247 17 1 0 -1.403955 3.744418 1.572654 18 1 0 1.109239 3.880656 1.509680 19 1 0 2.383285 1.715936 1.411633 20 1 0 1.174576 -0.411624 1.824478 21 1 0 -1.065463 0.519421 3.467224 22 1 0 -1.130446 -0.505660 1.974191 23 1 0 1.216799 0.489219 3.395110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410585 0.000000 3 H 1.093726 2.249696 0.000000 4 H 2.215785 1.094128 2.686242 0.000000 5 C 1.487438 2.332822 2.241131 3.348012 0.000000 6 O 2.501825 3.540635 2.910618 4.528211 1.220300 7 C 2.328294 1.489410 3.350640 2.272653 2.280582 8 O 3.535551 2.503283 4.531899 2.957698 3.406511 9 O 2.356518 2.359728 3.343169 3.362799 1.409249 10 C 2.917959 2.138349 3.661342 2.413569 3.714025 11 C 3.090395 2.742853 3.955819 3.435966 3.373697 12 C 2.706269 3.035069 3.394211 3.889818 2.826725 13 C 2.093378 2.826769 2.367086 3.520600 2.735024 14 C 2.663655 2.997080 2.644252 3.224670 3.820701 15 C 3.111786 2.698899 3.420733 2.636133 4.293972 16 H 3.696947 2.578664 4.475632 2.568779 4.433003 17 H 3.932685 3.450382 4.893558 4.154490 3.912754 18 H 3.363256 3.853444 4.042770 4.813503 3.001746 19 H 2.408895 3.526230 2.342016 4.246504 2.794277 20 H 2.566770 3.055846 2.128857 3.085980 3.909163 21 H 4.191226 3.770970 4.475353 3.667642 5.292148 22 H 3.321235 2.697522 3.488867 2.186809 4.664259 23 H 3.718997 4.110501 3.593784 4.304880 4.762311 6 7 8 9 10 6 O 0.000000 7 C 3.406806 0.000000 8 O 4.435803 1.220284 0.000000 9 O 2.236156 1.409580 2.236204 0.000000 10 C 4.801369 2.761451 3.326533 3.601791 0.000000 11 C 4.255022 2.893782 3.502493 3.227151 1.401410 12 C 3.425561 3.362618 4.265926 3.196700 2.385138 13 C 3.320165 3.676109 4.771653 3.585921 2.677102 14 C 4.582094 4.225705 5.229275 4.565580 2.508666 15 C 5.300194 3.843913 4.580394 4.601193 1.495597 16 H 5.581360 2.914695 3.076098 4.025390 1.103524 17 H 4.718406 3.139788 3.416725 3.413000 2.178271 18 H 3.247636 3.876055 4.717660 3.335524 3.389234 19 H 2.992114 4.324503 5.490837 3.943416 3.757817 20 H 4.637994 4.454068 5.511986 4.807870 3.224404 21 H 6.247299 4.787236 5.398777 5.544947 2.124441 22 H 5.743112 3.977198 4.630718 4.932723 2.112491 23 H 5.379339 5.285503 6.259229 5.553548 3.300458 11 12 13 14 15 11 C 0.000000 12 C 1.388283 0.000000 13 C 2.377660 1.395049 0.000000 14 C 2.896804 2.514426 1.492027 0.000000 15 C 2.497712 2.896979 2.511875 1.521372 0.000000 16 H 2.164889 3.381061 3.771520 3.500425 2.213228 17 H 1.100115 2.169532 3.386424 3.991769 3.467199 18 H 2.168894 1.100286 2.176015 3.492958 3.993448 19 H 3.375856 2.168071 1.101266 2.207392 3.499210 20 H 3.801587 3.383898 2.141248 1.124057 2.161523 21 H 2.933749 3.426011 3.220317 2.169077 1.124048 22 H 3.377602 3.849274 3.316443 2.207385 1.118559 23 H 3.525783 3.039263 2.135450 1.125111 2.182532 16 17 18 19 20 16 H 0.000000 17 H 2.498826 0.000000 18 H 4.295636 2.517672 0.000000 19 H 4.840862 4.299285 2.513726 0.000000 20 H 4.103498 4.897440 4.304304 2.481518 0.000000 21 H 2.609008 3.755606 4.456367 4.189387 2.929716 22 H 2.434657 4.277756 4.946890 4.195028 2.311792 23 H 4.256526 4.559168 3.881786 2.607624 1.811128 21 22 23 21 H 0.000000 22 H 1.812225 0.000000 23 H 2.283601 2.918622 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 0.285356 -0.716734 -1.045556 2 6 0 0.224439 0.692530 -1.042005 3 1 0 -0.088584 -1.396248 -1.816702 4 1 0 -0.231676 1.286079 -1.839986 5 6 0 1.463222 -1.107773 -0.225681 6 8 0 1.998281 -2.166561 0.060346 7 6 0 1.398287 1.171620 -0.260406 8 8 0 1.873735 2.266953 -0.008837 9 8 0 2.078212 0.058025 0.273002 10 6 0 -1.296350 1.315975 0.325860 11 6 0 -0.855428 0.652824 1.479017 12 6 0 -0.791927 -0.733369 1.436998 13 6 0 -1.215753 -1.359208 0.264455 14 6 0 -2.330748 -0.794764 -0.550612 15 6 0 -2.413410 0.722324 -0.471990 16 1 0 -1.186983 2.412201 0.261885 17 1 0 -0.403891 1.214352 2.310313 18 1 0 -0.265381 -1.297920 2.221002 19 1 0 -0.982825 -2.421291 0.089776 20 1 0 -2.186834 -1.091832 -1.625109 21 1 0 -3.377852 1.015376 0.025462 22 1 0 -2.387174 1.206682 -1.479901 23 1 0 -3.296752 -1.255290 -0.203298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543309 0.8804026 0.6680348 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0318560880 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= 12.727156 Diff= 0.839D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.338157 Diff=-0.131D+02 RMSDP= 0.521D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.237942 Diff=-0.900D+00 RMSDP= 0.246D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= -1.380100 Diff=-0.142D+00 RMSDP= 0.335D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.340228 Diff= 0.399D-01 RMSDP= 0.170D-03. It= 6 PL= 0.697D-03 DiagD=F ESCF= -1.340832 Diff=-0.603D-03 RMSDP= 0.213D-03. It= 7 PL= 0.159D-03 DiagD=F ESCF= -1.341416 Diff=-0.584D-03 RMSDP= 0.465D-04. It= 8 PL= 0.130D-03 DiagD=F ESCF= -1.341198 Diff= 0.218D-03 RMSDP= 0.349D-04. 3-point extrapolation. It= 9 PL= 0.898D-04 DiagD=F ESCF= -1.341218 Diff=-0.195D-04 RMSDP= 0.834D-04. It= 10 PL= 0.340D-03 DiagD=F ESCF= -1.341228 Diff=-0.103D-04 RMSDP= 0.411D-04. It= 11 PL= 0.103D-03 DiagD=F ESCF= -1.341208 Diff= 0.200D-04 RMSDP= 0.308D-04. It= 12 PL= 0.757D-04 DiagD=F ESCF= -1.341223 Diff=-0.152D-04 RMSDP= 0.822D-04. It= 13 PL= 0.722D-05 DiagD=F ESCF= -1.341287 Diff=-0.637D-04 RMSDP= 0.301D-05. It= 14 PL= 0.801D-05 DiagD=F ESCF= -1.341243 Diff= 0.440D-04 RMSDP= 0.231D-05. It= 15 PL= 0.503D-05 DiagD=F ESCF= -1.341243 Diff=-0.850D-07 RMSDP= 0.438D-05. It= 16 PL= 0.118D-05 DiagD=F ESCF= -1.341243 Diff=-0.201D-06 RMSDP= 0.644D-06. 4-point extrapolation. It= 17 PL= 0.113D-05 DiagD=F ESCF= -1.341243 Diff= 0.996D-07 RMSDP= 0.487D-06. It= 18 PL= 0.140D-05 DiagD=F ESCF= -1.341243 Diff= 0.221D-08 RMSDP= 0.322D-05. It= 19 PL= 0.130D-05 DiagD=F ESCF= -1.341243 Diff=-0.966D-07 RMSDP= 0.512D-06. It= 20 PL= 0.808D-06 DiagD=F ESCF= -1.341243 Diff= 0.910D-07 RMSDP= 0.383D-06. 3-point extrapolation. It= 21 PL= 0.661D-06 DiagD=F ESCF= -1.341243 Diff=-0.234D-08 RMSDP= 0.113D-05. It= 22 PL= 0.290D-05 DiagD=F ESCF= -1.341243 Diff=-0.691D-09 RMSDP= 0.432D-06. It= 23 PL= 0.725D-06 DiagD=F ESCF= -1.341243 Diff= 0.158D-08 RMSDP= 0.325D-06. It= 24 PL= 0.560D-06 DiagD=F ESCF= -1.341243 Diff=-0.170D-08 RMSDP= 0.994D-06. It= 25 PL= 0.599D-07 DiagD=F ESCF= -1.341243 Diff=-0.902D-08 RMSDP= 0.178D-07. Energy= -0.049290747916 NIter= 26. Dipole moment= -2.291633 -0.080787 -0.718743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010010484 0.008240977 0.010948780 2 6 -0.011988150 0.000838564 0.005749673 3 1 -0.001982671 -0.002401367 -0.003358197 4 1 -0.002084328 0.001510838 -0.002751926 5 6 -0.002309902 -0.001060362 -0.005805190 6 8 0.000701356 0.001443461 0.001202496 7 6 0.000268061 -0.002296245 0.000218297 8 8 -0.000508169 0.000948721 0.000486099 9 8 0.000112778 -0.000348662 -0.002115968 10 6 -0.000418103 -0.003840287 -0.001462744 11 6 0.000997771 0.002843397 -0.004153812 12 6 -0.005256455 0.005935243 0.002010646 13 6 0.008510004 -0.012138691 -0.010561241 14 6 -0.001351643 -0.002623016 -0.000051896 15 6 -0.003884623 0.007761599 -0.001636362 16 1 0.000844954 -0.000669985 -0.001728819 17 1 -0.000117065 0.000241076 0.000340530 18 1 0.000522903 0.000221436 0.001746970 19 1 0.003908266 0.002653846 0.005534132 20 1 0.001716397 -0.000866050 0.002872534 21 1 -0.000284471 -0.001368730 0.000558240 22 1 0.003832343 -0.005237256 0.002706420 23 1 -0.001239736 0.000211493 -0.000748662 ------------------------------------------------------------------- Cartesian Forces: Max 0.012138691 RMS 0.004189378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029984847 RMS 0.005002585 Search for a saddle point. Step number 19 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 Eigenvalues --- -0.20554 -0.00449 0.00209 0.00760 0.01006 Eigenvalues --- 0.01307 0.01377 0.02120 0.02518 0.02894 Eigenvalues --- 0.03158 0.03597 0.04218 0.04422 0.04741 Eigenvalues --- 0.05303 0.05597 0.05995 0.06355 0.06930 Eigenvalues --- 0.07965 0.09032 0.10003 0.10258 0.10516 Eigenvalues --- 0.11207 0.11332 0.11577 0.13190 0.13700 Eigenvalues --- 0.16614 0.17031 0.17318 0.18485 0.25553 Eigenvalues --- 0.29397 0.29750 0.30123 0.31358 0.32354 Eigenvalues --- 0.33093 0.33373 0.35283 0.35435 0.35775 Eigenvalues --- 0.36758 0.37073 0.38751 0.40611 0.41365 Eigenvalues --- 0.42086 0.44700 0.46561 0.53606 0.58420 Eigenvalues --- 0.66402 0.71290 0.87188 1.08174 1.19136 Eigenvalues --- 1.20712 1.44517 5.811821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24635 0.02546 0.00358 0.00707 0.01036 R6 R7 R8 R9 R10 1 0.01414 0.00588 -0.00546 0.00394 0.00020 R11 R12 R13 R14 R15 1 0.22148 0.04280 0.02095 -0.23103 -0.00323 R16 R17 R18 R19 R20 1 0.17751 0.00050 0.02702 0.00463 -0.02967 R21 R22 R23 R24 A1 1 0.00157 -0.00522 -0.00315 -0.06374 -0.01114 A2 A3 A4 A5 A6 1 -0.03722 -0.03172 -0.13755 -0.04297 0.07364 A7 A8 A9 A10 A11 1 -0.17874 -0.02016 0.02257 -0.00297 -0.01272 A12 A13 A14 A15 A16 1 0.01935 -0.00675 0.02614 -0.01676 -0.06426 A17 A18 A19 A20 A21 1 -0.00552 -0.05992 -0.01552 0.06512 -0.03995 A22 A23 A24 A25 A26 1 0.05686 -0.02370 0.04504 -0.06230 -0.03346 A27 A28 A29 A30 A31 1 -0.08484 -0.02789 0.07435 0.05002 0.01493 A32 A33 A34 A35 A36 1 -0.02501 -0.02299 0.09633 -0.14883 0.00773 A37 A38 A39 D1 D2 1 0.05088 0.01983 -0.17253 0.04346 0.22102 D3 D4 D5 D6 D7 1 -0.14567 0.03189 0.06621 0.04717 -0.09880 D8 D9 D10 D11 D12 1 -0.11784 0.25787 0.00862 -0.11486 -0.10156 D13 D14 D15 D16 D17 1 0.13310 0.14641 -0.14758 -0.11247 -0.12811 D18 D19 D20 D21 D22 1 0.13489 0.14552 0.17981 0.12755 -0.01475 D23 D24 D25 D26 D27 1 -0.06700 -0.18054 -0.12088 -0.12467 0.02397 D28 D29 D30 D31 D32 1 0.08362 0.07984 -0.02662 -0.07043 0.03523 D33 D34 D35 D36 D37 1 -0.00858 -0.15325 0.02240 -0.11839 0.05726 D38 D39 D40 D41 D42 1 0.14102 0.12931 0.12543 -0.03397 -0.04568 D43 D44 D45 D46 D47 1 -0.04956 0.02772 -0.08371 -0.14643 0.08324 D48 D49 D50 D51 D52 1 -0.02819 -0.09091 0.07552 -0.03591 -0.09864 D53 D54 D55 1 -0.03286 0.06849 0.01402 RFO step: Lambda0=4.579451099D-04 Lambda=-5.12586985D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.196 Iteration 1 RMS(Cart)= 0.02972525 RMS(Int)= 0.00059241 Iteration 2 RMS(Cart)= 0.00152980 RMS(Int)= 0.00017350 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00017350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66562 0.00741 0.00000 -0.00321 -0.00321 2.66241 R2 2.06684 0.00020 0.00000 -0.00601 -0.00601 2.06084 R3 2.81085 0.00253 0.00000 -0.00163 -0.00158 2.80927 R4 2.06760 0.00121 0.00000 -0.01015 -0.01015 2.05745 R5 2.81458 -0.00044 0.00000 0.00247 0.00242 2.81700 R6 4.13247 -0.00285 0.00000 0.15625 0.15625 4.28872 R7 2.30603 0.00089 0.00000 0.00081 0.00081 2.30685 R8 2.66310 -0.00039 0.00000 0.00207 0.00209 2.66519 R9 2.30600 0.00057 0.00000 0.00010 0.00010 2.30611 R10 2.66372 0.00006 0.00000 -0.00212 -0.00216 2.66156 R11 2.64828 0.00425 0.00000 0.00396 0.00388 2.65216 R12 2.82627 0.00024 0.00000 0.00360 0.00355 2.82982 R13 2.08536 -0.00051 0.00000 -0.00059 -0.00059 2.08477 R14 2.62347 0.00333 0.00000 0.00775 0.00772 2.63119 R15 2.07892 0.00022 0.00000 -0.00093 -0.00093 2.07799 R16 2.63626 0.00962 0.00000 0.00190 0.00195 2.63821 R17 2.07924 0.00017 0.00000 0.00038 0.00038 2.07962 R18 2.81952 -0.00038 0.00000 -0.00246 -0.00239 2.81714 R19 2.08109 0.00260 0.00000 0.00053 0.00053 2.08162 R20 2.87498 0.00319 0.00000 0.00429 0.00432 2.87929 R21 2.12416 -0.00006 0.00000 0.00090 0.00090 2.12506 R22 2.12615 -0.00116 0.00000 -0.00753 -0.00753 2.11862 R23 2.12414 0.00053 0.00000 0.00098 0.00098 2.12513 R24 2.11377 -0.00272 0.00000 -0.00852 -0.00852 2.10525 A1 2.22397 -0.00132 0.00000 0.01072 0.01052 2.23449 A2 1.87073 -0.00169 0.00000 -0.00200 -0.00219 1.86854 A3 2.08983 0.00105 0.00000 0.00679 0.00656 2.09639 A4 2.16295 0.00826 0.00000 0.03208 0.03217 2.19511 A5 1.86361 -0.00107 0.00000 0.00335 0.00334 1.86695 A6 2.13742 -0.00726 0.00000 -0.03414 -0.03412 2.10329 A7 1.84535 -0.00141 0.00000 -0.02778 -0.02778 1.81757 A8 2.35252 -0.00021 0.00000 -0.00122 -0.00124 2.35128 A9 1.89984 0.00077 0.00000 0.00221 0.00224 1.90208 A10 2.03026 -0.00054 0.00000 -0.00112 -0.00114 2.02912 A11 2.35179 -0.00045 0.00000 -0.00107 -0.00102 2.35077 A12 1.90141 0.00165 0.00000 -0.00100 -0.00113 1.90028 A13 2.02993 -0.00120 0.00000 0.00202 0.00207 2.03201 A14 1.88508 0.00047 0.00000 -0.00038 -0.00047 1.88461 A15 2.07845 -0.00279 0.00000 -0.02375 -0.02470 2.05375 A16 2.07898 0.00160 0.00000 -0.00717 -0.00805 2.07093 A17 2.02351 0.00154 0.00000 -0.00107 -0.00198 2.02152 A18 2.05102 0.00145 0.00000 -0.00736 -0.00762 2.04340 A19 2.10527 -0.00028 0.00000 0.00429 0.00439 2.10966 A20 2.11035 -0.00074 0.00000 0.00266 0.00280 2.11315 A21 2.04821 0.00201 0.00000 0.00516 0.00503 2.05324 A22 2.10906 -0.00026 0.00000 0.00064 0.00069 2.10974 A23 2.11076 -0.00157 0.00000 -0.00482 -0.00474 2.10601 A24 2.11352 -0.00615 0.00000 -0.01204 -0.01242 2.10110 A25 2.09637 0.00198 0.00000 0.00913 0.00897 2.10534 A26 2.02223 0.00317 0.00000 0.01475 0.01462 2.03685 A27 1.97101 0.00426 0.00000 0.00094 0.00086 1.97187 A28 1.90344 -0.00176 0.00000 -0.00964 -0.00956 1.89387 A29 1.89457 -0.00018 0.00000 -0.00046 -0.00051 1.89406 A30 1.89641 0.00191 0.00000 -0.00297 -0.00301 1.89341 A31 1.92363 -0.00410 0.00000 -0.00030 -0.00024 1.92339 A32 1.87217 -0.00035 0.00000 0.01303 0.01303 1.88520 A33 1.96362 0.00129 0.00000 -0.00086 -0.00102 1.96260 A34 1.87682 0.00471 0.00000 -0.00671 -0.00660 1.87023 A35 1.86638 0.00006 0.00000 0.01182 0.01181 1.87819 A36 1.90653 -0.00385 0.00000 0.00244 0.00243 1.90896 A37 1.96488 -0.00379 0.00000 -0.00485 -0.00478 1.96010 A38 1.88179 0.00211 0.00000 -0.00198 -0.00199 1.87980 A39 1.75912 -0.01999 0.00000 -0.03252 -0.03252 1.72660 D1 0.01111 -0.00083 0.00000 -0.06624 -0.06622 -0.05511 D2 -2.63237 0.00198 0.00000 -0.05684 -0.05696 -2.68933 D3 2.68025 -0.00492 0.00000 -0.03041 -0.03028 2.64997 D4 0.03677 -0.00212 0.00000 -0.02101 -0.02101 0.01575 D5 -3.08760 0.00085 0.00000 0.01337 0.01337 -3.07423 D6 0.01548 0.00152 0.00000 0.00876 0.00876 0.02423 D7 -0.37529 -0.00356 0.00000 0.04744 0.04744 -0.32784 D8 2.72779 -0.00289 0.00000 0.04284 0.04283 2.77062 D9 1.38872 -0.00139 0.00000 -0.00919 -0.00906 1.37966 D10 -2.32587 -0.00195 0.00000 -0.00568 -0.00580 -2.33168 D11 3.05193 0.00182 0.00000 0.02035 0.02037 3.07230 D12 -0.07758 0.00200 0.00000 0.02668 0.02671 -0.05087 D13 0.39946 -0.00085 0.00000 0.00651 0.00653 0.40599 D14 -2.73005 -0.00067 0.00000 0.01284 0.01287 -2.71719 D15 0.16250 -0.02998 0.00000 0.03157 0.03157 0.19407 D16 -0.06430 -0.00025 0.00000 0.00805 0.00806 -0.05624 D17 3.04680 0.00029 0.00000 0.00438 0.00439 3.05119 D18 0.08739 -0.00095 0.00000 -0.02143 -0.02140 0.06599 D19 -3.04463 -0.00081 0.00000 -0.01640 -0.01635 -3.06098 D20 0.67950 -0.00198 0.00000 0.05791 0.05762 0.73712 D21 -2.65478 0.00039 0.00000 0.05575 0.05543 -2.59934 D22 -2.95117 -0.00077 0.00000 -0.01376 -0.01361 -2.96478 D23 -0.00225 0.00159 0.00000 -0.01592 -0.01580 -0.01805 D24 -0.67053 -0.00053 0.00000 -0.04938 -0.04922 -0.71975 D25 1.42957 -0.00140 0.00000 -0.05134 -0.05119 1.37837 D26 -2.83647 0.00338 0.00000 -0.05104 -0.05091 -2.88738 D27 2.94502 -0.00176 0.00000 0.02149 0.02144 2.96646 D28 -1.23807 -0.00263 0.00000 0.01953 0.01947 -1.21860 D29 0.77908 0.00214 0.00000 0.01982 0.01975 0.79883 D30 -0.03716 0.00260 0.00000 -0.03314 -0.03330 -0.07046 D31 2.91993 0.00348 0.00000 -0.02777 -0.02783 2.89209 D32 -2.98548 0.00017 0.00000 -0.03116 -0.03129 -3.01677 D33 -0.02840 0.00106 0.00000 -0.02578 -0.02582 -0.05422 D34 -0.58830 0.00028 0.00000 -0.00003 -0.00005 -0.58836 D35 2.90503 0.00295 0.00000 -0.04237 -0.04230 2.86273 D36 2.73799 -0.00076 0.00000 -0.00602 -0.00611 2.73187 D37 -0.05186 0.00191 0.00000 -0.04836 -0.04836 -0.10022 D38 0.54225 -0.00231 0.00000 0.00616 0.00620 0.54845 D39 2.65247 0.00167 0.00000 -0.00373 -0.00368 2.64879 D40 -1.59630 0.00019 0.00000 0.00625 0.00630 -1.58999 D41 -2.93693 -0.00501 0.00000 0.04601 0.04604 -2.89090 D42 -0.82672 -0.00102 0.00000 0.03612 0.03616 -0.79056 D43 1.20770 -0.00250 0.00000 0.04610 0.04614 1.25384 D44 0.07295 0.00158 0.00000 0.01715 0.01729 0.09023 D45 -2.00993 -0.00256 0.00000 0.02448 0.02457 -1.98536 D46 2.18334 -0.00018 0.00000 0.02842 0.02848 2.21183 D47 -2.04126 -0.00030 0.00000 0.03081 0.03089 -2.01037 D48 2.15905 -0.00444 0.00000 0.03814 0.03817 2.19723 D49 0.06914 -0.00205 0.00000 0.04208 0.04208 0.11122 D50 2.19517 0.00133 0.00000 0.01699 0.01705 2.21222 D51 0.11229 -0.00281 0.00000 0.02431 0.02434 0.13663 D52 -1.97762 -0.00042 0.00000 0.02825 0.02825 -1.94937 D53 0.70235 -0.01951 0.00000 -0.04238 -0.04247 0.65988 D54 -1.46282 -0.01873 0.00000 -0.04651 -0.04644 -1.50926 D55 2.71617 -0.01299 0.00000 -0.04521 -0.04519 2.67098 Item Value Threshold Converged? Maximum Force 0.029985 0.000450 NO RMS Force 0.005003 0.000300 NO Maximum Displacement 0.085638 0.001800 NO RMS Displacement 0.029388 0.001200 NO Predicted change in Energy=-1.055403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780947 1.056621 -0.265223 2 6 0 -0.621812 0.925463 -0.270792 3 1 0 1.528567 0.272052 -0.143531 4 1 0 -1.173811 -0.010259 -0.199273 5 6 0 1.107225 2.284575 -1.037015 6 8 0 2.141948 2.827348 -1.390466 7 6 0 -1.162033 2.063852 -1.067281 8 8 0 -2.274982 2.400015 -1.438177 9 8 0 -0.092613 2.889121 -1.465991 10 6 0 -1.345981 1.548514 1.598434 11 6 0 -0.773452 2.826492 1.691678 12 6 0 0.616942 2.900196 1.684165 13 6 0 1.329146 1.699504 1.672020 14 6 0 0.797839 0.500457 2.380805 15 6 0 -0.724767 0.447896 2.401657 16 1 0 -2.433453 1.466878 1.431662 17 1 0 -1.390329 3.730398 1.584026 18 1 0 1.130820 3.859292 1.519425 19 1 0 2.397679 1.683513 1.404836 20 1 0 1.179260 -0.420313 1.859967 21 1 0 -1.087626 0.563934 3.459732 22 1 0 -1.119881 -0.518112 2.012009 23 1 0 1.199674 0.498307 3.427443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408888 0.000000 3 H 1.090547 2.251059 0.000000 4 H 2.227927 1.088758 2.717656 0.000000 5 C 1.486603 2.328916 2.241894 3.342334 0.000000 6 O 2.500794 3.536836 2.908714 4.523849 1.220731 7 C 2.330876 1.490692 3.362021 2.248446 2.280168 8 O 3.538253 2.504010 4.546572 2.925214 3.407870 9 O 2.358602 2.358920 3.350547 3.343645 1.410356 10 C 2.870365 2.099194 3.595389 2.385617 3.674995 11 C 3.062362 2.736456 3.897749 3.432658 3.358033 12 C 2.688080 3.042357 3.328464 3.901907 2.832699 13 C 2.113464 2.860051 2.318106 3.562278 2.780365 14 C 2.703898 3.037598 2.637879 3.287101 3.867853 15 C 3.122494 2.716735 3.403883 2.678877 4.307441 16 H 3.657882 2.544312 4.427917 2.535465 4.393108 17 H 3.909379 3.449439 4.844023 4.149644 3.898466 18 H 3.341009 3.857972 3.973904 4.820651 3.002612 19 H 2.407470 3.535490 2.268263 4.265861 2.826514 20 H 2.618477 3.097597 2.148346 3.153658 3.964103 21 H 4.196379 3.776836 4.462417 3.704787 5.291380 22 H 3.358380 2.746481 3.504995 2.269492 4.702297 23 H 3.758035 4.144540 3.593219 4.364074 4.809437 6 7 8 9 10 6 O 0.000000 7 C 3.406416 0.000000 8 O 4.437811 1.220338 0.000000 9 O 2.236690 1.408438 2.236680 0.000000 10 C 4.768080 2.721294 3.287720 3.571954 0.000000 11 C 4.242543 2.888680 3.497495 3.230841 1.403464 12 C 3.432827 3.381520 4.285140 3.229098 2.384839 13 C 3.363258 3.720550 4.811838 3.644681 2.680395 14 C 4.630717 4.263168 5.256917 4.614808 2.511273 15 C 5.316018 3.851758 4.578019 4.617130 1.497476 16 H 5.545231 2.866636 3.021892 3.987317 1.103211 17 H 4.705325 3.139892 3.418515 3.419710 2.182382 18 H 3.248808 3.895103 4.740927 3.369084 3.388286 19 H 3.031083 4.350583 5.516327 3.987065 3.751092 20 H 4.694612 4.496833 5.546512 4.861276 3.212712 21 H 6.251209 4.769605 5.363815 5.537083 2.121456 22 H 5.780006 4.018748 4.664065 4.976042 2.119695 23 H 5.433651 5.313298 6.274072 5.597472 3.305838 11 12 13 14 15 11 C 0.000000 12 C 1.392366 0.000000 13 C 2.385667 1.396081 0.000000 14 C 2.890379 2.505350 1.490764 0.000000 15 C 2.482772 2.885958 2.513454 1.523656 0.000000 16 H 2.161427 3.379803 3.777439 3.503725 2.213328 17 H 1.099624 2.174489 3.395264 3.981891 3.447652 18 H 2.173154 1.100489 2.174236 3.483479 3.982356 19 H 3.383009 2.174711 1.101547 2.216220 3.502867 20 H 3.792512 3.372371 2.133404 1.124531 2.161605 21 H 2.888579 3.393569 3.213444 2.173268 1.124569 22 H 3.377721 3.848229 3.321317 2.202531 1.114052 23 H 3.510919 3.024511 2.130996 1.121128 2.181342 16 17 18 19 20 16 H 0.000000 17 H 2.496967 0.000000 18 H 4.293646 2.525269 0.000000 19 H 4.836062 4.309392 2.520332 0.000000 20 H 4.098369 4.889512 4.293406 2.473414 0.000000 21 H 2.596079 3.692748 4.421049 4.198025 2.943936 22 H 2.449992 4.278568 4.946712 4.193930 2.306238 23 H 4.256863 4.533510 3.865423 2.632655 1.816937 21 22 23 21 H 0.000000 22 H 1.807696 0.000000 23 H 2.288469 2.901189 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 0.278508 -0.714253 -1.036848 2 6 0 0.245787 0.694251 -1.040393 3 1 0 -0.139677 -1.397823 -1.776542 4 1 0 -0.172406 1.319152 -1.827797 5 6 0 1.457426 -1.121070 -0.227749 6 8 0 1.982187 -2.187830 0.049438 7 6 0 1.420884 1.158701 -0.249445 8 8 0 1.901580 2.249103 0.013576 9 8 0 2.094918 0.035331 0.267675 10 6 0 -1.238189 1.318973 0.306512 11 6 0 -0.841947 0.641540 1.470036 12 6 0 -0.818938 -0.749616 1.416749 13 6 0 -1.271803 -1.360527 0.245961 14 6 0 -2.379677 -0.750257 -0.543066 15 6 0 -2.405807 0.770568 -0.453984 16 1 0 -1.105742 2.413233 0.260374 17 1 0 -0.392359 1.184725 2.313833 18 1 0 -0.305328 -1.336170 2.193430 19 1 0 -1.040179 -2.417297 0.038613 20 1 0 -2.252695 -1.042087 -1.621620 21 1 0 -3.336469 1.096699 0.086534 22 1 0 -2.410618 1.252926 -1.458185 23 1 0 -3.351467 -1.176055 -0.180784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599450 0.8758729 0.6629462 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7486547886 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= 12.643646 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.349376 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.239321 Diff=-0.890D+00 RMSDP= 0.242D-02. It= 4 PL= 0.343D-02 DiagD=F ESCF= -1.377825 Diff=-0.139D+00 RMSDP= 0.292D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.338431 Diff= 0.394D-01 RMSDP= 0.124D-03. It= 6 PL= 0.717D-03 DiagD=F ESCF= -1.338815 Diff=-0.384D-03 RMSDP= 0.121D-03. It= 7 PL= 0.127D-03 DiagD=F ESCF= -1.339047 Diff=-0.232D-03 RMSDP= 0.125D-04. It= 8 PL= 0.724D-04 DiagD=F ESCF= -1.338940 Diff= 0.107D-03 RMSDP= 0.823D-05. It= 9 PL= 0.538D-04 DiagD=F ESCF= -1.338941 Diff=-0.116D-05 RMSDP= 0.171D-04. It= 10 PL= 0.758D-05 DiagD=F ESCF= -1.338944 Diff=-0.298D-05 RMSDP= 0.118D-05. It= 11 PL= 0.463D-05 DiagD=F ESCF= -1.338942 Diff= 0.189D-05 RMSDP= 0.804D-06. It= 12 PL= 0.275D-05 DiagD=F ESCF= -1.338942 Diff=-0.108D-07 RMSDP= 0.134D-05. It= 13 PL= 0.924D-06 DiagD=F ESCF= -1.338942 Diff=-0.198D-07 RMSDP= 0.243D-06. It= 14 PL= 0.566D-06 DiagD=F ESCF= -1.338942 Diff= 0.875D-08 RMSDP= 0.182D-06. 3-point extrapolation. It= 15 PL= 0.417D-06 DiagD=F ESCF= -1.338942 Diff=-0.606D-09 RMSDP= 0.428D-06. It= 16 PL= 0.157D-05 DiagD=F ESCF= -1.338942 Diff=-0.262D-09 RMSDP= 0.215D-06. It= 17 PL= 0.482D-06 DiagD=F ESCF= -1.338942 Diff= 0.564D-09 RMSDP= 0.161D-06. It= 18 PL= 0.355D-06 DiagD=F ESCF= -1.338942 Diff=-0.415D-09 RMSDP= 0.416D-06. It= 19 PL= 0.683D-07 DiagD=F ESCF= -1.338942 Diff=-0.159D-08 RMSDP= 0.241D-07. Energy= -0.049206190065 NIter= 20. Dipole moment= -2.315426 -0.062095 -0.706225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011662864 0.007458474 0.011641204 2 6 -0.015463550 0.005368297 0.010569212 3 1 -0.001159038 -0.005316350 -0.006314173 4 1 -0.001375609 -0.003813273 -0.001626063 5 6 -0.001318868 -0.000757052 -0.005491806 6 8 -0.000048668 0.001216653 0.001496753 7 6 0.001497689 -0.001547769 -0.002481291 8 8 -0.000286084 0.000935061 0.000680060 9 8 0.000801769 -0.000014322 -0.001409234 10 6 -0.001710112 -0.004719224 0.001705617 11 6 0.009014023 0.005076770 -0.005486512 12 6 -0.009012358 0.007086030 0.002840065 13 6 0.003409736 -0.008450628 -0.012645285 14 6 -0.002418342 -0.003402158 -0.004227523 15 6 -0.001775800 0.008334366 -0.002128633 16 1 0.000219752 -0.001221048 -0.002279857 17 1 0.000151429 0.000184741 -0.000244364 18 1 -0.000024238 0.000349477 0.001928486 19 1 0.003562321 0.003018845 0.007215219 20 1 0.001677804 -0.001185345 0.003637576 21 1 0.000253009 -0.001409154 0.000543624 22 1 0.002545779 -0.006738276 0.001044520 23 1 -0.000203510 -0.000454117 0.001032405 ------------------------------------------------------------------- Cartesian Forces: Max 0.015463550 RMS 0.004912527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022892121 RMS 0.003904625 Search for a saddle point. Step number 20 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 Eigenvalues --- -0.20868 -0.00452 0.00276 0.00900 0.01028 Eigenvalues --- 0.01308 0.01406 0.02119 0.02583 0.02906 Eigenvalues --- 0.03257 0.04212 0.04286 0.04553 0.04738 Eigenvalues --- 0.05421 0.05589 0.06100 0.06362 0.07025 Eigenvalues --- 0.07965 0.08989 0.10025 0.10204 0.10383 Eigenvalues --- 0.11252 0.11359 0.11764 0.13279 0.13621 Eigenvalues --- 0.16592 0.17026 0.17358 0.18383 0.25733 Eigenvalues --- 0.29415 0.29757 0.30255 0.31383 0.32337 Eigenvalues --- 0.33087 0.33376 0.35280 0.35450 0.35789 Eigenvalues --- 0.36747 0.37066 0.38767 0.40605 0.41359 Eigenvalues --- 0.42068 0.44614 0.46501 0.53631 0.58443 Eigenvalues --- 0.66532 0.71137 0.87175 1.08291 1.19137 Eigenvalues --- 1.20718 1.44733 5.809431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24388 0.02438 0.00216 0.00620 0.01290 R6 R7 R8 R9 R10 1 0.09723 0.00600 -0.00476 0.00385 -0.00004 R11 R12 R13 R14 R15 1 0.22447 0.04579 0.02116 -0.23164 -0.00341 R16 R17 R18 R19 R20 1 0.17726 0.00050 0.02625 0.00446 -0.02836 R21 R22 R23 R24 A1 1 0.00232 -0.00735 -0.00311 -0.06396 -0.00171 A2 A3 A4 A5 A6 1 -0.03557 -0.02802 -0.12758 -0.04268 0.06632 A7 A8 A9 A10 A11 1 -0.19671 -0.02013 0.02279 -0.00340 -0.01372 A12 A13 A14 A15 A16 1 0.01996 -0.00643 0.02704 -0.03163 -0.07315 A17 A18 A19 A20 A21 1 -0.01291 -0.06345 -0.01460 0.06698 -0.04282 A22 A23 A24 A25 A26 1 0.05929 -0.02303 0.04343 -0.05564 -0.02548 A27 A28 A29 A30 A31 1 -0.08720 -0.03269 0.07560 0.04175 0.01943 A32 A33 A34 A35 A36 1 -0.01585 -0.02723 0.09436 -0.14928 0.00740 A37 A38 A39 D1 D2 1 0.05981 0.01776 -0.18751 0.01340 0.19404 D3 D4 D5 D6 D7 1 -0.15602 0.02462 0.07066 0.04789 -0.07461 D8 D9 D10 D11 D12 1 -0.09738 0.24625 0.00472 -0.10345 -0.08970 D13 D14 D15 D16 D17 1 0.13118 0.14493 -0.12841 -0.10588 -0.12454 D18 D19 D20 D21 D22 1 0.12205 0.13312 0.20440 0.14902 -0.01859 D23 D24 D25 D26 D27 1 -0.07397 -0.20145 -0.14650 -0.15253 0.03427 D28 D29 D30 D31 D32 1 0.08923 0.08320 -0.04146 -0.08522 0.02374 D33 D34 D35 D36 D37 1 -0.02002 -0.15091 -0.00417 -0.11611 0.03062 D38 D39 D40 D41 D42 1 0.14203 0.11663 0.12131 -0.00497 -0.03036 D43 D44 D45 D46 D47 1 -0.02569 0.03801 -0.06792 -0.13322 0.10591 D48 D49 D50 D51 D52 1 -0.00002 -0.06532 0.08907 -0.01686 -0.08216 D53 D54 D55 1 -0.04843 0.05283 -0.00476 RFO step: Lambda0=1.323413422D-03 Lambda=-4.97287057D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.217 Iteration 1 RMS(Cart)= 0.04371839 RMS(Int)= 0.00082843 Iteration 2 RMS(Cart)= 0.00232139 RMS(Int)= 0.00012413 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00012412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 0.00947 0.00000 -0.00001 0.00004 2.66245 R2 2.06084 0.00233 0.00000 0.00144 0.00144 2.06227 R3 2.80927 0.00204 0.00000 0.00670 0.00674 2.81602 R4 2.05745 0.00355 0.00000 -0.00201 -0.00201 2.05544 R5 2.81700 0.00068 0.00000 -0.00708 -0.00710 2.80990 R6 4.28872 -0.00596 0.00000 -0.15527 -0.15527 4.13345 R7 2.30685 0.00007 0.00000 -0.00020 -0.00020 2.30665 R8 2.66519 -0.00021 0.00000 -0.00203 -0.00205 2.66314 R9 2.30611 0.00031 0.00000 0.00005 0.00005 2.30616 R10 2.66156 0.00101 0.00000 0.00363 0.00358 2.66514 R11 2.65216 0.00693 0.00000 -0.00738 -0.00739 2.64477 R12 2.82982 0.00142 0.00000 -0.00398 -0.00405 2.82577 R13 2.08477 0.00022 0.00000 -0.00108 -0.00108 2.08368 R14 2.63119 -0.00453 0.00000 0.00428 0.00435 2.63554 R15 2.07799 0.00009 0.00000 -0.00010 -0.00010 2.07789 R16 2.63821 0.00818 0.00000 0.00472 0.00480 2.64302 R17 2.07962 0.00000 0.00000 0.00001 0.00001 2.07964 R18 2.81714 0.00288 0.00000 0.00218 0.00220 2.81933 R19 2.08162 0.00166 0.00000 0.00180 0.00180 2.08342 R20 2.87929 0.00145 0.00000 -0.00064 -0.00071 2.87859 R21 2.12506 -0.00015 0.00000 -0.00115 -0.00115 2.12391 R22 2.11862 0.00089 0.00000 -0.00189 -0.00189 2.11673 R23 2.12513 0.00028 0.00000 -0.00004 -0.00004 2.12509 R24 2.10525 0.00106 0.00000 0.00126 0.00126 2.10651 A1 2.23449 -0.00228 0.00000 -0.01095 -0.01123 2.22326 A2 1.86854 -0.00121 0.00000 -0.00443 -0.00456 1.86398 A3 2.09639 0.00161 0.00000 -0.00097 -0.00139 2.09500 A4 2.19511 -0.00076 0.00000 0.00272 0.00266 2.19777 A5 1.86695 -0.00169 0.00000 0.00525 0.00533 1.87227 A6 2.10329 0.00143 0.00000 -0.00419 -0.00423 2.09907 A7 1.81757 -0.01096 0.00000 0.03043 0.03043 1.84800 A8 2.35128 0.00001 0.00000 -0.00233 -0.00236 2.34892 A9 1.90208 0.00056 0.00000 0.00039 0.00045 1.90254 A10 2.02912 -0.00057 0.00000 0.00211 0.00207 2.03119 A11 2.35077 -0.00019 0.00000 0.00314 0.00315 2.35392 A12 1.90028 0.00114 0.00000 -0.00094 -0.00097 1.89931 A13 2.03201 -0.00096 0.00000 -0.00225 -0.00223 2.02977 A14 1.88461 0.00116 0.00000 0.00050 0.00045 1.88507 A15 2.05375 -0.00039 0.00000 0.01295 0.01246 2.06621 A16 2.07093 0.00061 0.00000 0.00812 0.00788 2.07882 A17 2.02152 0.00057 0.00000 0.00185 0.00152 2.02305 A18 2.04340 0.00223 0.00000 -0.00024 -0.00028 2.04312 A19 2.10966 -0.00042 0.00000 0.00138 0.00140 2.11107 A20 2.11315 -0.00130 0.00000 -0.00099 -0.00098 2.11217 A21 2.05324 0.00010 0.00000 0.00300 0.00306 2.05630 A22 2.10974 0.00017 0.00000 -0.00121 -0.00124 2.10850 A23 2.10601 -0.00018 0.00000 -0.00223 -0.00227 2.10375 A24 2.10110 -0.00222 0.00000 -0.00975 -0.01023 2.09088 A25 2.10534 0.00023 0.00000 -0.00356 -0.00412 2.10122 A26 2.03685 0.00106 0.00000 -0.00243 -0.00302 2.03383 A27 1.97187 0.00236 0.00000 0.00004 -0.00007 1.97180 A28 1.89387 -0.00033 0.00000 0.00545 0.00549 1.89936 A29 1.89406 0.00004 0.00000 -0.00377 -0.00373 1.89032 A30 1.89341 0.00252 0.00000 -0.00392 -0.00387 1.88954 A31 1.92339 -0.00366 0.00000 -0.00010 -0.00010 1.92329 A32 1.88520 -0.00103 0.00000 0.00256 0.00255 1.88775 A33 1.96260 -0.00071 0.00000 0.00559 0.00540 1.96801 A34 1.87023 0.00446 0.00000 0.00552 0.00552 1.87575 A35 1.87819 -0.00159 0.00000 -0.00923 -0.00916 1.86903 A36 1.90896 -0.00310 0.00000 0.00310 0.00306 1.91203 A37 1.96010 0.00078 0.00000 -0.00236 -0.00227 1.95783 A38 1.87980 0.00043 0.00000 -0.00269 -0.00270 1.87710 A39 1.72660 -0.02289 0.00000 0.03692 0.03692 1.76352 D1 -0.05511 0.00185 0.00000 0.04545 0.04534 -0.00976 D2 -2.68933 0.00347 0.00000 0.03913 0.03897 -2.65036 D3 2.64997 -0.00228 0.00000 0.00540 0.00548 2.65545 D4 0.01575 -0.00067 0.00000 -0.00092 -0.00089 0.01486 D5 -3.07423 0.00062 0.00000 -0.01096 -0.01093 -3.08517 D6 0.02423 0.00087 0.00000 -0.00564 -0.00567 0.01856 D7 -0.32784 -0.00421 0.00000 -0.05011 -0.05015 -0.37799 D8 2.77062 -0.00396 0.00000 -0.04479 -0.04488 2.72574 D9 1.37966 0.00231 0.00000 0.02519 0.02517 1.40484 D10 -2.33168 -0.00041 0.00000 0.03509 0.03510 -2.29658 D11 3.07230 0.00003 0.00000 0.00351 0.00351 3.07581 D12 -0.05087 0.00025 0.00000 0.00731 0.00728 -0.04360 D13 0.40599 0.00224 0.00000 -0.00462 -0.00462 0.40137 D14 -2.71719 0.00246 0.00000 -0.00082 -0.00085 -2.71804 D15 0.19407 -0.01078 0.00000 -0.05187 -0.05187 0.14220 D16 -0.05624 -0.00075 0.00000 0.01030 0.01030 -0.04594 D17 3.05119 -0.00055 0.00000 0.01439 0.01437 3.06555 D18 0.06599 0.00040 0.00000 -0.01089 -0.01087 0.05512 D19 -3.06098 0.00057 0.00000 -0.00794 -0.00795 -3.06893 D20 0.73712 -0.00282 0.00000 -0.02785 -0.02787 0.70925 D21 -2.59934 -0.00002 0.00000 -0.02709 -0.02714 -2.62648 D22 -2.96478 -0.00117 0.00000 0.01542 0.01554 -2.94924 D23 -0.01805 0.00163 0.00000 0.01617 0.01627 -0.00179 D24 -0.71975 0.00047 0.00000 0.03996 0.04003 -0.67972 D25 1.37837 -0.00086 0.00000 0.05077 0.05080 1.42917 D26 -2.88738 0.00109 0.00000 0.04585 0.04588 -2.84150 D27 2.96646 -0.00115 0.00000 -0.00395 -0.00390 2.96256 D28 -1.21860 -0.00248 0.00000 0.00685 0.00687 -1.21173 D29 0.79883 -0.00053 0.00000 0.00193 0.00195 0.80078 D30 -0.07046 0.00360 0.00000 0.01750 0.01753 -0.05293 D31 2.89209 0.00412 0.00000 0.01455 0.01453 2.90663 D32 -3.01677 0.00069 0.00000 0.01647 0.01652 -3.00025 D33 -0.05422 0.00121 0.00000 0.01351 0.01352 -0.04069 D34 -0.58836 -0.00018 0.00000 -0.01748 -0.01748 -0.60583 D35 2.86273 0.00314 0.00000 0.04242 0.04232 2.90505 D36 2.73187 -0.00074 0.00000 -0.01464 -0.01460 2.71728 D37 -0.10022 0.00258 0.00000 0.04526 0.04520 -0.05502 D38 0.54845 -0.00254 0.00000 0.03089 0.03081 0.57927 D39 2.64879 0.00191 0.00000 0.02973 0.02967 2.67846 D40 -1.58999 0.00053 0.00000 0.03370 0.03365 -1.55634 D41 -2.89090 -0.00585 0.00000 -0.02686 -0.02687 -2.91777 D42 -0.79056 -0.00140 0.00000 -0.02802 -0.02801 -0.81857 D43 1.25384 -0.00278 0.00000 -0.02406 -0.02403 1.22981 D44 0.09023 0.00224 0.00000 -0.04301 -0.04301 0.04722 D45 -1.98536 -0.00083 0.00000 -0.05550 -0.05548 -2.04083 D46 2.21183 0.00021 0.00000 -0.05271 -0.05270 2.15912 D47 -2.01037 -0.00057 0.00000 -0.04720 -0.04721 -2.05758 D48 2.19723 -0.00364 0.00000 -0.05970 -0.05968 2.13755 D49 0.11122 -0.00260 0.00000 -0.05690 -0.05690 0.05432 D50 2.21222 0.00127 0.00000 -0.04791 -0.04794 2.16428 D51 0.13663 -0.00180 0.00000 -0.06041 -0.06040 0.07623 D52 -1.94937 -0.00075 0.00000 -0.05761 -0.05763 -2.00700 D53 0.65988 -0.01363 0.00000 0.03758 0.03752 0.69741 D54 -1.50926 -0.01211 0.00000 0.03863 0.03866 -1.47060 D55 2.67098 -0.00903 0.00000 0.03801 0.03803 2.70901 Item Value Threshold Converged? Maximum Force 0.022892 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.165260 0.001800 NO RMS Displacement 0.042735 0.001200 NO Predicted change in Energy=-9.269567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799139 1.097501 -0.257152 2 6 0 -0.598606 0.920603 -0.263826 3 1 0 1.564097 0.326427 -0.151154 4 1 0 -1.122210 -0.028230 -0.170911 5 6 0 1.081838 2.323902 -1.055044 6 8 0 2.097807 2.899990 -1.409812 7 6 0 -1.178911 2.020127 -1.079467 8 8 0 -2.302495 2.312563 -1.455410 9 8 0 -0.137187 2.871653 -1.502250 10 6 0 -1.347467 1.579576 1.619316 11 6 0 -0.748299 2.841787 1.700348 12 6 0 0.645681 2.884296 1.689901 13 6 0 1.335585 1.667920 1.665259 14 6 0 0.781459 0.486482 2.388444 15 6 0 -0.741460 0.453889 2.394946 16 1 0 -2.433388 1.511802 1.440456 17 1 0 -1.344025 3.758991 1.586764 18 1 0 1.179455 3.833205 1.529438 19 1 0 2.413123 1.642454 1.433373 20 1 0 1.151671 -0.450315 1.889888 21 1 0 -1.115057 0.533049 3.452664 22 1 0 -1.143869 -0.493182 1.966320 23 1 0 1.172426 0.501257 3.438020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408910 0.000000 3 H 1.091308 2.245668 0.000000 4 H 2.228518 1.087694 2.709690 0.000000 5 C 1.490171 2.327911 2.244883 3.342462 0.000000 6 O 2.502825 3.535803 2.914154 4.525247 1.220627 7 C 2.332407 1.486936 3.354769 2.241530 2.281198 8 O 3.540103 2.502132 4.538321 2.919302 3.407952 9 O 2.361057 2.356523 3.346342 3.339470 1.409272 10 C 2.891616 2.131023 3.630723 2.416752 3.688868 11 C 3.044487 2.751606 3.886164 3.446508 3.348103 12 C 2.647113 3.036674 3.282632 3.882122 2.835313 13 C 2.075769 2.832127 2.269620 3.505595 2.809760 14 C 2.715297 3.021188 2.662273 3.230972 3.914582 15 C 3.133896 2.703201 3.437218 2.638376 4.327100 16 H 3.674608 2.573037 4.462984 2.585998 4.386781 17 H 3.882874 3.469406 4.822866 4.181108 3.863087 18 H 3.289471 3.854938 3.907663 4.806197 2.994507 19 H 2.399957 3.531581 2.227891 4.226523 2.903259 20 H 2.670167 3.095378 2.222448 3.097674 4.046453 21 H 4.212539 3.772163 4.495338 3.666794 5.324747 22 H 3.354009 2.696228 3.533912 2.187328 4.692374 23 H 3.761535 4.125053 3.614712 4.309303 4.849522 6 7 8 9 10 6 O 0.000000 7 C 3.408837 0.000000 8 O 4.439573 1.220366 0.000000 9 O 2.237084 1.410331 2.236814 0.000000 10 C 4.773784 2.739695 3.302012 3.588651 0.000000 11 C 4.216254 2.930516 3.557304 3.260519 1.399552 12 C 3.423030 3.427145 4.348747 3.286772 2.383257 13 C 3.399271 3.739019 4.836297 3.694746 2.684899 14 C 4.688767 4.268668 5.255526 4.655153 2.513710 15 C 5.340508 3.836145 4.551564 4.625891 1.495331 16 H 5.530173 2.860441 3.007389 3.972563 1.102637 17 H 4.643657 3.187429 3.502234 3.433050 2.179661 18 H 3.217678 3.956707 4.831733 3.442276 3.387072 19 H 3.124823 4.399967 5.570563 4.078345 3.765709 20 H 4.796638 4.511293 5.545789 4.919677 3.230999 21 H 6.290355 4.770292 5.354051 5.565651 2.123770 22 H 5.781033 3.949021 4.574150 4.936244 2.111442 23 H 5.487415 5.314456 6.269096 5.633838 3.289425 11 12 13 14 15 11 C 0.000000 12 C 1.394666 0.000000 13 C 2.392021 1.398623 0.000000 14 C 2.891555 2.501182 1.491927 0.000000 15 C 2.486879 2.885849 2.514046 1.523282 0.000000 16 H 2.162390 3.380329 3.778897 3.505025 2.211978 17 H 1.099571 2.175927 3.399860 3.983678 3.455422 18 H 2.174478 1.100495 2.175152 3.478051 3.982310 19 H 3.391793 2.175277 1.102501 2.216023 3.505525 20 H 3.805751 3.378706 2.138036 1.123924 2.157919 21 H 2.921539 3.425769 3.238578 2.175202 1.124548 22 H 3.368862 3.832265 3.302830 2.201095 1.114718 23 H 3.490955 3.002042 2.128475 1.120126 2.180185 16 17 18 19 20 16 H 0.000000 17 H 2.501595 0.000000 18 H 4.295283 2.525221 0.000000 19 H 4.848276 4.315022 2.516059 0.000000 20 H 4.111513 4.902922 4.298748 2.485829 0.000000 21 H 2.597101 3.733726 4.455851 4.213830 2.923582 22 H 2.441178 4.273769 4.930144 4.182961 2.297212 23 H 4.244214 4.513591 3.839871 2.619212 1.817314 21 22 23 21 H 0.000000 22 H 1.806433 0.000000 23 H 2.287750 2.918909 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 0.280906 -0.715169 -1.016383 2 6 0 0.242505 0.693212 -1.020496 3 1 0 -0.120130 -1.391148 -1.773466 4 1 0 -0.193049 1.317454 -1.797473 5 6 0 1.477780 -1.111039 -0.221782 6 8 0 2.007466 -2.174755 0.057270 7 6 0 1.421632 1.169296 -0.249794 8 8 0 1.897832 2.263179 0.007006 9 8 0 2.117762 0.050938 0.253906 10 6 0 -1.241008 1.308366 0.380230 11 6 0 -0.849559 0.568749 1.502050 12 6 0 -0.845922 -0.820260 1.376611 13 6 0 -1.292712 -1.367762 0.169645 14 6 0 -2.399152 -0.705214 -0.580466 15 6 0 -2.393356 0.810858 -0.432541 16 1 0 -1.083744 2.399721 0.375716 17 1 0 -0.389072 1.060403 2.371120 18 1 0 -0.347948 -1.452660 2.127066 19 1 0 -1.104637 -2.428423 -0.065162 20 1 0 -2.296591 -0.952993 -1.671929 21 1 0 -3.337079 1.142447 0.081309 22 1 0 -2.347196 1.329594 -1.418126 23 1 0 -3.371718 -1.125513 -0.216948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615456 0.8686469 0.6578109 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.1497999472 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= 12.652223 Diff= 0.832D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.355353 Diff=-0.130D+02 RMSDP= 0.518D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.247344 Diff=-0.892D+00 RMSDP= 0.243D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.386481 Diff=-0.139D+00 RMSDP= 0.297D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.346979 Diff= 0.395D-01 RMSDP= 0.127D-03. It= 6 PL= 0.703D-03 DiagD=F ESCF= -1.347379 Diff=-0.400D-03 RMSDP= 0.128D-03. It= 7 PL= 0.163D-03 DiagD=F ESCF= -1.347634 Diff=-0.255D-03 RMSDP= 0.136D-04. It= 8 PL= 0.103D-03 DiagD=F ESCF= -1.347515 Diff= 0.119D-03 RMSDP= 0.883D-05. It= 9 PL= 0.681D-04 DiagD=F ESCF= -1.347517 Diff=-0.140D-05 RMSDP= 0.182D-04. It= 10 PL= 0.762D-05 DiagD=F ESCF= -1.347520 Diff=-0.353D-05 RMSDP= 0.839D-06. It= 11 PL= 0.296D-05 DiagD=F ESCF= -1.347518 Diff= 0.234D-05 RMSDP= 0.462D-06. It= 12 PL= 0.190D-05 DiagD=F ESCF= -1.347518 Diff=-0.406D-08 RMSDP= 0.668D-06. It= 13 PL= 0.778D-06 DiagD=F ESCF= -1.347518 Diff=-0.517D-08 RMSDP= 0.115D-06. It= 14 PL= 0.413D-06 DiagD=F ESCF= -1.347518 Diff= 0.233D-08 RMSDP= 0.834D-07. Energy= -0.049521345395 NIter= 15. Dipole moment= -2.330737 -0.102225 -0.703769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012128640 0.005498690 0.011988335 2 6 -0.016759554 0.005404713 0.009585258 3 1 -0.000584189 -0.005925919 -0.007506054 4 1 -0.001431058 -0.004048260 -0.000971656 5 6 -0.001353967 -0.000359798 -0.003893919 6 8 -0.000433404 0.000830173 0.001198905 7 6 0.002111968 -0.000775182 -0.002834490 8 8 -0.000348729 0.001045388 0.000737626 9 8 0.001180079 -0.000131728 -0.000858245 10 6 -0.001412034 -0.006428623 -0.000496345 11 6 0.012642312 0.005696497 -0.004857939 12 6 -0.010936211 0.008047065 0.002633716 13 6 0.002582677 -0.005441186 -0.010884153 14 6 -0.003011813 -0.003308544 -0.005709996 15 6 -0.002445333 0.007440327 -0.001000792 16 1 0.000084472 -0.000967742 -0.002167113 17 1 0.000234584 0.000230491 0.000045475 18 1 -0.000108352 0.000321524 0.001860384 19 1 0.002766336 0.002684513 0.006558790 20 1 0.002099826 -0.000828596 0.002911261 21 1 0.000456135 -0.001031775 0.000476443 22 1 0.002445478 -0.007350713 0.001606517 23 1 0.000092137 -0.000601315 0.001577993 ------------------------------------------------------------------- Cartesian Forces: Max 0.016759554 RMS 0.005019987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023007531 RMS 0.004138183 Search for a saddle point. Step number 21 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 Eigenvalues --- -0.22548 -0.02097 0.00379 0.00655 0.01032 Eigenvalues --- 0.01313 0.01331 0.02073 0.02549 0.02933 Eigenvalues --- 0.03125 0.04117 0.04268 0.04699 0.04809 Eigenvalues --- 0.05422 0.05576 0.06151 0.06482 0.07185 Eigenvalues --- 0.07979 0.09080 0.09941 0.10241 0.10521 Eigenvalues --- 0.11177 0.11384 0.12170 0.13408 0.14523 Eigenvalues --- 0.16656 0.17027 0.18222 0.18528 0.26722 Eigenvalues --- 0.29447 0.29764 0.30673 0.31557 0.32361 Eigenvalues --- 0.33104 0.33385 0.35301 0.35558 0.35866 Eigenvalues --- 0.36760 0.37135 0.38776 0.40847 0.41374 Eigenvalues --- 0.42399 0.44605 0.46719 0.53768 0.59295 Eigenvalues --- 0.68345 0.71113 0.87374 1.09926 1.19142 Eigenvalues --- 1.20801 1.46276 5.809211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23492 0.02409 0.00807 -0.00425 0.00797 R6 R7 R8 R9 R10 1 0.05988 0.00551 -0.00523 0.00349 0.00315 R11 R12 R13 R14 R15 1 0.21880 0.04418 0.01937 -0.22622 -0.00357 R16 R17 R18 R19 R20 1 0.17540 0.00080 0.03087 0.00541 -0.02106 R21 R22 R23 R24 A1 1 0.00232 -0.01294 -0.00227 -0.06115 -0.00655 A2 A3 A4 A5 A6 1 -0.04454 -0.02159 -0.10471 -0.02848 0.04546 A7 A8 A9 A10 A11 1 -0.20202 -0.02415 0.02662 -0.00310 -0.00778 A12 A13 A14 A15 A16 1 0.01370 -0.00631 0.02865 -0.03242 -0.07100 A17 A18 A19 A20 A21 1 -0.00887 -0.06035 -0.01099 0.06102 -0.04052 A22 A23 A24 A25 A26 1 0.05884 -0.02442 0.01966 -0.05265 -0.01934 A27 A28 A29 A30 A31 1 -0.07780 -0.03758 0.06229 0.02965 0.01824 A32 A33 A34 A35 A36 1 0.00706 -0.03230 0.09618 -0.15164 0.01186 A37 A38 A39 D1 D2 1 0.07334 0.00349 -0.16877 0.00825 0.16799 D3 D4 D5 D6 D7 1 -0.15961 0.00013 0.06364 0.04181 -0.08382 D8 D9 D10 D11 D12 1 -0.10565 0.24591 0.04092 -0.06531 -0.04194 D13 D14 D15 D16 D17 1 0.13347 0.15685 -0.12245 -0.06944 -0.08746 D18 D19 D20 D21 D22 1 0.06991 0.08846 0.22257 0.17046 -0.01296 D23 D24 D25 D26 D27 1 -0.06506 -0.18789 -0.12796 -0.15175 0.05811 D28 D29 D30 D31 D32 1 0.11804 0.09425 -0.05232 -0.09277 0.00833 D33 D34 D35 D36 D37 1 -0.03211 -0.16582 0.00052 -0.13458 0.03176 D38 D39 D40 D41 D42 1 0.18391 0.14542 0.16778 0.01650 -0.02198 D43 D44 D45 D46 D47 1 0.00037 -0.00229 -0.11097 -0.16996 0.07391 D48 D49 D50 D51 D52 1 -0.03477 -0.09376 0.03738 -0.07130 -0.13029 D53 D54 D55 1 -0.04173 0.05781 -0.00374 RFO step: Lambda0=1.681592229D-03 Lambda=-2.09958577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.05059491 RMS(Int)= 0.00097918 Iteration 2 RMS(Cart)= 0.00217258 RMS(Int)= 0.00015224 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00015224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 0.00983 0.00000 0.01022 0.01032 2.67278 R2 2.06227 0.00305 0.00000 -0.00210 -0.00210 2.06018 R3 2.81602 0.00131 0.00000 -0.00127 -0.00115 2.81487 R4 2.05544 0.00220 0.00000 0.00687 0.00687 2.06232 R5 2.80990 0.00083 0.00000 -0.00030 -0.00036 2.80954 R6 4.13345 -0.00700 0.00000 0.00109 0.00109 4.13454 R7 2.30665 -0.00032 0.00000 0.00051 0.00051 2.30716 R8 2.66314 -0.00025 0.00000 0.00239 0.00235 2.66549 R9 2.30616 0.00034 0.00000 0.00060 0.00060 2.30676 R10 2.66514 0.00109 0.00000 -0.00086 -0.00100 2.66414 R11 2.64477 0.00875 0.00000 0.00512 0.00517 2.64994 R12 2.82577 0.00223 0.00000 -0.00221 -0.00218 2.82359 R13 2.08368 0.00033 0.00000 0.00009 0.00009 2.08377 R14 2.63554 -0.00841 0.00000 -0.00231 -0.00228 2.63326 R15 2.07789 0.00006 0.00000 -0.00131 -0.00131 2.07658 R16 2.64302 0.00695 0.00000 0.00903 0.00901 2.65203 R17 2.07964 -0.00005 0.00000 0.00029 0.00029 2.07992 R18 2.81933 0.00456 0.00000 -0.00511 -0.00516 2.81417 R19 2.08342 0.00126 0.00000 0.00024 0.00024 2.08367 R20 2.87859 0.00194 0.00000 -0.00778 -0.00781 2.87077 R21 2.12391 0.00009 0.00000 0.00102 0.00102 2.12492 R22 2.11673 0.00150 0.00000 -0.00027 -0.00027 2.11646 R23 2.12509 0.00022 0.00000 -0.00043 -0.00043 2.12465 R24 2.10651 0.00256 0.00000 -0.00508 -0.00508 2.10143 A1 2.22326 -0.00221 0.00000 -0.00029 -0.00038 2.22288 A2 1.86398 -0.00142 0.00000 0.00193 0.00163 1.86561 A3 2.09500 0.00168 0.00000 -0.01424 -0.01427 2.08073 A4 2.19777 -0.00650 0.00000 0.00359 0.00357 2.20134 A5 1.87227 -0.00132 0.00000 -0.00571 -0.00614 1.86613 A6 2.09907 0.00683 0.00000 -0.01020 -0.01011 2.08896 A7 1.84800 -0.01895 0.00000 0.01066 0.01066 1.85865 A8 2.34892 -0.00004 0.00000 0.00172 0.00187 2.35079 A9 1.90254 0.00070 0.00000 -0.00196 -0.00226 1.90028 A10 2.03119 -0.00067 0.00000 0.00028 0.00043 2.03162 A11 2.35392 0.00020 0.00000 -0.00354 -0.00325 2.35067 A12 1.89931 0.00047 0.00000 0.00247 0.00189 1.90120 A13 2.02977 -0.00067 0.00000 0.00106 0.00135 2.03112 A14 1.88507 0.00152 0.00000 -0.00069 -0.00152 1.88355 A15 2.06621 0.00046 0.00000 -0.00221 -0.00235 2.06386 A16 2.07882 -0.00036 0.00000 0.00545 0.00545 2.08427 A17 2.02305 0.00025 0.00000 -0.00205 -0.00193 2.02111 A18 2.04312 0.00326 0.00000 -0.01174 -0.01176 2.03137 A19 2.11107 -0.00080 0.00000 -0.00096 -0.00107 2.10999 A20 2.11217 -0.00191 0.00000 0.00852 0.00841 2.12058 A21 2.05630 -0.00109 0.00000 0.00654 0.00650 2.06280 A22 2.10850 0.00066 0.00000 -0.00342 -0.00340 2.10510 A23 2.10375 0.00048 0.00000 -0.00500 -0.00503 2.09872 A24 2.09088 -0.00064 0.00000 0.01576 0.01556 2.10644 A25 2.10122 -0.00051 0.00000 -0.00814 -0.00815 2.09307 A26 2.03383 0.00021 0.00000 -0.00316 -0.00304 2.03079 A27 1.97180 0.00246 0.00000 -0.01540 -0.01574 1.95606 A28 1.89936 -0.00041 0.00000 0.01201 0.01202 1.91138 A29 1.89032 -0.00047 0.00000 0.02255 0.02269 1.91301 A30 1.88954 0.00275 0.00000 -0.00502 -0.00495 1.88459 A31 1.92329 -0.00348 0.00000 0.00650 0.00674 1.93003 A32 1.88775 -0.00096 0.00000 -0.02127 -0.02140 1.86634 A33 1.96801 -0.00286 0.00000 0.01491 0.01465 1.98265 A34 1.87575 0.00488 0.00000 -0.00681 -0.00677 1.86898 A35 1.86903 -0.00315 0.00000 -0.00243 -0.00226 1.86678 A36 1.91203 -0.00275 0.00000 -0.00344 -0.00324 1.90879 A37 1.95783 0.00524 0.00000 -0.02437 -0.02433 1.93350 A38 1.87710 -0.00126 0.00000 0.02340 0.02335 1.90045 A39 1.76352 -0.02301 0.00000 -0.02000 -0.02000 1.74352 D1 -0.00976 0.00402 0.00000 0.02486 0.02486 0.01510 D2 -2.65036 0.00369 0.00000 0.05336 0.05343 -2.59693 D3 2.65545 0.00025 0.00000 -0.00676 -0.00688 2.64857 D4 0.01486 -0.00008 0.00000 0.02175 0.02168 0.03654 D5 -3.08517 0.00070 0.00000 0.01783 0.01782 -3.06735 D6 0.01856 0.00058 0.00000 0.01924 0.01916 0.03773 D7 -0.37799 -0.00392 0.00000 -0.00688 -0.00679 -0.38479 D8 2.72574 -0.00405 0.00000 -0.00547 -0.00545 2.72029 D9 1.40484 0.00389 0.00000 0.04569 0.04575 1.45059 D10 -2.29658 0.00152 0.00000 0.01568 0.01562 -2.28095 D11 3.07581 -0.00063 0.00000 -0.05667 -0.05657 3.01924 D12 -0.04360 -0.00043 0.00000 -0.05598 -0.05592 -0.09952 D13 0.40137 0.00345 0.00000 -0.03473 -0.03480 0.36657 D14 -2.71804 0.00365 0.00000 -0.03404 -0.03415 -2.75219 D15 0.14220 0.00288 0.00000 -0.05611 -0.05611 0.08609 D16 -0.04594 -0.00090 0.00000 -0.05438 -0.05425 -0.10019 D17 3.06555 -0.00099 0.00000 -0.05322 -0.05313 3.01242 D18 0.05512 0.00088 0.00000 0.06803 0.06809 0.12322 D19 -3.06893 0.00103 0.00000 0.06864 0.06868 -3.00025 D20 0.70925 -0.00231 0.00000 -0.00866 -0.00890 0.70035 D21 -2.62648 0.00061 0.00000 -0.03158 -0.03156 -2.65805 D22 -2.94924 -0.00151 0.00000 -0.00682 -0.00705 -2.95628 D23 -0.00179 0.00141 0.00000 -0.02973 -0.02971 -0.03150 D24 -0.67972 0.00052 0.00000 -0.03161 -0.03176 -0.71148 D25 1.42917 -0.00137 0.00000 -0.03130 -0.03139 1.39778 D26 -2.84150 -0.00200 0.00000 -0.00876 -0.00882 -2.85033 D27 2.96256 -0.00008 0.00000 -0.03559 -0.03571 2.92685 D28 -1.21173 -0.00197 0.00000 -0.03529 -0.03534 -1.24707 D29 0.80078 -0.00259 0.00000 -0.01275 -0.01278 0.78800 D30 -0.05293 0.00373 0.00000 0.01121 0.01126 -0.04167 D31 2.90663 0.00408 0.00000 -0.00088 -0.00072 2.90591 D32 -3.00025 0.00067 0.00000 0.03526 0.03521 -2.96504 D33 -0.04069 0.00103 0.00000 0.02317 0.02323 -0.01746 D34 -0.60583 -0.00012 0.00000 0.00803 0.00828 -0.59755 D35 2.90505 0.00273 0.00000 -0.00520 -0.00497 2.90008 D36 2.71728 -0.00050 0.00000 0.01992 0.02005 2.73732 D37 -0.05502 0.00235 0.00000 0.00669 0.00679 -0.04823 D38 0.57927 -0.00269 0.00000 -0.04363 -0.04351 0.53576 D39 2.67846 0.00207 0.00000 -0.05156 -0.05166 2.62680 D40 -1.55634 0.00044 0.00000 -0.05778 -0.05768 -1.61402 D41 -2.91777 -0.00558 0.00000 -0.03213 -0.03194 -2.94971 D42 -0.81857 -0.00081 0.00000 -0.04006 -0.04010 -0.85867 D43 1.22981 -0.00245 0.00000 -0.04628 -0.04612 1.18369 D44 0.04722 0.00291 0.00000 0.04961 0.04960 0.09682 D45 -2.04083 0.00047 0.00000 0.05091 0.05091 -1.98993 D46 2.15912 0.00055 0.00000 0.03939 0.03929 2.19841 D47 -2.05758 -0.00003 0.00000 0.04772 0.04776 -2.00982 D48 2.13755 -0.00246 0.00000 0.04902 0.04907 2.18662 D49 0.05432 -0.00238 0.00000 0.03750 0.03745 0.09178 D50 2.16428 0.00149 0.00000 0.07269 0.07270 2.23697 D51 0.07623 -0.00094 0.00000 0.07400 0.07400 0.15023 D52 -2.00700 -0.00086 0.00000 0.06247 0.06238 -1.94462 D53 0.69741 -0.01081 0.00000 0.02499 0.02493 0.72233 D54 -1.47060 -0.00839 0.00000 0.02373 0.02370 -1.44691 D55 2.70901 -0.00734 0.00000 0.02735 0.02745 2.73646 Item Value Threshold Converged? Maximum Force 0.023008 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.186490 0.001800 NO RMS Displacement 0.050686 0.001200 NO Predicted change in Energy=-1.146893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818130 1.152922 -0.237201 2 6 0 -0.578831 0.931699 -0.233626 3 1 0 1.606705 0.404340 -0.157781 4 1 0 -1.077049 -0.034378 -0.136269 5 6 0 1.059840 2.380701 -1.045243 6 8 0 2.055546 2.977241 -1.423790 7 6 0 -1.187014 1.991874 -1.080124 8 8 0 -2.310602 2.213877 -1.502426 9 8 0 -0.181410 2.900854 -1.467494 10 6 0 -1.345335 1.588489 1.613447 11 6 0 -0.733534 2.848743 1.675672 12 6 0 0.659858 2.861130 1.682076 13 6 0 1.333810 1.630163 1.678191 14 6 0 0.766920 0.451008 2.389478 15 6 0 -0.751881 0.474006 2.412391 16 1 0 -2.430355 1.521657 1.428582 17 1 0 -1.315145 3.766896 1.513643 18 1 0 1.212873 3.796561 1.507236 19 1 0 2.412887 1.594564 1.454331 20 1 0 1.091976 -0.492373 1.871035 21 1 0 -1.106877 0.601425 3.471558 22 1 0 -1.167021 -0.473850 2.005154 23 1 0 1.175815 0.408199 3.431270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414374 0.000000 3 H 1.090199 2.249540 0.000000 4 H 2.238654 1.091332 2.719462 0.000000 5 C 1.489563 2.333146 2.234424 3.350393 0.000000 6 O 2.503464 3.541281 2.902422 4.532186 1.220897 7 C 2.331300 1.486747 3.343030 2.238002 2.280516 8 O 3.537709 2.500572 4.519711 2.905630 3.405397 9 O 2.359655 2.357529 3.338456 3.345133 1.410517 10 C 2.880139 2.104894 3.640604 2.401495 3.671661 11 C 2.990411 2.710057 3.848815 3.422502 3.292208 12 C 2.574228 2.987803 3.212073 3.834995 2.798047 13 C 2.040199 2.793043 2.224389 3.446041 2.838214 14 C 2.719329 2.987103 2.682526 3.164683 3.950547 15 C 3.153759 2.690880 3.489064 2.619132 4.344312 16 H 3.669259 2.557172 4.479152 2.588715 4.363397 17 H 3.801208 3.410784 4.757904 4.150733 3.756326 18 H 3.191819 3.801083 3.799282 4.756148 2.922880 19 H 2.366343 3.498423 2.159969 4.166907 2.949002 20 H 2.688242 3.041246 2.277089 2.990601 4.093930 21 H 4.214818 3.757166 4.535909 3.663543 5.316199 22 H 3.408132 2.708075 3.625336 2.187903 4.734162 23 H 3.760349 4.096864 3.614826 4.242476 4.893197 6 7 8 9 10 6 O 0.000000 7 C 3.406354 0.000000 8 O 4.433075 1.220686 0.000000 9 O 2.238687 1.409800 2.237547 0.000000 10 C 4.766490 2.728206 3.321371 3.545309 0.000000 11 C 4.171588 2.921348 3.604234 3.191716 1.402288 12 C 3.407027 3.434572 4.402683 3.260231 2.375946 13 C 3.458006 3.754155 4.872246 3.715627 2.680251 14 C 4.752202 4.269691 5.265526 4.666616 2.521450 15 C 5.372533 3.832874 4.558788 4.611782 1.494180 16 H 5.511630 2.839121 3.014020 3.917550 1.102683 17 H 4.540223 3.145592 3.535460 3.304930 2.180901 18 H 3.157894 3.963682 4.896716 3.405193 3.381019 19 H 3.212953 4.420475 5.606898 4.119932 3.761594 20 H 4.880836 4.480471 5.502868 4.927604 3.215093 21 H 6.293635 4.759997 5.365581 5.526128 2.117483 22 H 5.835462 3.949574 4.564511 4.941593 2.106769 23 H 5.562869 5.333260 6.305309 5.661562 3.324720 11 12 13 14 15 11 C 0.000000 12 C 1.393461 0.000000 13 C 2.399761 1.403391 0.000000 14 C 2.917192 2.514073 1.489194 0.000000 15 C 2.486457 2.867878 2.495166 1.519148 0.000000 16 H 2.168274 3.377553 3.773992 3.506020 2.209690 17 H 1.098877 2.179315 3.407296 4.012131 3.459500 18 H 2.171458 1.100648 2.176495 3.488545 3.964711 19 H 3.394396 2.174666 1.102628 2.211657 3.491316 20 H 3.812310 3.386505 2.144955 1.124461 2.150990 21 H 2.900867 3.380808 3.198658 2.169017 1.124319 22 H 3.366911 3.816275 3.284498 2.177888 1.112031 23 H 3.561459 3.056593 2.142765 1.119981 2.181389 16 17 18 19 20 16 H 0.000000 17 H 2.508392 0.000000 18 H 4.295868 2.528200 0.000000 19 H 4.843860 4.315179 2.508311 0.000000 20 H 4.081531 4.905439 4.306033 2.504746 0.000000 21 H 2.602340 3.727870 4.410067 4.176634 2.931385 22 H 2.431152 4.271704 4.914084 4.171029 2.263050 23 H 4.272589 4.600328 3.896700 2.616504 1.803438 21 22 23 21 H 0.000000 22 H 1.819388 0.000000 23 H 2.291210 2.881093 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 0.267253 -0.718631 -0.988952 2 6 0 0.214359 0.694748 -0.985268 3 1 0 -0.114125 -1.392950 -1.756010 4 1 0 -0.234531 1.323845 -1.755814 5 6 0 1.479082 -1.108415 -0.215431 6 8 0 2.032568 -2.166828 0.037556 7 6 0 1.418794 1.170957 -0.255215 8 8 0 1.922432 2.263993 -0.051021 9 8 0 2.100391 0.057901 0.277765 10 6 0 -1.217633 1.296928 0.435069 11 6 0 -0.805677 0.507729 1.518521 12 6 0 -0.842257 -0.872274 1.328813 13 6 0 -1.329473 -1.360784 0.106730 14 6 0 -2.425051 -0.653245 -0.612155 15 6 0 -2.398715 0.844701 -0.360614 16 1 0 -1.045188 2.385722 0.461549 17 1 0 -0.288095 0.955593 2.378205 18 1 0 -0.335064 -1.548577 2.033649 19 1 0 -1.164069 -2.415411 -0.169298 20 1 0 -2.317975 -0.821286 -1.718821 21 1 0 -3.317903 1.142411 0.214324 22 1 0 -2.377139 1.405656 -1.320550 23 1 0 -3.413137 -1.085818 -0.310619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2733338 0.8675577 0.6558261 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7541146268 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= 12.743892 Diff= 0.841D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.320944 Diff=-0.131D+02 RMSDP= 0.523D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.224393 Diff=-0.903D+00 RMSDP= 0.248D-02. It= 4 PL= 0.383D-02 DiagD=F ESCF= -1.367790 Diff=-0.143D+00 RMSDP= 0.333D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.327675 Diff= 0.401D-01 RMSDP= 0.169D-03. It= 6 PL= 0.640D-03 DiagD=F ESCF= -1.328275 Diff=-0.600D-03 RMSDP= 0.202D-03. It= 7 PL= 0.102D-03 DiagD=F ESCF= -1.328815 Diff=-0.540D-03 RMSDP= 0.456D-04. It= 8 PL= 0.651D-04 DiagD=F ESCF= -1.328623 Diff= 0.192D-03 RMSDP= 0.338D-04. 3-point extrapolation. It= 9 PL= 0.490D-04 DiagD=F ESCF= -1.328642 Diff=-0.183D-04 RMSDP= 0.809D-04. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.328651 Diff=-0.964D-05 RMSDP= 0.398D-04. It= 11 PL= 0.560D-04 DiagD=F ESCF= -1.328633 Diff= 0.188D-04 RMSDP= 0.298D-04. It= 12 PL= 0.425D-04 DiagD=F ESCF= -1.328647 Diff=-0.142D-04 RMSDP= 0.826D-04. It= 13 PL= 0.695D-05 DiagD=F ESCF= -1.328711 Diff=-0.637D-04 RMSDP= 0.155D-05. It= 14 PL= 0.435D-05 DiagD=F ESCF= -1.328665 Diff= 0.458D-04 RMSDP= 0.109D-05. It= 15 PL= 0.259D-05 DiagD=F ESCF= -1.328665 Diff=-0.198D-07 RMSDP= 0.179D-05. It= 16 PL= 0.915D-06 DiagD=F ESCF= -1.328665 Diff=-0.361D-07 RMSDP= 0.320D-06. It= 17 PL= 0.674D-06 DiagD=F ESCF= -1.328665 Diff= 0.158D-07 RMSDP= 0.237D-06. 3-point extrapolation. It= 18 PL= 0.448D-06 DiagD=F ESCF= -1.328665 Diff=-0.826D-09 RMSDP= 0.632D-06. It= 19 PL= 0.184D-05 DiagD=F ESCF= -1.328665 Diff=-0.386D-09 RMSDP= 0.272D-06. It= 20 PL= 0.521D-06 DiagD=F ESCF= -1.328665 Diff= 0.731D-09 RMSDP= 0.203D-06. It= 21 PL= 0.383D-06 DiagD=F ESCF= -1.328665 Diff=-0.584D-09 RMSDP= 0.533D-06. It= 22 PL= 0.680D-07 DiagD=F ESCF= -1.328665 Diff=-0.283D-08 RMSDP= 0.239D-07. Energy= -0.048828488687 NIter= 23. Dipole moment= -2.374046 -0.132011 -0.679693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015026184 0.002262197 0.017294013 2 6 -0.022375119 0.003906121 0.010587396 3 1 -0.000127453 -0.008766817 -0.009930901 4 1 0.000957522 -0.002916211 -0.002249697 5 6 -0.002690798 0.002117808 -0.002869916 6 8 -0.001367647 0.000338881 0.001709172 7 6 0.000956362 -0.000168233 -0.001698547 8 8 -0.000175183 0.001597402 0.001206981 9 8 0.002706969 -0.001381787 -0.003441583 10 6 0.000222109 -0.009235248 -0.007232215 11 6 0.017974943 0.006313156 -0.004171344 12 6 -0.014880213 0.012417474 0.005364248 13 6 0.004230737 -0.003978940 -0.017898855 14 6 -0.002700468 -0.002597960 -0.005077811 15 6 -0.004455874 0.006134595 0.001973719 16 1 0.000008341 -0.000504695 -0.001751293 17 1 0.000458852 0.000711492 0.001506577 18 1 0.000231061 0.000344391 0.002573759 19 1 0.004057552 0.003260735 0.008401920 20 1 0.002925827 -0.000057191 0.001041439 21 1 -0.000365494 -0.002384117 0.000612376 22 1 -0.000701451 -0.008866557 0.002485068 23 1 0.000083243 0.001453504 0.001565492 ------------------------------------------------------------------- Cartesian Forces: Max 0.022375119 RMS 0.006589369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034021383 RMS 0.006194262 Search for a saddle point. Step number 22 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 Eigenvalues --- -0.22761 -0.01037 0.00278 0.00947 0.01009 Eigenvalues --- 0.01305 0.01422 0.02143 0.02665 0.02925 Eigenvalues --- 0.03005 0.03893 0.04269 0.04595 0.04785 Eigenvalues --- 0.05436 0.05600 0.06212 0.06376 0.07039 Eigenvalues --- 0.07984 0.09054 0.09946 0.10311 0.10480 Eigenvalues --- 0.11195 0.11324 0.12089 0.13385 0.14577 Eigenvalues --- 0.16944 0.17096 0.18338 0.19804 0.27495 Eigenvalues --- 0.29445 0.29823 0.30679 0.31477 0.32363 Eigenvalues --- 0.33090 0.33479 0.35315 0.35674 0.35941 Eigenvalues --- 0.36770 0.37242 0.38765 0.40958 0.41405 Eigenvalues --- 0.42675 0.44797 0.47305 0.53852 0.61124 Eigenvalues --- 0.71206 0.71827 0.88633 1.10738 1.19154 Eigenvalues --- 1.20890 1.48175 5.813171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.22713 0.02606 0.01435 -0.01521 0.00491 R6 R7 R8 R9 R10 1 0.07643 0.00426 -0.00392 0.00259 0.00563 R11 R12 R13 R14 R15 1 0.21395 0.04431 0.01777 -0.22046 -0.00331 R16 R17 R18 R19 R20 1 0.17213 0.00161 0.03268 0.00768 -0.00911 R21 R22 R23 R24 A1 1 0.00429 -0.01846 -0.00209 -0.05339 -0.01053 A2 A3 A4 A5 A6 1 -0.05240 -0.02025 -0.09221 -0.01904 0.02267 A7 A8 A9 A10 A11 1 -0.21506 -0.02603 0.02819 -0.00295 -0.00416 A12 A13 A14 A15 A16 1 0.00797 -0.00449 0.02489 -0.04504 -0.06729 A17 A18 A19 A20 A21 1 -0.00616 -0.05366 -0.01314 0.05385 -0.03571 A22 A23 A24 A25 A26 1 0.05718 -0.02903 0.00481 -0.04612 -0.01155 A27 A28 A29 A30 A31 1 -0.06348 -0.04171 0.06113 0.01118 0.01996 A32 A33 A34 A35 A36 1 0.01473 -0.04286 0.09215 -0.14614 0.01558 A37 A38 A39 D1 D2 1 0.07579 0.00505 -0.16739 0.02092 0.17840 D3 D4 D5 D6 D7 1 -0.15863 -0.00115 0.07829 0.04960 -0.07944 D8 D9 D10 D11 D12 1 -0.10813 0.25046 0.05780 -0.08718 -0.04752 D13 D14 D15 D16 D17 1 0.09863 0.13830 -0.13457 -0.08197 -0.10544 D18 D19 D20 D21 D22 1 0.08211 0.11362 0.23395 0.17554 -0.01550 D23 D24 D25 D26 D27 1 -0.07390 -0.21552 -0.15869 -0.17979 0.04233 D28 D29 D30 D31 D32 1 0.09917 0.07807 -0.04453 -0.09186 0.02333 D33 D34 D35 D36 D37 1 -0.02400 -0.17465 -0.00050 -0.13744 0.03670 D38 D39 D40 D41 D42 1 0.17425 0.11965 0.14867 -0.00090 -0.05550 D43 D44 D45 D46 D47 1 -0.02647 0.01973 -0.08040 -0.14404 0.10341 D48 D49 D50 D51 D52 1 0.00328 -0.06036 0.06816 -0.03197 -0.09561 D53 D54 D55 1 -0.02835 0.07474 0.00541 RFO step: Lambda0=3.164224845D-03 Lambda=-1.03791203D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.03830342 RMS(Int)= 0.00070423 Iteration 2 RMS(Cart)= 0.00092824 RMS(Int)= 0.00018778 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67278 0.01023 0.00000 0.00881 0.00881 2.68159 R2 2.06018 0.00520 0.00000 -0.00137 -0.00137 2.05881 R3 2.81487 0.00230 0.00000 -0.00339 -0.00342 2.81145 R4 2.06232 -0.00490 0.00000 -0.00490 -0.00490 2.05741 R5 2.80954 0.00059 0.00000 0.00115 0.00118 2.81073 R6 4.13454 -0.01128 0.00000 -0.02067 -0.02067 4.11386 R7 2.30716 -0.00148 0.00000 0.00057 0.00057 2.30773 R8 2.66549 -0.00005 0.00000 -0.00226 -0.00227 2.66322 R9 2.30676 0.00003 0.00000 0.00050 0.00050 2.30726 R10 2.66414 0.00181 0.00000 -0.00165 -0.00164 2.66250 R11 2.64994 0.01340 0.00000 0.00181 0.00171 2.65165 R12 2.82359 0.00547 0.00000 -0.00217 -0.00229 2.82130 R13 2.08377 0.00032 0.00000 0.00164 0.00164 2.08540 R14 2.63326 -0.01317 0.00000 -0.00587 -0.00565 2.62761 R15 2.07658 0.00013 0.00000 -0.00135 -0.00135 2.07523 R16 2.65203 0.00713 0.00000 0.00480 0.00507 2.65710 R17 2.07992 0.00000 0.00000 -0.00082 -0.00082 2.07911 R18 2.81417 0.00915 0.00000 0.00395 0.00391 2.81808 R19 2.08367 0.00216 0.00000 0.00007 0.00007 2.08374 R20 2.87077 0.00716 0.00000 -0.00533 -0.00554 2.86523 R21 2.12492 0.00041 0.00000 -0.00394 -0.00394 2.12098 R22 2.11646 0.00143 0.00000 0.00273 0.00273 2.11919 R23 2.12465 0.00042 0.00000 0.00150 0.00150 2.12616 R24 2.10143 0.00824 0.00000 -0.00396 -0.00396 2.09748 A1 2.22288 -0.00258 0.00000 0.00599 0.00599 2.22887 A2 1.86561 -0.00370 0.00000 0.00420 0.00407 1.86968 A3 2.08073 0.00374 0.00000 -0.00353 -0.00348 2.07725 A4 2.20134 -0.01520 0.00000 -0.02974 -0.02959 2.17176 A5 1.86613 0.00116 0.00000 -0.00805 -0.00809 1.85805 A6 2.08896 0.01284 0.00000 0.02954 0.02935 2.11831 A7 1.85865 -0.03402 0.00000 -0.00556 -0.00556 1.85309 A8 2.35079 -0.00058 0.00000 0.00058 0.00064 2.35142 A9 1.90028 0.00173 0.00000 -0.00180 -0.00191 1.89837 A10 2.03162 -0.00118 0.00000 0.00115 0.00121 2.03282 A11 2.35067 0.00133 0.00000 -0.00256 -0.00256 2.34811 A12 1.90120 -0.00103 0.00000 0.00416 0.00412 1.90532 A13 2.03112 -0.00032 0.00000 -0.00139 -0.00140 2.02972 A14 1.88355 0.00181 0.00000 -0.00014 -0.00025 1.88330 A15 2.06386 0.00071 0.00000 0.02719 0.02666 2.09051 A16 2.08427 -0.00147 0.00000 0.00440 0.00427 2.08854 A17 2.02111 -0.00015 0.00000 -0.00946 -0.00994 2.01117 A18 2.03137 0.00704 0.00000 -0.01028 -0.01065 2.02072 A19 2.10999 -0.00171 0.00000 0.00534 0.00541 2.11540 A20 2.12058 -0.00444 0.00000 0.00924 0.00929 2.12987 A21 2.06280 -0.00270 0.00000 -0.00280 -0.00274 2.06007 A22 2.10510 0.00185 0.00000 0.00389 0.00382 2.10892 A23 2.09872 0.00082 0.00000 0.00105 0.00100 2.09972 A24 2.10644 -0.00247 0.00000 0.01670 0.01623 2.12266 A25 2.09307 0.00006 0.00000 -0.01364 -0.01358 2.07949 A26 2.03079 0.00081 0.00000 -0.01204 -0.01200 2.01880 A27 1.95606 0.00680 0.00000 -0.01804 -0.01859 1.93747 A28 1.91138 -0.00178 0.00000 -0.00101 -0.00051 1.91087 A29 1.91301 -0.00371 0.00000 0.00570 0.00553 1.91854 A30 1.88459 0.00242 0.00000 0.03117 0.03133 1.91591 A31 1.93003 -0.00441 0.00000 -0.00557 -0.00542 1.92461 A32 1.86634 0.00050 0.00000 -0.01164 -0.01170 1.85464 A33 1.98265 -0.00955 0.00000 0.01019 0.00971 1.99237 A34 1.86898 0.00673 0.00000 -0.00259 -0.00225 1.86673 A35 1.86678 -0.00281 0.00000 0.01259 0.01259 1.87936 A36 1.90879 -0.00149 0.00000 0.00104 0.00086 1.90965 A37 1.93350 0.01307 0.00000 -0.01441 -0.01407 1.91943 A38 1.90045 -0.00625 0.00000 -0.00696 -0.00709 1.89336 A39 1.74352 -0.02034 0.00000 0.01040 0.01040 1.75392 D1 0.01510 0.00699 0.00000 -0.03743 -0.03722 -0.02212 D2 -2.59693 0.00423 0.00000 -0.03237 -0.03250 -2.62943 D3 2.64857 0.00286 0.00000 -0.02491 -0.02459 2.62397 D4 0.03654 0.00010 0.00000 -0.01985 -0.01988 0.01666 D5 -3.06735 0.00106 0.00000 0.03046 0.03048 -3.03687 D6 0.03773 0.00005 0.00000 0.02808 0.02816 0.06589 D7 -0.38479 -0.00462 0.00000 0.04481 0.04482 -0.33997 D8 2.72029 -0.00562 0.00000 0.04243 0.04250 2.76279 D9 1.45059 0.00411 0.00000 -0.00261 -0.00248 1.44811 D10 -2.28095 0.00260 0.00000 -0.02130 -0.02143 -2.30238 D11 3.01924 -0.00156 0.00000 0.01732 0.01722 3.03646 D12 -0.09952 -0.00011 0.00000 0.00525 0.00523 -0.09428 D13 0.36657 0.00573 0.00000 0.04243 0.04258 0.40915 D14 -2.75219 0.00717 0.00000 0.03035 0.03059 -2.72160 D15 0.08609 0.01755 0.00000 0.01868 0.01868 0.10477 D16 -0.10019 -0.00028 0.00000 -0.02481 -0.02483 -0.12502 D17 3.01242 -0.00108 0.00000 -0.02670 -0.02666 2.98576 D18 0.12322 0.00024 0.00000 0.01292 0.01292 0.13614 D19 -3.00025 0.00136 0.00000 0.00337 0.00342 -2.99683 D20 0.70035 -0.00016 0.00000 -0.02414 -0.02412 0.67624 D21 -2.65805 0.00374 0.00000 -0.00143 -0.00163 -2.65968 D22 -2.95628 -0.00210 0.00000 0.01945 0.01992 -2.93636 D23 -0.03150 0.00180 0.00000 0.04216 0.04241 0.01091 D24 -0.71148 0.00018 0.00000 0.05759 0.05811 -0.65337 D25 1.39778 -0.00294 0.00000 0.06341 0.06366 1.46145 D26 -2.85033 -0.00824 0.00000 0.06033 0.06058 -2.78975 D27 2.92685 0.00245 0.00000 0.01202 0.01240 2.93925 D28 -1.24707 -0.00067 0.00000 0.01784 0.01796 -1.22911 D29 0.78800 -0.00596 0.00000 0.01475 0.01488 0.80288 D30 -0.04167 0.00544 0.00000 -0.00683 -0.00698 -0.04865 D31 2.90591 0.00536 0.00000 0.00572 0.00558 2.91149 D32 -2.96504 0.00113 0.00000 -0.02914 -0.02912 -2.99416 D33 -0.01746 0.00106 0.00000 -0.01660 -0.01656 -0.03402 D34 -0.59755 -0.00149 0.00000 -0.00190 -0.00201 -0.59957 D35 2.90008 0.00355 0.00000 0.02972 0.02971 2.92979 D36 2.73732 -0.00153 0.00000 -0.01473 -0.01483 2.72249 D37 -0.04823 0.00350 0.00000 0.01689 0.01689 -0.03134 D38 0.53576 -0.00199 0.00000 0.03830 0.03833 0.57409 D39 2.62680 0.00421 0.00000 0.06517 0.06528 2.69208 D40 -1.61402 0.00163 0.00000 0.05380 0.05402 -1.56001 D41 -2.94971 -0.00696 0.00000 0.00717 0.00708 -2.94263 D42 -0.85867 -0.00076 0.00000 0.03405 0.03402 -0.82465 D43 1.18369 -0.00335 0.00000 0.02268 0.02276 1.20645 D44 0.09682 0.00364 0.00000 -0.06352 -0.06318 0.03363 D45 -1.98993 0.00236 0.00000 -0.06760 -0.06731 -2.05723 D46 2.19841 0.00288 0.00000 -0.05064 -0.05047 2.14794 D47 -2.00982 0.00004 0.00000 -0.07181 -0.07157 -2.08139 D48 2.18662 -0.00124 0.00000 -0.07589 -0.07570 2.11093 D49 0.09178 -0.00072 0.00000 -0.05893 -0.05886 0.03292 D50 2.23697 0.00047 0.00000 -0.07292 -0.07277 2.16420 D51 0.15023 -0.00082 0.00000 -0.07700 -0.07689 0.07334 D52 -1.94462 -0.00029 0.00000 -0.06004 -0.06005 -2.00467 D53 0.72233 -0.00943 0.00000 -0.01709 -0.01734 0.70499 D54 -1.44691 -0.00391 0.00000 -0.02908 -0.02886 -1.47576 D55 2.73646 -0.00616 0.00000 -0.01701 -0.01698 2.71947 Item Value Threshold Converged? Maximum Force 0.034021 0.000450 NO RMS Force 0.006194 0.000300 NO Maximum Displacement 0.148240 0.001800 NO RMS Displacement 0.038239 0.001200 NO Predicted change in Energy=-5.743243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812480 1.153912 -0.233340 2 6 0 -0.591925 0.950734 -0.227949 3 1 0 1.594937 0.401565 -0.140114 4 1 0 -1.072825 -0.022561 -0.145615 5 6 0 1.075764 2.372117 -1.045788 6 8 0 2.081520 2.936157 -1.447835 7 6 0 -1.177918 2.036063 -1.059185 8 8 0 -2.300367 2.292322 -1.465580 9 8 0 -0.157176 2.929471 -1.439977 10 6 0 -1.351719 1.580168 1.632461 11 6 0 -0.748370 2.846827 1.654763 12 6 0 0.641921 2.854843 1.633935 13 6 0 1.310259 1.617917 1.653515 14 6 0 0.770263 0.449306 2.406258 15 6 0 -0.745936 0.456596 2.406779 16 1 0 -2.436974 1.495253 1.451264 17 1 0 -1.338428 3.760796 1.504909 18 1 0 1.197523 3.782961 1.432996 19 1 0 2.390770 1.587810 1.435660 20 1 0 1.145243 -0.501042 1.941545 21 1 0 -1.119132 0.548149 3.464241 22 1 0 -1.129828 -0.492993 1.979147 23 1 0 1.159225 0.459377 3.458019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419036 0.000000 3 H 1.089476 2.256473 0.000000 4 H 2.223996 1.088736 2.701271 0.000000 5 C 1.487755 2.338884 2.229992 3.340842 0.000000 6 O 2.502371 3.546454 2.893278 4.516601 1.221199 7 C 2.328496 1.487373 3.347387 2.254681 2.278639 8 O 3.536129 2.500072 4.528269 2.933914 3.403066 9 O 2.355592 2.360808 3.339139 3.350862 1.409315 10 C 2.889059 2.105848 3.635094 2.409995 3.700388 11 C 2.977775 2.676611 3.833011 3.402943 3.293294 12 C 2.531594 2.935067 3.173966 3.792968 2.757201 13 C 2.005818 2.757417 2.185786 3.406924 2.812480 14 C 2.732348 3.007662 2.677008 3.183031 3.963225 15 C 3.144064 2.685085 3.459679 2.617473 4.348337 16 H 3.676051 2.553519 4.470452 2.591271 4.398123 17 H 3.800494 3.384746 4.753437 4.136250 3.776613 18 H 3.136372 3.739301 3.750527 4.704093 2.854763 19 H 2.337697 3.474180 2.126873 4.134031 2.915812 20 H 2.753131 3.135620 2.313056 3.083019 4.145362 21 H 4.215469 3.751305 4.514314 3.654985 5.337114 22 H 3.373419 2.691646 3.565928 2.176963 4.714204 23 H 3.772100 4.110270 3.624879 4.266203 4.893855 6 7 8 9 10 6 O 0.000000 7 C 3.403698 0.000000 8 O 4.428970 1.220949 0.000000 9 O 2.238720 1.408934 2.236042 0.000000 10 C 4.807708 2.735508 3.317371 3.561941 0.000000 11 C 4.200282 2.864849 3.528840 3.151786 1.403194 12 C 3.402405 3.351882 4.310508 3.176958 2.366305 13 C 3.457018 3.704675 4.818734 3.666502 2.662329 14 C 4.770519 4.280479 5.274145 4.669570 2.525949 15 C 5.385237 3.833305 4.558652 4.610779 1.492969 16 H 5.558576 2.860078 3.026873 3.951422 1.103549 17 H 4.592904 3.094357 3.450442 3.280063 2.184396 18 H 3.130130 3.860744 4.781107 3.289017 3.375014 19 H 3.198158 4.377295 5.560602 4.069566 3.747668 20 H 4.917199 4.564905 5.593176 4.989930 3.265240 21 H 6.330501 4.762218 5.361025 5.536010 2.115320 22 H 5.815155 3.953466 4.581952 4.934543 2.113628 23 H 5.572474 5.324782 6.290492 5.641333 3.300557 11 12 13 14 15 11 C 0.000000 12 C 1.390470 0.000000 13 C 2.397535 1.406074 0.000000 14 C 2.935830 2.529735 1.491264 0.000000 15 C 2.505742 2.876634 2.478712 1.516216 0.000000 16 H 2.172452 3.370674 3.754691 3.506049 2.202595 17 H 1.098164 2.181555 3.410214 4.028023 3.475939 18 H 2.170720 1.100215 2.179164 3.499006 3.973662 19 H 3.389296 2.168676 1.102665 2.205515 3.472987 20 H 3.856974 3.407333 2.144803 1.122377 2.170270 21 H 2.948830 3.431059 3.213265 2.167697 1.125114 22 H 3.377149 3.803455 3.242839 2.163492 1.109938 23 H 3.548320 3.055019 2.149712 1.121425 2.175949 16 17 18 19 20 16 H 0.000000 17 H 2.518405 0.000000 18 H 4.294591 2.537068 0.000000 19 H 4.828656 4.316663 2.498506 0.000000 20 H 4.130115 4.952024 4.314399 2.484061 0.000000 21 H 2.585689 3.769373 4.467310 4.185146 2.923491 22 H 2.437296 4.285223 4.898840 4.125498 2.275397 23 H 4.246499 4.577366 3.892094 2.622976 1.795075 21 22 23 21 H 0.000000 22 H 1.813724 0.000000 23 H 2.280094 2.886839 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 0.266410 -0.739178 -0.968746 2 6 0 0.187113 0.677378 -0.996017 3 1 0 -0.123700 -1.442643 -1.703532 4 1 0 -0.275165 1.252780 -1.796366 5 6 0 1.496882 -1.094571 -0.211746 6 8 0 2.085986 -2.136489 0.030516 7 6 0 1.385838 1.180526 -0.273398 8 8 0 1.866295 2.285714 -0.077340 9 8 0 2.087085 0.088772 0.275622 10 6 0 -1.262674 1.293204 0.401649 11 6 0 -0.779600 0.561570 1.497234 12 6 0 -0.764121 -0.820142 1.342188 13 6 0 -1.279928 -1.357095 0.149432 14 6 0 -2.434489 -0.729453 -0.555496 15 6 0 -2.424619 0.776615 -0.380640 16 1 0 -1.125228 2.387771 0.372477 17 1 0 -0.273906 1.059349 2.335359 18 1 0 -0.211562 -1.460384 2.045923 19 1 0 -1.097584 -2.419142 -0.084401 20 1 0 -2.390383 -0.985229 -1.647450 21 1 0 -3.355418 1.095899 0.164846 22 1 0 -2.410476 1.273473 -1.373058 23 1 0 -3.396379 -1.158963 -0.170940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827739 0.8715658 0.6576433 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.5792790184 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= 12.761417 Diff= 0.843D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.303731 Diff=-0.131D+02 RMSDP= 0.521D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.204164 Diff=-0.900D+00 RMSDP= 0.245D-02. It= 4 PL= 0.406D-02 DiagD=F ESCF= -1.345690 Diff=-0.142D+00 RMSDP= 0.308D-03. It= 5 PL= 0.173D-02 DiagD=F ESCF= -1.305762 Diff= 0.399D-01 RMSDP= 0.139D-03. It= 6 PL= 0.792D-03 DiagD=F ESCF= -1.306218 Diff=-0.456D-03 RMSDP= 0.150D-03. It= 7 PL= 0.120D-03 DiagD=F ESCF= -1.306545 Diff=-0.327D-03 RMSDP= 0.251D-04. It= 8 PL= 0.728D-04 DiagD=F ESCF= -1.306407 Diff= 0.138D-03 RMSDP= 0.181D-04. It= 9 PL= 0.468D-04 DiagD=F ESCF= -1.306412 Diff=-0.534D-05 RMSDP= 0.388D-04. It= 10 PL= 0.880D-05 DiagD=F ESCF= -1.306427 Diff=-0.151D-04 RMSDP= 0.328D-05. It= 11 PL= 0.531D-05 DiagD=F ESCF= -1.306418 Diff= 0.906D-05 RMSDP= 0.239D-05. It= 12 PL= 0.354D-05 DiagD=F ESCF= -1.306418 Diff=-0.930D-07 RMSDP= 0.485D-05. It= 13 PL= 0.893D-06 DiagD=F ESCF= -1.306418 Diff=-0.242D-06 RMSDP= 0.528D-06. 4-point extrapolation. It= 14 PL= 0.755D-06 DiagD=F ESCF= -1.306418 Diff= 0.134D-06 RMSDP= 0.388D-06. It= 15 PL= 0.853D-06 DiagD=F ESCF= -1.306418 Diff= 0.523D-08 RMSDP= 0.319D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.306418 Diff=-0.915D-07 RMSDP= 0.591D-06. It= 17 PL= 0.839D-06 DiagD=F ESCF= -1.306418 Diff= 0.877D-07 RMSDP= 0.439D-06. 3-point extrapolation. It= 18 PL= 0.598D-06 DiagD=F ESCF= -1.306418 Diff=-0.314D-08 RMSDP= 0.118D-05. It= 19 PL= 0.252D-05 DiagD=F ESCF= -1.306418 Diff=-0.122D-08 RMSDP= 0.506D-06. It= 20 PL= 0.707D-06 DiagD=F ESCF= -1.306418 Diff= 0.254D-08 RMSDP= 0.376D-06. It= 21 PL= 0.514D-06 DiagD=F ESCF= -1.306418 Diff=-0.231D-08 RMSDP= 0.111D-05. It= 22 PL= 0.642D-07 DiagD=F ESCF= -1.306418 Diff=-0.113D-07 RMSDP= 0.187D-07. Energy= -0.048010930739 NIter= 23. Dipole moment= -2.405944 -0.186751 -0.656431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015928109 0.000525502 0.022854947 2 6 -0.019715342 0.005214737 0.010059191 3 1 -0.000278910 -0.011402491 -0.012611380 4 1 -0.002055237 -0.003167423 -0.003300936 5 6 -0.002156462 0.003501394 -0.003212202 6 8 -0.001653798 0.000296329 0.002124828 7 6 -0.001713334 -0.002505307 -0.000893841 8 8 -0.000097582 0.001530535 0.000931787 9 8 0.002644100 -0.001281818 -0.004800529 10 6 -0.001264589 -0.012825811 -0.014032172 11 6 0.018252670 0.005571748 -0.000440583 12 6 -0.015513090 0.014991500 0.009987932 13 6 0.009109226 -0.004338144 -0.020362509 14 6 -0.001318019 0.003500449 -0.004381527 15 6 -0.005127910 0.005048649 0.005052466 16 1 0.000105502 0.000506211 -0.000893510 17 1 0.000386770 0.000577645 0.000733029 18 1 0.000545789 0.000427363 0.002436667 19 1 0.005537491 0.003671842 0.008842015 20 1 0.000759613 -0.000676136 -0.000233214 21 1 -0.000107357 -0.002074190 0.000589007 22 1 -0.002695993 -0.009373601 0.000747123 23 1 0.000428353 0.002281018 0.000803413 ------------------------------------------------------------------- Cartesian Forces: Max 0.022854947 RMS 0.007464864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037877542 RMS 0.007363570 Search for a saddle point. Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.23016 -0.01749 0.00138 0.00645 0.01018 Eigenvalues --- 0.01303 0.01450 0.02098 0.02621 0.02925 Eigenvalues --- 0.03341 0.03901 0.04265 0.04639 0.04770 Eigenvalues --- 0.05562 0.05640 0.06091 0.06750 0.07306 Eigenvalues --- 0.08039 0.08917 0.09948 0.10405 0.10775 Eigenvalues --- 0.11202 0.11392 0.12025 0.13398 0.14385 Eigenvalues --- 0.16891 0.17170 0.18181 0.21948 0.28450 Eigenvalues --- 0.29452 0.30230 0.30509 0.31468 0.32350 Eigenvalues --- 0.33084 0.33559 0.35371 0.35737 0.36052 Eigenvalues --- 0.36772 0.37533 0.38778 0.41032 0.41425 Eigenvalues --- 0.42852 0.44834 0.47920 0.53932 0.61769 Eigenvalues --- 0.71150 0.74730 0.90091 1.11440 1.19161 Eigenvalues --- 1.20942 1.48906 5.827501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.22014 0.02678 0.01842 -0.01923 -0.00140 R6 R7 R8 R9 R10 1 0.05489 0.00341 0.00335 0.00266 0.00830 R11 R12 R13 R14 R15 1 0.21104 0.03799 0.01594 -0.20586 -0.00389 R16 R17 R18 R19 R20 1 0.16971 0.00217 0.02413 0.01152 -0.00176 R21 R22 R23 R24 A1 1 0.00588 -0.02113 -0.00273 -0.04083 -0.00845 A2 A3 A4 A5 A6 1 -0.05847 -0.01995 -0.09032 -0.00779 -0.00314 A7 A8 A9 A10 A11 1 -0.23017 -0.02444 0.02627 -0.00268 -0.00185 A12 A13 A14 A15 A16 1 0.00243 -0.00088 0.02384 -0.05463 -0.05712 A17 A18 A19 A20 A21 1 0.00463 -0.04357 -0.02277 0.05191 -0.03002 A22 A23 A24 A25 A26 1 0.05357 -0.03279 -0.01702 -0.03762 0.00019 A27 A28 A29 A30 A31 1 -0.04713 -0.02631 0.05853 -0.01459 0.02046 A32 A33 A34 A35 A36 1 0.01138 -0.04061 0.08883 -0.14106 0.01434 A37 A38 A39 D1 D2 1 0.06932 0.00976 -0.14327 0.00965 0.18772 D3 D4 D5 D6 D7 1 -0.18483 -0.00675 0.08986 0.06103 -0.07945 D8 D9 D10 D11 D12 1 -0.10828 0.25189 0.04177 -0.08510 -0.04913 D13 D14 D15 D16 D17 1 0.11884 0.15482 -0.12341 -0.09569 -0.11927 D18 D19 D20 D21 D22 1 0.09081 0.11943 0.23783 0.16309 -0.01578 D23 D24 D25 D26 D27 1 -0.09052 -0.21172 -0.15616 -0.17012 0.04630 D28 D29 D30 D31 D32 1 0.10186 0.08790 -0.04585 -0.10693 0.03877 D33 D34 D35 D36 D37 1 -0.02231 -0.17557 -0.01280 -0.12416 0.03861 D38 D39 D40 D41 D42 1 0.18232 0.11599 0.14812 0.01709 -0.04924 D43 D44 D45 D46 D47 1 -0.01711 0.01305 -0.08410 -0.14677 0.08654 D48 D49 D50 D51 D52 1 -0.01061 -0.07328 0.06932 -0.02783 -0.09050 D53 D54 D55 1 -0.03290 0.06700 0.00263 RFO step: Lambda0=3.201110045D-03 Lambda=-1.81336663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.03689237 RMS(Int)= 0.00077295 Iteration 2 RMS(Cart)= 0.00178305 RMS(Int)= 0.00016530 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00016530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 0.00940 0.00000 0.00693 0.00699 2.68858 R2 2.05881 0.00659 0.00000 0.00025 0.00025 2.05906 R3 2.81145 0.00385 0.00000 -0.00048 -0.00060 2.81084 R4 2.05741 -0.00789 0.00000 0.00805 0.00805 2.06547 R5 2.81073 -0.00091 0.00000 0.00091 0.00107 2.81180 R6 4.11386 -0.01270 0.00000 -0.02226 -0.02226 4.09161 R7 2.30773 -0.00192 0.00000 0.00034 0.00034 2.30807 R8 2.66322 0.00160 0.00000 -0.00488 -0.00501 2.65821 R9 2.30726 0.00010 0.00000 0.00004 0.00004 2.30730 R10 2.66250 0.00289 0.00000 -0.00006 -0.00002 2.66248 R11 2.65165 0.01606 0.00000 0.00172 0.00176 2.65341 R12 2.82130 0.00578 0.00000 0.00149 0.00149 2.82279 R13 2.08540 0.00000 0.00000 0.00120 0.00120 2.08660 R14 2.62761 -0.01174 0.00000 -0.01126 -0.01122 2.61639 R15 2.07523 0.00017 0.00000 0.00025 0.00025 2.07548 R16 2.65710 0.00763 0.00000 0.00260 0.00260 2.65969 R17 2.07911 0.00019 0.00000 -0.00008 -0.00008 2.07903 R18 2.81808 0.00980 0.00000 0.00915 0.00913 2.82721 R19 2.08374 0.00358 0.00000 -0.00222 -0.00222 2.08152 R20 2.86523 0.01125 0.00000 -0.00794 -0.00798 2.85725 R21 2.12098 0.00092 0.00000 -0.00140 -0.00140 2.11959 R22 2.11919 0.00092 0.00000 0.00201 0.00201 2.12120 R23 2.12616 0.00042 0.00000 0.00087 0.00087 2.12703 R24 2.09748 0.01375 0.00000 -0.01775 -0.01775 2.07973 A1 2.22887 -0.00286 0.00000 -0.00734 -0.00704 2.22183 A2 1.86968 -0.00566 0.00000 0.00433 0.00373 1.87341 A3 2.07725 0.00534 0.00000 0.00091 0.00116 2.07840 A4 2.17176 -0.01798 0.00000 -0.00926 -0.00917 2.16259 A5 1.85805 0.00432 0.00000 -0.00700 -0.00732 1.85073 A6 2.11831 0.01223 0.00000 0.02239 0.02257 2.14088 A7 1.85309 -0.03788 0.00000 0.02557 0.02557 1.87866 A8 2.35142 -0.00070 0.00000 -0.00128 -0.00093 2.35049 A9 1.89837 0.00190 0.00000 0.00236 0.00156 1.89994 A10 2.03282 -0.00124 0.00000 -0.00061 -0.00026 2.03256 A11 2.34811 0.00219 0.00000 -0.00215 -0.00198 2.34612 A12 1.90532 -0.00255 0.00000 0.00632 0.00597 1.91129 A13 2.02972 0.00034 0.00000 -0.00420 -0.00403 2.02569 A14 1.88330 0.00197 0.00000 0.00305 0.00213 1.88543 A15 2.09051 -0.00271 0.00000 0.00403 0.00393 2.09445 A16 2.08854 -0.00148 0.00000 -0.00476 -0.00476 2.08379 A17 2.01117 0.00203 0.00000 0.00022 0.00029 2.01146 A18 2.02072 0.01156 0.00000 -0.00568 -0.00570 2.01502 A19 2.11540 -0.00410 0.00000 0.01103 0.01087 2.12627 A20 2.12987 -0.00657 0.00000 -0.00025 -0.00043 2.12945 A21 2.06007 -0.00315 0.00000 -0.00188 -0.00191 2.05816 A22 2.10892 0.00229 0.00000 0.00487 0.00478 2.11370 A23 2.09972 0.00068 0.00000 0.00090 0.00077 2.10049 A24 2.12266 -0.00789 0.00000 0.01636 0.01625 2.13891 A25 2.07949 0.00256 0.00000 -0.01162 -0.01179 2.06771 A26 2.01880 0.00306 0.00000 -0.01574 -0.01585 2.00294 A27 1.93747 0.01308 0.00000 -0.01388 -0.01401 1.92346 A28 1.91087 -0.00160 0.00000 -0.02015 -0.02000 1.89087 A29 1.91854 -0.00768 0.00000 0.00217 0.00217 1.92071 A30 1.91591 -0.00147 0.00000 0.04264 0.04264 1.95855 A31 1.92461 -0.00506 0.00000 -0.00458 -0.00462 1.91999 A32 1.85464 0.00217 0.00000 -0.00572 -0.00592 1.84872 A33 1.99237 -0.01277 0.00000 0.00421 0.00406 1.99642 A34 1.86673 0.00751 0.00000 0.00743 0.00740 1.87413 A35 1.87936 -0.00253 0.00000 -0.00708 -0.00698 1.87238 A36 1.90965 -0.00159 0.00000 0.00162 0.00166 1.91131 A37 1.91943 0.01857 0.00000 -0.00355 -0.00357 1.91586 A38 1.89336 -0.00973 0.00000 -0.00278 -0.00279 1.89058 A39 1.75392 -0.00672 0.00000 -0.02051 -0.02051 1.73342 D1 -0.02212 0.00850 0.00000 0.05505 0.05502 0.03290 D2 -2.62943 0.00586 0.00000 0.03660 0.03663 -2.59281 D3 2.62397 0.00311 0.00000 0.05153 0.05142 2.67539 D4 0.01666 0.00046 0.00000 0.03308 0.03302 0.04968 D5 -3.03687 0.00143 0.00000 -0.08329 -0.08330 -3.12017 D6 0.06589 -0.00031 0.00000 -0.06716 -0.06721 -0.00132 D7 -0.33997 -0.00579 0.00000 -0.08934 -0.08940 -0.42936 D8 2.76279 -0.00753 0.00000 -0.07321 -0.07330 2.68949 D9 1.44811 0.00414 0.00000 0.02936 0.02941 1.47752 D10 -2.30238 0.00295 0.00000 0.04015 0.04010 -2.26228 D11 3.03646 -0.00233 0.00000 0.00699 0.00700 3.04346 D12 -0.09428 -0.00029 0.00000 0.01131 0.01135 -0.08294 D13 0.40915 0.00633 0.00000 0.00067 0.00060 0.40975 D14 -2.72160 0.00836 0.00000 0.00500 0.00494 -2.71665 D15 0.10477 0.02551 0.00000 -0.05659 -0.05659 0.04819 D16 -0.12502 -0.00016 0.00000 0.07420 0.07413 -0.05089 D17 2.98576 -0.00154 0.00000 0.08697 0.08689 3.07264 D18 0.13614 0.00011 0.00000 -0.05317 -0.05324 0.08289 D19 -2.99683 0.00171 0.00000 -0.04973 -0.04979 -3.04662 D20 0.67624 0.00096 0.00000 -0.00253 -0.00267 0.67357 D21 -2.65968 0.00523 0.00000 0.02583 0.02589 -2.63378 D22 -2.93636 -0.00365 0.00000 -0.00369 -0.00386 -2.94022 D23 0.01091 0.00063 0.00000 0.02467 0.02470 0.03561 D24 -0.65337 -0.00066 0.00000 -0.02537 -0.02549 -0.67887 D25 1.46145 -0.00537 0.00000 -0.01542 -0.01548 1.44596 D26 -2.78975 -0.01413 0.00000 -0.01841 -0.01848 -2.80823 D27 2.93925 0.00459 0.00000 -0.02290 -0.02298 2.91627 D28 -1.22911 -0.00012 0.00000 -0.01295 -0.01297 -1.24208 D29 0.80288 -0.00888 0.00000 -0.01595 -0.01597 0.78691 D30 -0.04865 0.00693 0.00000 0.01072 0.01073 -0.03792 D31 2.91149 0.00588 0.00000 0.03498 0.03507 2.94655 D32 -2.99416 0.00229 0.00000 -0.01926 -0.01926 -3.01342 D33 -0.03402 0.00123 0.00000 0.00500 0.00508 -0.02895 D34 -0.59957 -0.00248 0.00000 0.00093 0.00104 -0.59852 D35 2.92979 0.00359 0.00000 0.03738 0.03744 2.96723 D36 2.72249 -0.00160 0.00000 -0.02364 -0.02354 2.69895 D37 -0.03134 0.00446 0.00000 0.01281 0.01286 -0.01848 D38 0.57409 -0.00114 0.00000 -0.02712 -0.02713 0.54696 D39 2.69208 0.00443 0.00000 0.00386 0.00381 2.69589 D40 -1.56001 0.00171 0.00000 -0.01349 -0.01350 -1.57350 D41 -2.94263 -0.00700 0.00000 -0.06184 -0.06177 -3.00440 D42 -0.82465 -0.00143 0.00000 -0.03085 -0.03083 -0.85548 D43 1.20645 -0.00415 0.00000 -0.04821 -0.04814 1.15832 D44 0.03363 0.00446 0.00000 0.03613 0.03597 0.06961 D45 -2.05723 0.00445 0.00000 0.02266 0.02253 -2.03471 D46 2.14794 0.00610 0.00000 0.02723 0.02708 2.17502 D47 -2.08139 -0.00109 0.00000 0.04205 0.04213 -2.03926 D48 2.11093 -0.00110 0.00000 0.02858 0.02868 2.13961 D49 0.03292 0.00055 0.00000 0.03315 0.03323 0.06616 D50 2.16420 0.00012 0.00000 0.02635 0.02630 2.19050 D51 0.07334 0.00012 0.00000 0.01288 0.01285 0.08619 D52 -2.00467 0.00176 0.00000 0.01745 0.01740 -1.98727 D53 0.70499 -0.00864 0.00000 0.03224 0.03220 0.73719 D54 -1.47576 -0.00302 0.00000 0.03401 0.03406 -1.44170 D55 2.71947 -0.00614 0.00000 0.03583 0.03582 2.75529 Item Value Threshold Converged? Maximum Force 0.037878 0.000450 NO RMS Force 0.007364 0.000300 NO Maximum Displacement 0.183725 0.001800 NO RMS Displacement 0.036012 0.001200 NO Predicted change in Energy=-1.956964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822862 1.163163 -0.228407 2 6 0 -0.582932 0.944979 -0.210519 3 1 0 1.608674 0.410964 -0.165611 4 1 0 -1.045898 -0.038795 -0.098743 5 6 0 1.069180 2.402290 -1.013488 6 8 0 2.066720 3.021183 -1.350612 7 6 0 -1.176715 2.021371 -1.048826 8 8 0 -2.303539 2.270730 -1.447390 9 8 0 -0.164486 2.912464 -1.456755 10 6 0 -1.352278 1.581971 1.620718 11 6 0 -0.743035 2.847017 1.613587 12 6 0 0.641321 2.840622 1.592469 13 6 0 1.295288 1.594824 1.627520 14 6 0 0.757833 0.424711 2.389277 15 6 0 -0.753266 0.468908 2.416696 16 1 0 -2.439485 1.503079 1.444715 17 1 0 -1.323185 3.768466 1.470011 18 1 0 1.211134 3.762421 1.402771 19 1 0 2.380960 1.566333 1.443697 20 1 0 1.146100 -0.514191 1.914113 21 1 0 -1.106674 0.587048 3.478799 22 1 0 -1.160518 -0.473138 2.019330 23 1 0 1.161247 0.429328 3.436758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422737 0.000000 3 H 1.089609 2.256175 0.000000 4 H 2.225709 1.092997 2.693234 0.000000 5 C 1.487435 2.344780 2.230545 3.356965 0.000000 6 O 2.501753 3.554025 2.902978 4.540819 1.221379 7 C 2.325493 1.487938 3.336447 2.272457 2.278244 8 O 3.533696 2.499591 4.517422 2.955405 3.403060 9 O 2.354517 2.366263 3.326959 3.366158 1.406662 10 C 2.885463 2.085925 3.650955 2.382709 3.670889 11 C 2.946241 2.640217 3.824976 3.369231 3.222332 12 C 2.482420 2.888429 3.151167 3.741383 2.676977 13 C 1.963157 2.707101 2.171418 3.336144 2.770930 14 C 2.720626 2.971072 2.692875 3.107818 3.947982 15 C 3.156380 2.675428 3.500062 2.582795 4.338829 16 H 3.682090 2.549131 4.491488 2.588769 4.377451 17 H 3.778590 3.368121 4.748040 4.127120 3.709126 18 H 3.093160 3.709361 3.721576 4.668831 2.776403 19 H 2.320808 3.450676 2.126306 4.086431 2.908152 20 H 2.740144 3.103673 2.322744 3.013710 4.133113 21 H 4.218814 3.743460 4.548170 3.632380 5.311317 22 H 3.415201 2.704974 3.636486 2.165185 4.736837 23 H 3.753192 4.075621 3.630095 4.194091 4.868854 6 7 8 9 10 6 O 0.000000 7 C 3.407429 0.000000 8 O 4.435281 1.220969 0.000000 9 O 2.236374 1.408921 2.233262 0.000000 10 C 4.752860 2.711155 3.285205 3.556951 0.000000 11 C 4.087974 2.821030 3.483799 3.125060 1.404126 12 C 3.275071 3.309511 4.270564 3.154719 2.357846 13 C 3.391000 3.668184 4.781577 3.657851 2.647606 14 C 4.737259 4.255861 5.244025 4.672424 2.526361 15 C 5.353414 3.820903 4.536636 4.617494 1.493756 16 H 5.515830 2.842704 2.995337 3.947217 1.104183 17 H 4.472784 3.068931 3.422797 3.262098 2.191876 18 H 2.977008 3.839714 4.764608 3.285064 3.372379 19 H 3.165991 4.367698 5.549693 4.087052 3.737466 20 H 4.899474 4.539114 5.563767 4.982204 3.274427 21 H 6.270459 4.749904 5.341780 5.536694 2.121947 22 H 5.829396 3.954292 4.566558 4.953539 2.102174 23 H 5.518741 5.302936 6.265015 5.645352 3.308232 11 12 13 14 15 11 C 0.000000 12 C 1.384532 0.000000 13 C 2.392267 1.407449 0.000000 14 C 2.953280 2.546586 1.496094 0.000000 15 C 2.510078 2.872151 2.467197 1.511994 0.000000 16 H 2.170860 3.361877 3.740370 3.503986 2.203994 17 H 1.098297 2.176045 3.406747 4.044302 3.479670 18 H 2.168221 1.100176 2.180841 3.509841 3.966628 19 H 3.380586 2.161548 1.101493 2.198173 3.460411 20 H 3.867411 3.407789 2.133621 1.121637 2.196968 21 H 2.952747 3.419404 3.195664 2.165594 1.125575 22 H 3.370808 3.796029 3.234342 2.150131 1.100547 23 H 3.577075 3.079945 2.156314 1.122488 2.169667 16 17 18 19 20 16 H 0.000000 17 H 2.525618 0.000000 18 H 4.293414 2.535218 0.000000 19 H 4.820861 4.309382 2.488568 0.000000 20 H 4.140789 4.963441 4.307564 2.464701 0.000000 21 H 2.598653 3.768757 4.445798 4.155025 2.955666 22 H 2.423091 4.280119 4.893346 4.127089 2.309382 23 H 4.252817 4.603297 3.905010 2.598609 1.791341 21 22 23 21 H 0.000000 22 H 1.804700 0.000000 23 H 2.273788 2.866032 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 0.252323 -0.734603 -0.981595 2 6 0 0.154561 0.684752 -0.989031 3 1 0 -0.122234 -1.426237 -1.735649 4 1 0 -0.352621 1.256904 -1.770089 5 6 0 1.479441 -1.090430 -0.219997 6 8 0 2.036644 -2.137927 0.069904 7 6 0 1.367967 1.184086 -0.287412 8 8 0 1.841380 2.290478 -0.081155 9 8 0 2.102513 0.092643 0.216826 10 6 0 -1.241808 1.283216 0.440331 11 6 0 -0.713973 0.527144 1.499252 12 6 0 -0.706387 -0.843760 1.305624 13 6 0 -1.259813 -1.343904 0.112105 14 6 0 -2.435169 -0.706586 -0.559208 15 6 0 -2.431968 0.785140 -0.312493 16 1 0 -1.107415 2.379186 0.437284 17 1 0 -0.196984 0.998341 2.345982 18 1 0 -0.154746 -1.510665 1.984827 19 1 0 -1.111456 -2.408190 -0.129914 20 1 0 -2.395301 -0.955784 -1.652086 21 1 0 -3.346807 1.070477 0.277906 22 1 0 -2.459024 1.321408 -1.273164 23 1 0 -3.388747 -1.157324 -0.175147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903819 0.8864398 0.6650144 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 427.2793617321 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= 12.777228 Diff= 0.844D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -0.306356 Diff=-0.131D+02 RMSDP= 0.524D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.210145 Diff=-0.904D+00 RMSDP= 0.249D-02. It= 4 PL= 0.381D-02 DiagD=F ESCF= -1.354840 Diff=-0.145D+00 RMSDP= 0.354D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -1.314590 Diff= 0.403D-01 RMSDP= 0.185D-03. It= 6 PL= 0.883D-03 DiagD=F ESCF= -1.315298 Diff=-0.709D-03 RMSDP= 0.223D-03. It= 7 PL= 0.136D-03 DiagD=F ESCF= -1.315958 Diff=-0.659D-03 RMSDP= 0.471D-04. It= 8 PL= 0.874D-04 DiagD=F ESCF= -1.315718 Diff= 0.240D-03 RMSDP= 0.339D-04. 3-point extrapolation. It= 9 PL= 0.520D-04 DiagD=F ESCF= -1.315737 Diff=-0.187D-04 RMSDP= 0.713D-04. It= 10 PL= 0.185D-03 DiagD=F ESCF= -1.315750 Diff=-0.136D-04 RMSDP= 0.420D-04. It= 11 PL= 0.663D-04 DiagD=F ESCF= -1.315725 Diff= 0.252D-04 RMSDP= 0.307D-04. It= 12 PL= 0.409D-04 DiagD=F ESCF= -1.315740 Diff=-0.153D-04 RMSDP= 0.699D-04. It= 13 PL= 0.908D-05 DiagD=F ESCF= -1.315788 Diff=-0.482D-04 RMSDP= 0.357D-05. It= 14 PL= 0.493D-05 DiagD=F ESCF= -1.315757 Diff= 0.312D-04 RMSDP= 0.250D-05. 3-point extrapolation. It= 15 PL= 0.332D-05 DiagD=F ESCF= -1.315757 Diff=-0.102D-06 RMSDP= 0.497D-05. It= 16 PL= 0.119D-04 DiagD=F ESCF= -1.315757 Diff=-0.873D-07 RMSDP= 0.317D-05. It= 17 PL= 0.405D-05 DiagD=F ESCF= -1.315757 Diff= 0.160D-06 RMSDP= 0.232D-05. It= 18 PL= 0.290D-05 DiagD=F ESCF= -1.315757 Diff=-0.877D-07 RMSDP= 0.571D-05. It= 19 PL= 0.798D-06 DiagD=F ESCF= -1.315758 Diff=-0.314D-06 RMSDP= 0.183D-06. It= 20 PL= 0.443D-06 DiagD=F ESCF= -1.315757 Diff= 0.215D-06 RMSDP= 0.120D-06. It= 21 PL= 0.251D-06 DiagD=F ESCF= -1.315757 Diff=-0.242D-09 RMSDP= 0.219D-06. It= 22 PL= 0.684D-07 DiagD=F ESCF= -1.315757 Diff=-0.513D-09 RMSDP= 0.295D-07. Energy= -0.048354143170 NIter= 23. Dipole moment= -2.413677 -0.187572 -0.654515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020883551 -0.000264101 0.032591822 2 6 -0.026341683 0.004461163 0.012106816 3 1 0.000118983 -0.011970711 -0.014574542 4 1 -0.001142942 -0.000808176 -0.006948328 5 6 -0.000993984 0.002823442 -0.006117441 6 8 -0.001262802 -0.000306009 0.001008101 7 6 -0.003087828 -0.005521668 -0.003511935 8 8 -0.000784192 0.001610647 0.000807942 9 8 0.001565421 -0.000298340 -0.002196752 10 6 -0.001862427 -0.016886858 -0.018731187 11 6 0.018893764 0.010907105 0.003252086 12 6 -0.016641276 0.022324161 0.015576039 13 6 0.013010839 -0.010705429 -0.025793006 14 6 0.002831504 0.010352387 -0.003815730 15 6 -0.005465867 0.006344374 0.007104945 16 1 0.000272948 0.000222015 -0.000717353 17 1 -0.000290445 -0.000174134 0.000165226 18 1 0.000831499 0.000340608 0.001959406 19 1 0.007321517 0.003744407 0.008507624 20 1 -0.002749634 -0.001960683 -0.000195747 21 1 -0.000085062 -0.001246664 0.000422103 22 1 -0.005585632 -0.015350649 -0.001182174 23 1 0.000563747 0.002363112 0.000282087 ------------------------------------------------------------------- Cartesian Forces: Max 0.032591822 RMS 0.009819900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042833891 RMS 0.008804317 Search for a saddle point. Step number 24 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.25811 -0.00267 0.00191 0.00415 0.01117 Eigenvalues --- 0.01210 0.01326 0.02153 0.02602 0.02929 Eigenvalues --- 0.03237 0.04219 0.04355 0.04704 0.04780 Eigenvalues --- 0.05533 0.05669 0.06154 0.07174 0.07768 Eigenvalues --- 0.08385 0.09016 0.09936 0.10375 0.10789 Eigenvalues --- 0.11193 0.11505 0.12032 0.13377 0.14358 Eigenvalues --- 0.16895 0.17215 0.18291 0.22385 0.28325 Eigenvalues --- 0.29452 0.30378 0.30548 0.31536 0.32535 Eigenvalues --- 0.33186 0.33644 0.35418 0.35789 0.36070 Eigenvalues --- 0.36773 0.37577 0.38799 0.41036 0.41460 Eigenvalues --- 0.43079 0.44893 0.48439 0.53910 0.62311 Eigenvalues --- 0.71410 0.78875 0.94790 1.11866 1.19173 Eigenvalues --- 1.20999 1.49594 5.832591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23002 0.02603 0.02024 -0.03420 -0.00448 R6 R7 R8 R9 R10 1 0.05129 0.00393 0.00576 0.00383 0.00655 R11 R12 R13 R14 R15 1 0.21530 0.03258 0.01623 -0.20324 -0.00706 R16 R17 R18 R19 R20 1 0.18508 0.00155 0.03040 0.01599 -0.00416 R21 R22 R23 R24 A1 1 0.00237 -0.02077 -0.00248 -0.02366 -0.00132 A2 A3 A4 A5 A6 1 -0.05718 -0.03179 -0.10240 -0.00845 0.01060 A7 A8 A9 A10 A11 1 -0.23480 -0.02317 0.02477 -0.00179 -0.00453 A12 A13 A14 A15 A16 1 0.00492 -0.00074 0.03071 -0.04168 -0.04765 A17 A18 A19 A20 A21 1 -0.00801 -0.05796 -0.01622 0.06437 -0.02817 A22 A23 A24 A25 A26 1 0.05633 -0.03467 -0.00378 -0.05057 -0.00968 A27 A28 A29 A30 A31 1 -0.06309 -0.02469 0.07312 -0.00295 0.02302 A32 A33 A34 A35 A36 1 -0.00094 -0.03137 0.07669 -0.11971 0.02019 A37 A38 A39 D1 D2 1 0.03835 0.01661 -0.14646 0.02497 0.19913 D3 D4 D5 D6 D7 1 -0.17793 -0.00377 0.05681 0.04569 -0.11528 D8 D9 D10 D11 D12 1 -0.12640 0.26715 0.05157 -0.07034 -0.03946 D13 D14 D15 D16 D17 1 0.14267 0.17355 -0.15161 -0.07066 -0.07988 D18 D19 D20 D21 D22 1 0.07075 0.09535 0.23169 0.17302 -0.00123 D23 D24 D25 D26 D27 1 -0.05990 -0.21315 -0.15201 -0.15443 0.02039 D28 D29 D30 D31 D32 1 0.08152 0.07911 -0.04484 -0.09512 0.02238 D33 D34 D35 D36 D37 1 -0.02790 -0.17627 0.00203 -0.13492 0.04338 D38 D39 D40 D41 D42 1 0.18010 0.12014 0.14465 -0.00138 -0.06135 D43 D44 D45 D46 D47 1 -0.03683 0.01129 -0.08127 -0.13686 0.08855 D48 D49 D50 D51 D52 1 -0.00401 -0.05960 0.07655 -0.01601 -0.07159 D53 D54 D55 1 -0.02005 0.07290 0.01604 RFO step: Lambda0=3.946322865D-03 Lambda=-1.15444729D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06999439 RMS(Int)= 0.00126135 Iteration 2 RMS(Cart)= 0.00213531 RMS(Int)= 0.00021674 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00021674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68858 0.01333 0.00000 -0.01353 -0.01344 2.67515 R2 2.05906 0.00751 0.00000 0.00781 0.00781 2.06687 R3 2.81084 0.00534 0.00000 0.00542 0.00542 2.81627 R4 2.06547 -0.01477 0.00000 -0.00363 -0.00363 2.06183 R5 2.81180 -0.00236 0.00000 -0.00239 -0.00235 2.80944 R6 4.09161 -0.01552 0.00000 -0.07598 -0.07598 4.01563 R7 2.30807 -0.00146 0.00000 -0.00150 -0.00150 2.30657 R8 2.65821 0.00408 0.00000 0.00025 0.00017 2.65837 R9 2.30730 0.00079 0.00000 -0.00060 -0.00060 2.30669 R10 2.66248 0.00326 0.00000 0.00177 0.00171 2.66419 R11 2.65341 0.02227 0.00000 -0.01285 -0.01306 2.64035 R12 2.82279 0.00705 0.00000 -0.00176 -0.00164 2.82115 R13 2.08660 -0.00017 0.00000 -0.00163 -0.00163 2.08498 R14 2.61639 -0.00972 0.00000 0.01383 0.01367 2.63006 R15 2.07548 -0.00001 0.00000 0.00295 0.00295 2.07843 R16 2.65969 0.01396 0.00000 -0.01560 -0.01554 2.64416 R17 2.07903 0.00038 0.00000 0.00013 0.00013 2.07916 R18 2.82721 0.01094 0.00000 0.00069 0.00071 2.82791 R19 2.08152 0.00570 0.00000 0.00135 0.00135 2.08287 R20 2.85725 0.01442 0.00000 0.01051 0.01065 2.86791 R21 2.11959 0.00077 0.00000 0.00034 0.00034 2.11993 R22 2.12120 0.00048 0.00000 0.00766 0.00766 2.12885 R23 2.12703 0.00029 0.00000 -0.00053 -0.00053 2.12650 R24 2.07973 0.02376 0.00000 0.02757 0.02757 2.10730 A1 2.22183 -0.00195 0.00000 -0.01890 -0.01877 2.20305 A2 1.87341 -0.00865 0.00000 -0.00520 -0.00535 1.86806 A3 2.07840 0.00600 0.00000 0.01669 0.01654 2.09494 A4 2.16259 -0.02034 0.00000 -0.01390 -0.01423 2.14836 A5 1.85073 0.00770 0.00000 0.01117 0.01098 1.86171 A6 2.14088 0.01088 0.00000 0.01818 0.01825 2.15913 A7 1.87866 -0.04283 0.00000 0.02867 0.02867 1.90733 A8 2.35049 -0.00085 0.00000 0.00175 0.00186 2.35235 A9 1.89994 0.00186 0.00000 0.00136 0.00107 1.90100 A10 2.03256 -0.00103 0.00000 -0.00286 -0.00275 2.02981 A11 2.34612 0.00311 0.00000 0.00583 0.00594 2.35206 A12 1.91129 -0.00467 0.00000 -0.00504 -0.00526 1.90603 A13 2.02569 0.00153 0.00000 -0.00080 -0.00069 2.02500 A14 1.88543 0.00369 0.00000 0.00133 0.00085 1.88627 A15 2.09445 -0.00412 0.00000 -0.00204 -0.00263 2.09182 A16 2.08379 -0.00110 0.00000 0.01027 0.00990 2.09369 A17 2.01146 0.00200 0.00000 0.01387 0.01352 2.02499 A18 2.01502 0.01298 0.00000 0.03330 0.03283 2.04785 A19 2.12627 -0.00587 0.00000 -0.00848 -0.00840 2.11787 A20 2.12945 -0.00650 0.00000 -0.02063 -0.02059 2.10885 A21 2.05816 -0.00411 0.00000 0.00111 0.00105 2.05921 A22 2.11370 0.00286 0.00000 -0.00677 -0.00667 2.10703 A23 2.10049 0.00083 0.00000 0.00568 0.00568 2.10617 A24 2.13891 -0.01205 0.00000 -0.03114 -0.03139 2.10752 A25 2.06771 0.00415 0.00000 0.01382 0.01346 2.08117 A26 2.00294 0.00466 0.00000 0.00581 0.00588 2.00883 A27 1.92346 0.01753 0.00000 0.04470 0.04463 1.96809 A28 1.89087 -0.00030 0.00000 0.01254 0.01266 1.90353 A29 1.92071 -0.01030 0.00000 -0.03854 -0.03839 1.88232 A30 1.95855 -0.00657 0.00000 -0.01794 -0.01877 1.93978 A31 1.91999 -0.00465 0.00000 -0.01207 -0.01146 1.90853 A32 1.84872 0.00338 0.00000 0.00880 0.00872 1.85744 A33 1.99642 -0.01559 0.00000 -0.01853 -0.01859 1.97783 A34 1.87413 0.00655 0.00000 0.00572 0.00584 1.87997 A35 1.87238 0.00113 0.00000 0.01864 0.01857 1.89095 A36 1.91131 0.00015 0.00000 -0.00001 -0.00001 1.91130 A37 1.91586 0.01918 0.00000 0.01316 0.01325 1.92912 A38 1.89058 -0.01192 0.00000 -0.01952 -0.01953 1.87105 A39 1.73342 0.00177 0.00000 0.01833 0.01833 1.75175 D1 0.03290 0.00918 0.00000 0.04698 0.04669 0.07959 D2 -2.59281 0.00746 0.00000 0.01177 0.01167 -2.58113 D3 2.67539 0.00089 0.00000 0.03711 0.03687 2.71227 D4 0.04968 -0.00083 0.00000 0.00191 0.00186 0.05154 D5 -3.12017 0.00308 0.00000 -0.04526 -0.04515 3.11786 D6 -0.00132 0.00180 0.00000 -0.03072 -0.03075 -0.03207 D7 -0.42936 -0.00662 0.00000 -0.06548 -0.06562 -0.49498 D8 2.68949 -0.00790 0.00000 -0.05094 -0.05121 2.63828 D9 1.47752 0.00053 0.00000 -0.04695 -0.04690 1.43062 D10 -2.26228 -0.00065 0.00000 -0.01040 -0.01045 -2.27273 D11 3.04346 -0.00239 0.00000 0.02704 0.02723 3.07069 D12 -0.08294 -0.00016 0.00000 0.02780 0.02782 -0.05512 D13 0.40975 0.00741 0.00000 0.00418 0.00394 0.41369 D14 -2.71665 0.00964 0.00000 0.00493 0.00453 -2.71212 D15 0.04819 0.02763 0.00000 0.04326 0.04326 0.09145 D16 -0.05089 -0.00187 0.00000 0.04816 0.04827 -0.00262 D17 3.07264 -0.00289 0.00000 0.05977 0.05973 3.13238 D18 0.08289 0.00113 0.00000 -0.04786 -0.04779 0.03510 D19 -3.04662 0.00287 0.00000 -0.04734 -0.04740 -3.09402 D20 0.67357 0.00352 0.00000 -0.05453 -0.05475 0.61882 D21 -2.63378 0.00706 0.00000 -0.02863 -0.02852 -2.66230 D22 -2.94022 -0.00358 0.00000 0.00157 0.00141 -2.93881 D23 0.03561 -0.00004 0.00000 0.02747 0.02764 0.06325 D24 -0.67887 -0.00237 0.00000 0.03250 0.03251 -0.64636 D25 1.44596 -0.00753 0.00000 0.02462 0.02471 1.47068 D26 -2.80823 -0.01753 0.00000 0.01417 0.01434 -2.79389 D27 2.91627 0.00516 0.00000 -0.02067 -0.02079 2.89548 D28 -1.24208 0.00000 0.00000 -0.02855 -0.02859 -1.27067 D29 0.78691 -0.00999 0.00000 -0.03900 -0.03895 0.74795 D30 -0.03792 0.00798 0.00000 0.05253 0.05266 0.01474 D31 2.94655 0.00506 0.00000 0.05325 0.05358 3.00014 D32 -3.01342 0.00436 0.00000 0.02530 0.02534 -2.98808 D33 -0.02895 0.00144 0.00000 0.02602 0.02626 -0.00269 D34 -0.59852 -0.00495 0.00000 -0.00224 -0.00177 -0.60029 D35 2.96723 0.00265 0.00000 0.02746 0.02800 2.99522 D36 2.69895 -0.00225 0.00000 -0.00179 -0.00153 2.69742 D37 -0.01848 0.00536 0.00000 0.02792 0.02823 0.00975 D38 0.54696 0.00156 0.00000 -0.02501 -0.02501 0.52196 D39 2.69589 0.00436 0.00000 -0.01061 -0.01015 2.68574 D40 -1.57350 0.00267 0.00000 -0.01388 -0.01358 -1.58708 D41 -3.00440 -0.00572 0.00000 -0.05149 -0.05143 -3.05584 D42 -0.85548 -0.00292 0.00000 -0.03710 -0.03658 -0.89205 D43 1.15832 -0.00461 0.00000 -0.04036 -0.04001 1.11831 D44 0.06961 0.00388 0.00000 0.01029 0.01050 0.08010 D45 -2.03471 0.00590 0.00000 0.01550 0.01548 -2.01923 D46 2.17502 0.00883 0.00000 0.03144 0.03141 2.20643 D47 -2.03926 -0.00351 0.00000 -0.02469 -0.02430 -2.06356 D48 2.13961 -0.00149 0.00000 -0.01948 -0.01931 2.12030 D49 0.06616 0.00144 0.00000 -0.00354 -0.00338 0.06277 D50 2.19050 -0.00059 0.00000 -0.01660 -0.01639 2.17411 D51 0.08619 0.00143 0.00000 -0.01138 -0.01140 0.07478 D52 -1.98727 0.00436 0.00000 0.00455 0.00453 -1.98274 D53 0.73719 -0.00668 0.00000 -0.00273 -0.00260 0.73459 D54 -1.44170 -0.00023 0.00000 -0.00032 -0.00043 -1.44214 D55 2.75529 -0.00445 0.00000 0.00374 0.00372 2.75902 Item Value Threshold Converged? Maximum Force 0.042834 0.000450 NO RMS Force 0.008804 0.000300 NO Maximum Displacement 0.313673 0.001800 NO RMS Displacement 0.069740 0.001200 NO Predicted change in Energy=-4.113711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797793 1.094117 -0.272063 2 6 0 -0.607163 0.922072 -0.249778 3 1 0 1.547256 0.299403 -0.217234 4 1 0 -1.086394 -0.046735 -0.100796 5 6 0 1.074146 2.326670 -1.062917 6 8 0 2.082319 2.939644 -1.375449 7 6 0 -1.183009 2.007398 -1.086872 8 8 0 -2.307663 2.300056 -1.460356 9 8 0 -0.144014 2.848452 -1.534906 10 6 0 -1.358110 1.603370 1.647067 11 6 0 -0.744639 2.858548 1.666915 12 6 0 0.646648 2.889617 1.686039 13 6 0 1.330956 1.669308 1.665865 14 6 0 0.770043 0.465988 2.356383 15 6 0 -0.747070 0.465673 2.396060 16 1 0 -2.438558 1.521391 1.439149 17 1 0 -1.327314 3.782269 1.536862 18 1 0 1.189354 3.839486 1.568759 19 1 0 2.425950 1.668053 1.539978 20 1 0 1.161916 -0.458945 1.856973 21 1 0 -1.095085 0.532599 3.464093 22 1 0 -1.149038 -0.486452 1.977248 23 1 0 1.170984 0.453767 3.409090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415626 0.000000 3 H 1.093742 2.242832 0.000000 4 H 2.209306 1.091075 2.658849 0.000000 5 C 1.490305 2.336854 2.246959 3.350621 0.000000 6 O 2.504683 3.545567 2.932341 4.536953 1.220585 7 C 2.328427 1.486694 3.335845 2.280602 2.279749 8 O 3.536974 2.501208 4.517562 2.974446 3.405187 9 O 2.357851 2.361567 3.330811 3.365540 1.406749 10 C 2.930924 2.150840 3.690135 2.419029 3.712552 11 C 3.041702 2.728105 3.918166 3.417933 3.323079 12 C 2.660983 3.031611 3.338076 3.849465 2.838383 13 C 2.090615 2.825660 2.338693 3.451010 2.818568 14 C 2.702599 2.982748 2.693569 3.122013 3.904641 15 C 3.146494 2.688556 3.481505 2.571379 4.329510 16 H 3.685753 2.562356 4.485930 2.580464 4.387242 17 H 3.874848 3.448395 4.844622 4.171479 3.826829 18 H 3.328512 3.878899 3.981212 4.803036 3.037697 19 H 2.502757 3.599929 2.394389 4.239009 3.006029 20 H 2.660335 3.078189 2.241854 3.009596 4.036472 21 H 4.225772 3.765979 4.537457 3.611667 5.330860 22 H 3.368642 2.690208 3.564172 2.124980 4.700937 23 H 3.755024 4.094927 3.649059 4.203041 4.849328 6 7 8 9 10 6 O 0.000000 7 C 3.408039 0.000000 8 O 4.437142 1.220649 0.000000 9 O 2.233899 1.409828 2.233310 0.000000 10 C 4.770511 2.769174 3.323116 3.626184 0.000000 11 C 4.153823 2.915471 3.540449 3.257685 1.397216 12 C 3.381769 3.437295 4.356069 3.316825 2.382227 13 C 3.380516 3.743246 4.838455 3.716296 2.689939 14 C 4.665577 4.248101 5.234842 4.653360 2.515114 15 C 5.324495 3.833768 4.546686 4.636141 1.492888 16 H 5.511055 2.862410 3.005092 3.983845 1.103322 17 H 4.562583 3.170958 3.484445 3.421691 2.181901 18 H 3.205536 4.004626 4.875911 3.520335 3.390563 19 H 3.199178 4.476615 5.639905 4.177675 3.786127 20 H 4.779759 4.499750 5.536672 4.914180 3.263087 21 H 6.269843 4.784773 5.370702 5.590859 2.125398 22 H 5.781036 3.950858 4.574294 4.946401 2.126050 23 H 5.468265 5.307422 6.262688 5.648613 3.289776 11 12 13 14 15 11 C 0.000000 12 C 1.391765 0.000000 13 C 2.392151 1.399228 0.000000 14 C 2.914442 2.517651 1.496468 0.000000 15 C 2.501501 2.884802 2.510002 1.517632 0.000000 16 H 2.170076 3.384006 3.779221 3.500045 2.211640 17 H 1.099856 2.171545 3.398182 4.008521 3.474869 18 H 2.170761 1.100243 2.176960 3.489507 3.977031 19 H 3.389104 2.163208 1.102207 2.203067 3.499521 20 H 3.831036 3.392284 2.143492 1.121818 2.188552 21 H 2.960186 3.427922 3.226671 2.170291 1.125295 22 H 3.383618 3.834989 3.300701 2.175720 1.115134 23 H 3.533801 3.029389 2.131188 1.126541 2.169170 16 17 18 19 20 16 H 0.000000 17 H 2.521107 0.000000 18 H 4.307216 2.517520 0.000000 19 H 4.867763 4.307773 2.499023 0.000000 20 H 4.130341 4.928147 4.308170 2.494471 0.000000 21 H 2.623552 3.785301 4.443698 4.170032 2.942796 22 H 2.446190 4.295079 4.934438 4.196860 2.314245 23 H 4.248444 4.563513 3.853601 2.557930 1.800609 21 22 23 21 H 0.000000 22 H 1.803354 0.000000 23 H 2.268107 2.883866 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 0.284355 -0.708843 -1.033395 2 6 0 0.228087 0.705424 -1.007291 3 1 0 -0.082641 -1.355628 -1.835426 4 1 0 -0.266156 1.296300 -1.779971 5 6 0 1.476639 -1.113062 -0.235854 6 8 0 1.976594 -2.180077 0.082505 7 6 0 1.425333 1.166022 -0.255820 8 8 0 1.905223 2.255933 0.012109 9 8 0 2.136307 0.044057 0.216756 10 6 0 -1.254032 1.312975 0.428088 11 6 0 -0.810547 0.548829 1.510500 12 6 0 -0.845632 -0.835624 1.372407 13 6 0 -1.302808 -1.363100 0.159724 14 6 0 -2.385217 -0.677411 -0.613346 15 6 0 -2.390285 0.826406 -0.409107 16 1 0 -1.069983 2.400675 0.409325 17 1 0 -0.328634 1.016342 2.381635 18 1 0 -0.389221 -1.488014 2.131756 19 1 0 -1.209707 -2.445588 -0.025783 20 1 0 -2.281030 -0.937862 -1.699526 21 1 0 -3.346138 1.133407 0.099208 22 1 0 -2.354350 1.354500 -1.390610 23 1 0 -3.372504 -1.103126 -0.277005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590317 0.8685345 0.6589709 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.8736402321 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= 12.952591 Diff= 0.862D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -0.311280 Diff=-0.133D+02 RMSDP= 0.542D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.254387 Diff=-0.943D+00 RMSDP= 0.278D-02. It= 4 PL= 0.401D-02 DiagD=F ESCF= -1.421165 Diff=-0.167D+00 RMSDP= 0.587D-03. It= 5 PL= 0.183D-02 DiagD=F ESCF= -1.379390 Diff= 0.418D-01 RMSDP= 0.389D-03. It= 6 PL= 0.843D-03 DiagD=F ESCF= -1.381978 Diff=-0.259D-02 RMSDP= 0.581D-03. It= 7 PL= 0.255D-03 DiagD=F ESCF= -1.385861 Diff=-0.388D-02 RMSDP= 0.133D-03. It= 8 PL= 0.203D-03 DiagD=F ESCF= -1.384490 Diff= 0.137D-02 RMSDP= 0.101D-03. 3-point extrapolation. It= 9 PL= 0.145D-03 DiagD=F ESCF= -1.384653 Diff=-0.163D-03 RMSDP= 0.266D-03. It= 10 PL= 0.576D-03 DiagD=F ESCF= -1.384721 Diff=-0.685D-04 RMSDP= 0.116D-03. It= 11 PL= 0.155D-03 DiagD=F ESCF= -1.384584 Diff= 0.137D-03 RMSDP= 0.875D-04. It= 12 PL= 0.122D-03 DiagD=F ESCF= -1.384706 Diff=-0.122D-03 RMSDP= 0.285D-03. It= 13 PL= 0.194D-04 DiagD=F ESCF= -1.385432 Diff=-0.726D-03 RMSDP= 0.451D-05. It= 14 PL= 0.139D-04 DiagD=F ESCF= -1.384868 Diff= 0.564D-03 RMSDP= 0.301D-05. It= 15 PL= 0.927D-05 DiagD=F ESCF= -1.384868 Diff=-0.145D-06 RMSDP= 0.308D-05. It= 16 PL= 0.380D-05 DiagD=F ESCF= -1.384869 Diff=-0.124D-06 RMSDP= 0.124D-05. It= 17 PL= 0.240D-05 DiagD=F ESCF= -1.384869 Diff= 0.530D-08 RMSDP= 0.929D-06. 3-point extrapolation. It= 18 PL= 0.147D-05 DiagD=F ESCF= -1.384869 Diff=-0.138D-07 RMSDP= 0.213D-05. It= 19 PL= 0.523D-05 DiagD=F ESCF= -1.384869 Diff=-0.815D-08 RMSDP= 0.111D-05. It= 20 PL= 0.171D-05 DiagD=F ESCF= -1.384869 Diff= 0.157D-07 RMSDP= 0.831D-06. It= 21 PL= 0.119D-05 DiagD=F ESCF= -1.384869 Diff=-0.110D-07 RMSDP= 0.220D-05. It= 22 PL= 0.468D-06 DiagD=F ESCF= -1.384869 Diff=-0.459D-07 RMSDP= 0.863D-07. Energy= -0.050893979874 NIter= 23. Dipole moment= -2.350401 -0.087394 -0.712699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008328752 0.004673932 0.013278696 2 6 -0.004136300 0.003835816 0.004588020 3 1 -0.000732257 -0.001889920 -0.003137700 4 1 -0.004198278 0.000343307 -0.004012311 5 6 -0.000202295 -0.001076206 -0.001934809 6 8 0.000083847 -0.000050425 -0.000047274 7 6 -0.001407742 -0.003408113 -0.000966651 8 8 -0.000685808 0.000707381 0.000544523 9 8 -0.000325444 0.000327616 -0.000190706 10 6 -0.000765213 -0.006894006 -0.007808832 11 6 0.006557193 0.003224741 0.001957460 12 6 -0.006433510 0.004700550 0.002501255 13 6 0.003750118 -0.006670803 -0.006415132 14 6 0.003370553 0.005250979 0.000689867 15 6 -0.002483185 0.003615299 0.000522820 16 1 0.000372495 0.000406367 0.000184684 17 1 -0.000341375 -0.000404315 -0.000743968 18 1 0.000313962 -0.000023725 0.000089796 19 1 0.001432949 0.000707820 0.000175956 20 1 -0.001528833 -0.001145638 0.000318887 21 1 0.000089491 -0.000317914 0.000212029 22 1 -0.000632740 -0.006064659 0.000790174 23 1 -0.000426380 0.000151917 -0.000596785 ------------------------------------------------------------------- Cartesian Forces: Max 0.013278696 RMS 0.003468364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040842790 RMS 0.005057155 Search for a saddle point. Step number 25 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 22 23 24 25 Eigenvalues --- -0.24771 -0.00288 0.00212 0.00769 0.01066 Eigenvalues --- 0.01308 0.01564 0.01944 0.02609 0.02951 Eigenvalues --- 0.03235 0.04316 0.04454 0.04767 0.04872 Eigenvalues --- 0.05573 0.05752 0.06309 0.07197 0.07868 Eigenvalues --- 0.08674 0.09295 0.09905 0.10310 0.10986 Eigenvalues --- 0.11201 0.11547 0.12149 0.13457 0.14143 Eigenvalues --- 0.16978 0.17288 0.18249 0.22390 0.28240 Eigenvalues --- 0.29464 0.30381 0.30574 0.31581 0.32570 Eigenvalues --- 0.33165 0.33712 0.35418 0.35805 0.36058 Eigenvalues --- 0.36785 0.37550 0.38797 0.41045 0.41559 Eigenvalues --- 0.43038 0.44929 0.48420 0.53929 0.62476 Eigenvalues --- 0.71715 0.78029 0.94125 1.11812 1.19173 Eigenvalues --- 1.21000 1.49582 5.838381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23298 0.02817 0.02131 -0.03008 -0.00697 R6 R7 R8 R9 R10 1 0.03870 0.00416 0.00212 0.00440 0.00626 R11 R12 R13 R14 R15 1 0.21098 0.03097 0.01628 -0.20641 -0.00631 R16 R17 R18 R19 R20 1 0.18812 0.00111 0.03510 0.01449 -0.01125 R21 R22 R23 R24 A1 1 0.00130 -0.01635 -0.00212 -0.02368 -0.01146 A2 A3 A4 A5 A6 1 -0.05545 -0.03337 -0.09814 -0.01155 0.03636 A7 A8 A9 A10 A11 1 -0.19701 -0.02226 0.02479 -0.00245 -0.00497 A12 A13 A14 A15 A16 1 0.00914 -0.00458 0.03247 -0.02884 -0.03472 A17 A18 A19 A20 A21 1 -0.00149 -0.05499 -0.01177 0.06379 -0.02844 A22 A23 A24 A25 A26 1 0.05628 -0.03272 -0.00806 -0.06207 -0.02610 A27 A28 A29 A30 A31 1 -0.06002 -0.02489 0.05797 0.00140 0.02576 A32 A33 A34 A35 A36 1 0.00541 -0.02987 0.07569 -0.11172 0.02451 A37 A38 A39 D1 D2 1 0.03513 0.00839 -0.16408 0.09298 0.22051 D3 D4 D5 D6 D7 1 -0.11996 0.00757 -0.01611 -0.00359 -0.20502 D8 D9 D10 D11 D12 1 -0.19250 0.25156 0.08025 -0.04439 -0.00955 D13 D14 D15 D16 D17 1 0.13075 0.16559 -0.16599 -0.00093 0.00884 D18 D19 D20 D21 D22 1 0.00844 0.03600 0.19519 0.17632 0.01759 D23 D24 D25 D26 D27 1 -0.00128 -0.20772 -0.14291 -0.15100 -0.02949 D28 D29 D30 D31 D32 1 0.03532 0.02722 0.00389 -0.03441 0.02898 D33 D34 D35 D36 D37 1 -0.00933 -0.20238 0.04507 -0.17241 0.07503 D38 D39 D40 D41 D42 1 0.17359 0.11502 0.13941 -0.07333 -0.13189 D43 D44 D45 D46 D47 1 -0.10750 0.02116 -0.07285 -0.11915 0.09652 D48 D49 D50 D51 D52 1 0.00252 -0.04378 0.07321 -0.02079 -0.06709 D53 D54 D55 1 0.00140 0.09222 0.03769 RFO step: Lambda0=1.471801796D-03 Lambda=-3.48508882D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.179 Iteration 1 RMS(Cart)= 0.03373842 RMS(Int)= 0.00076112 Iteration 2 RMS(Cart)= 0.00148440 RMS(Int)= 0.00018117 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00018116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67515 0.00593 0.00000 0.00076 0.00091 2.67605 R2 2.06687 0.00071 0.00000 -0.00241 -0.00241 2.06447 R3 2.81627 0.00052 0.00000 -0.00477 -0.00479 2.81148 R4 2.06183 0.00152 0.00000 0.00197 0.00197 2.06380 R5 2.80944 -0.00179 0.00000 0.00674 0.00685 2.81630 R6 4.01563 -0.00732 0.00000 0.00855 0.00855 4.02418 R7 2.30657 0.00006 0.00000 0.00005 0.00005 2.30662 R8 2.65837 0.00181 0.00000 0.00259 0.00243 2.66080 R9 2.30669 0.00063 0.00000 -0.00051 -0.00051 2.30619 R10 2.66419 0.00074 0.00000 -0.00223 -0.00232 2.66187 R11 2.64035 0.00489 0.00000 0.00654 0.00654 2.64690 R12 2.82115 0.00007 0.00000 0.00069 0.00077 2.82192 R13 2.08498 -0.00043 0.00000 0.00146 0.00146 2.08644 R14 2.63006 -0.00286 0.00000 -0.00028 -0.00031 2.62975 R15 2.07843 -0.00007 0.00000 -0.00062 -0.00062 2.07781 R16 2.64416 0.00485 0.00000 -0.00438 -0.00441 2.63975 R17 2.07916 0.00012 0.00000 0.00013 0.00013 2.07929 R18 2.82791 0.00050 0.00000 -0.00303 -0.00309 2.82483 R19 2.08287 0.00140 0.00000 -0.00064 -0.00064 2.08223 R20 2.86791 0.00344 0.00000 0.00020 0.00022 2.86813 R21 2.11993 0.00027 0.00000 -0.00123 -0.00123 2.11870 R22 2.12885 -0.00071 0.00000 0.00077 0.00077 2.12962 R23 2.12650 0.00015 0.00000 -0.00148 -0.00148 2.12502 R24 2.10730 0.00028 0.00000 -0.00182 -0.00182 2.10548 A1 2.20305 -0.00020 0.00000 0.01192 0.01186 2.21492 A2 1.86806 -0.00279 0.00000 0.00410 0.00396 1.87202 A3 2.09494 0.00124 0.00000 -0.00415 -0.00426 2.09068 A4 2.14836 0.00165 0.00000 -0.02018 -0.02050 2.12785 A5 1.86171 0.00229 0.00000 -0.00471 -0.00509 1.85662 A6 2.15913 -0.00316 0.00000 0.00085 0.00022 2.15935 A7 1.90733 -0.02744 0.00000 -0.03384 -0.03384 1.87349 A8 2.35235 -0.00035 0.00000 0.00031 0.00043 2.35278 A9 1.90100 0.00058 0.00000 0.00007 -0.00034 1.90066 A10 2.02981 -0.00023 0.00000 -0.00052 -0.00040 2.02941 A11 2.35206 0.00066 0.00000 -0.00359 -0.00352 2.34855 A12 1.90603 -0.00124 0.00000 0.00079 0.00062 1.90666 A13 2.02500 0.00058 0.00000 0.00273 0.00280 2.02780 A14 1.88627 0.00127 0.00000 -0.00090 -0.00153 1.88474 A15 2.09182 -0.00137 0.00000 -0.01236 -0.01291 2.07891 A16 2.09369 0.00049 0.00000 -0.01219 -0.01294 2.08075 A17 2.02499 0.00050 0.00000 -0.00038 -0.00132 2.02366 A18 2.04785 0.00181 0.00000 -0.00462 -0.00474 2.04311 A19 2.11787 -0.00134 0.00000 0.00059 0.00058 2.11845 A20 2.10885 -0.00057 0.00000 0.00180 0.00177 2.11062 A21 2.05921 -0.00028 0.00000 -0.00088 -0.00099 2.05822 A22 2.10703 0.00036 0.00000 0.00050 0.00054 2.10757 A23 2.10617 -0.00026 0.00000 -0.00062 -0.00057 2.10560 A24 2.10752 -0.00290 0.00000 0.00261 0.00237 2.10989 A25 2.08117 0.00089 0.00000 0.00239 0.00241 2.08358 A26 2.00883 0.00158 0.00000 0.00213 0.00217 2.01100 A27 1.96809 0.00279 0.00000 -0.00663 -0.00667 1.96142 A28 1.90353 -0.00065 0.00000 0.00016 0.00022 1.90375 A29 1.88232 0.00019 0.00000 0.00755 0.00745 1.88977 A30 1.93978 -0.00222 0.00000 0.01858 0.01859 1.95837 A31 1.90853 -0.00075 0.00000 -0.00907 -0.00902 1.89951 A32 1.85744 0.00060 0.00000 -0.01121 -0.01116 1.84628 A33 1.97783 -0.00221 0.00000 0.00233 0.00239 1.98022 A34 1.87997 0.00266 0.00000 0.00806 0.00809 1.88806 A35 1.89095 -0.00269 0.00000 -0.00647 -0.00661 1.88434 A36 1.91130 0.00048 0.00000 0.00001 -0.00009 1.91121 A37 1.92912 -0.00026 0.00000 -0.00989 -0.00987 1.91924 A38 1.87105 0.00233 0.00000 0.00667 0.00670 1.87775 A39 1.75175 -0.04084 0.00000 0.01672 0.01672 1.76847 D1 0.07959 0.00193 0.00000 -0.07661 -0.07646 0.00313 D2 -2.58113 0.00134 0.00000 -0.03092 -0.03115 -2.61229 D3 2.71227 -0.00134 0.00000 -0.05462 -0.05429 2.65798 D4 0.05154 -0.00193 0.00000 -0.00893 -0.00898 0.04256 D5 3.11786 0.00155 0.00000 0.06236 0.06240 -3.10293 D6 -0.03207 0.00182 0.00000 0.04042 0.04047 0.00840 D7 -0.49498 -0.00187 0.00000 0.08811 0.08808 -0.40690 D8 2.63828 -0.00160 0.00000 0.06618 0.06615 2.70443 D9 1.43062 -0.00709 0.00000 0.00726 0.00715 1.43776 D10 -2.27273 -0.00462 0.00000 -0.04911 -0.04900 -2.32173 D11 3.07069 0.00167 0.00000 -0.03157 -0.03165 3.03905 D12 -0.05512 0.00151 0.00000 -0.02539 -0.02541 -0.08053 D13 0.41369 -0.00059 0.00000 0.02176 0.02190 0.43559 D14 -2.71212 -0.00076 0.00000 0.02794 0.02813 -2.68399 D15 0.09145 -0.01025 0.00000 0.03534 0.03534 0.12679 D16 -0.00262 -0.00078 0.00000 -0.05646 -0.05647 -0.05909 D17 3.13238 -0.00056 0.00000 -0.07383 -0.07382 3.05855 D18 0.03510 -0.00042 0.00000 0.05109 0.05110 0.08620 D19 -3.09402 -0.00055 0.00000 0.05603 0.05611 -3.03791 D20 0.61882 0.00191 0.00000 0.04185 0.04174 0.66056 D21 -2.66230 0.00107 0.00000 0.02402 0.02385 -2.63845 D22 -2.93881 0.00102 0.00000 -0.02618 -0.02588 -2.96469 D23 0.06325 0.00018 0.00000 -0.04401 -0.04377 0.01948 D24 -0.64636 -0.00184 0.00000 -0.01809 -0.01800 -0.66436 D25 1.47068 -0.00079 0.00000 -0.01096 -0.01086 1.45981 D26 -2.79389 0.00194 0.00000 -0.00227 -0.00221 -2.79610 D27 2.89548 -0.00101 0.00000 0.04995 0.05003 2.94551 D28 -1.27067 0.00005 0.00000 0.05709 0.05717 -1.21350 D29 0.74795 0.00278 0.00000 0.06578 0.06582 0.81377 D30 0.01474 0.00099 0.00000 -0.03727 -0.03731 -0.02257 D31 3.00014 -0.00031 0.00000 -0.04452 -0.04457 2.95557 D32 -2.98808 0.00189 0.00000 -0.01944 -0.01941 -3.00749 D33 -0.00269 0.00059 0.00000 -0.02669 -0.02666 -0.02935 D34 -0.60029 -0.00152 0.00000 0.00486 0.00484 -0.59545 D35 2.99522 -0.00086 0.00000 -0.01351 -0.01350 2.98172 D36 2.69742 -0.00028 0.00000 0.01200 0.01198 2.70940 D37 0.00975 0.00038 0.00000 -0.00637 -0.00636 0.00339 D38 0.52196 0.00087 0.00000 0.01799 0.01801 0.53996 D39 2.68574 -0.00053 0.00000 0.03745 0.03749 2.72323 D40 -1.58708 -0.00006 0.00000 0.02836 0.02842 -1.55866 D41 -3.05584 0.00012 0.00000 0.03570 0.03569 -3.02015 D42 -0.89205 -0.00128 0.00000 0.05516 0.05517 -0.83688 D43 1.11831 -0.00081 0.00000 0.04607 0.04610 1.16441 D44 0.08010 0.00084 0.00000 -0.00804 -0.00792 0.07218 D45 -2.01923 -0.00142 0.00000 -0.01986 -0.01979 -2.03901 D46 2.20643 -0.00441 0.00000 -0.02211 -0.02203 2.18441 D47 -2.06356 0.00132 0.00000 -0.01731 -0.01728 -2.08083 D48 2.12030 -0.00094 0.00000 -0.02914 -0.02914 2.09115 D49 0.06277 -0.00393 0.00000 -0.03139 -0.03138 0.03139 D50 2.17411 0.00236 0.00000 -0.00903 -0.00895 2.16516 D51 0.07478 0.00011 0.00000 -0.02085 -0.02081 0.05397 D52 -1.98274 -0.00289 0.00000 -0.02310 -0.02305 -2.00580 D53 0.73459 -0.00572 0.00000 -0.04421 -0.04414 0.69045 D54 -1.44214 -0.00093 0.00000 -0.03615 -0.03625 -1.47839 D55 2.75902 -0.00276 0.00000 -0.03460 -0.03457 2.72444 Item Value Threshold Converged? Maximum Force 0.040843 0.000450 NO RMS Force 0.005057 0.000300 NO Maximum Displacement 0.161582 0.001800 NO RMS Displacement 0.033927 0.001200 NO Predicted change in Energy=-4.832715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784706 1.083101 -0.278686 2 6 0 -0.623823 0.941232 -0.242945 3 1 0 1.526575 0.284643 -0.203976 4 1 0 -1.103258 -0.033341 -0.128636 5 6 0 1.085657 2.298824 -1.081747 6 8 0 2.107790 2.854138 -1.451562 7 6 0 -1.178483 2.043175 -1.079083 8 8 0 -2.295796 2.345431 -1.465842 9 8 0 -0.126183 2.876163 -1.506817 10 6 0 -1.355321 1.585221 1.630042 11 6 0 -0.758052 2.850973 1.685192 12 6 0 0.632830 2.894852 1.694386 13 6 0 1.325782 1.682087 1.676146 14 6 0 0.779977 0.475893 2.370210 15 6 0 -0.737546 0.456696 2.388146 16 1 0 -2.442237 1.509481 1.451432 17 1 0 -1.351726 3.769565 1.572463 18 1 0 1.166603 3.847780 1.561320 19 1 0 2.417901 1.685646 1.529918 20 1 0 1.209836 -0.445095 1.896905 21 1 0 -1.101136 0.507481 3.451045 22 1 0 -1.111141 -0.497041 1.949754 23 1 0 1.156353 0.478843 3.432444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416106 0.000000 3 H 1.092468 2.248742 0.000000 4 H 2.198492 1.092116 2.650059 0.000000 5 C 1.487770 2.338581 2.240940 3.337478 0.000000 6 O 2.502551 3.547065 2.914891 4.516470 1.220612 7 C 2.327335 1.490320 3.342991 2.284935 2.278529 8 O 3.534446 2.502548 4.522132 2.978057 3.403517 9 O 2.356501 2.364102 3.338410 3.364413 1.408035 10 C 2.911200 2.111373 3.655195 2.403378 3.717715 11 C 3.059786 2.717138 3.921036 3.424676 3.370471 12 C 2.683006 3.024742 3.348992 3.861571 2.875277 13 C 2.114927 2.834208 2.351175 3.478530 2.836194 14 C 2.717604 3.002628 2.687083 3.170193 3.915676 15 C 3.133948 2.677751 3.446004 2.589995 4.331011 16 H 3.686227 2.549598 4.471249 2.582591 4.414305 17 H 3.899766 3.438752 4.856442 4.173435 3.892138 18 H 3.342890 3.861220 3.992717 4.803262 3.064575 19 H 2.510266 3.598511 2.400762 4.254912 2.995272 20 H 2.692455 3.140568 2.246451 3.102057 4.051775 21 H 4.218842 3.749871 4.507072 3.620305 5.342019 22 H 3.325212 2.667216 3.493871 2.129503 4.672556 23 H 3.778324 4.109904 3.660372 4.248466 4.867776 6 7 8 9 10 6 O 0.000000 7 C 3.405289 0.000000 8 O 4.432895 1.220381 0.000000 9 O 2.234764 1.408603 2.233960 0.000000 10 C 4.806201 2.753244 3.323690 3.607936 0.000000 11 C 4.248797 2.910415 3.542492 3.254045 1.400679 12 C 3.474788 3.420284 4.343473 3.290008 2.381600 13 C 3.430422 3.740724 4.840243 3.696657 2.683249 14 C 4.693088 4.264922 5.260309 4.649060 2.517530 15 C 5.346683 3.838362 4.566037 4.625832 1.493297 16 H 5.562214 2.878438 3.038214 3.997895 1.104094 17 H 4.685187 3.168774 3.485789 3.432504 2.185105 18 H 3.309171 3.965824 4.838282 3.468256 3.388805 19 H 3.217261 4.457431 5.623952 4.136599 3.775886 20 H 4.785760 4.555443 5.602193 4.939740 3.282290 21 H 6.311859 4.783973 5.383406 5.580465 2.131241 22 H 5.758548 3.953617 4.598843 4.929152 2.120768 23 H 5.513689 5.315305 6.276519 5.638115 3.283478 11 12 13 14 15 11 C 0.000000 12 C 1.391604 0.000000 13 C 2.389297 1.396895 0.000000 14 C 2.911320 2.515900 1.494834 0.000000 15 C 2.495421 2.881638 2.503168 1.517750 0.000000 16 H 2.165809 3.381467 3.778658 3.506440 2.211733 17 H 1.099530 2.172199 3.396669 4.003602 3.466649 18 H 2.171005 1.100314 2.174569 3.489040 3.976037 19 H 3.386558 2.162339 1.101871 2.202813 3.493382 20 H 3.844668 3.395467 2.141747 1.121167 2.201554 21 H 2.954302 3.433953 3.227986 2.169744 1.124513 22 H 3.376961 3.822511 3.280557 2.167882 1.114171 23 H 3.513522 3.021923 2.135669 1.126946 2.162845 16 17 18 19 20 16 H 0.000000 17 H 2.512338 0.000000 18 H 4.301564 2.519568 0.000000 19 H 4.863963 4.307507 2.498311 0.000000 20 H 4.166107 4.942693 4.306189 2.476723 0.000000 21 H 2.607875 3.772673 4.457724 4.178806 2.943355 22 H 2.458917 4.290007 4.921024 4.170675 2.322160 23 H 4.235147 4.536390 3.853693 2.582147 1.792875 21 22 23 21 H 0.000000 22 H 1.806388 0.000000 23 H 2.257747 2.879626 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 0.295156 -0.720800 -1.019267 2 6 0 0.225235 0.693495 -1.003768 3 1 0 -0.081863 -1.387768 -1.798046 4 1 0 -0.240287 1.257498 -1.814882 5 6 0 1.491636 -1.112304 -0.226412 6 8 0 2.030660 -2.171712 0.051080 7 6 0 1.419694 1.164992 -0.247454 8 8 0 1.904476 2.258996 -0.007725 9 8 0 2.116092 0.051463 0.261709 10 6 0 -1.261441 1.316300 0.359978 11 6 0 -0.845304 0.604058 1.491986 12 6 0 -0.853548 -0.784772 1.404554 13 6 0 -1.299043 -1.362678 0.213388 14 6 0 -2.388057 -0.725618 -0.588317 15 6 0 -2.394247 0.786342 -0.456007 16 1 0 -1.111600 2.409650 0.325944 17 1 0 -0.389753 1.113401 2.353386 18 1 0 -0.379377 -1.400416 2.183551 19 1 0 -1.174829 -2.446563 0.058842 20 1 0 -2.299293 -1.057215 -1.655641 21 1 0 -3.356407 1.117401 0.022719 22 1 0 -2.340786 1.256702 -1.464610 23 1 0 -3.376118 -1.126754 -0.223854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608600 0.8628344 0.6560389 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.5380188634 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= 12.653547 Diff= 0.832D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.379766 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.279361 Diff=-0.900D+00 RMSDP= 0.246D-02. It= 4 PL= 0.437D-02 DiagD=F ESCF= -1.421401 Diff=-0.142D+00 RMSDP= 0.303D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.381017 Diff= 0.404D-01 RMSDP= 0.133D-03. It= 6 PL= 0.861D-03 DiagD=F ESCF= -1.381443 Diff=-0.427D-03 RMSDP= 0.140D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= -1.381740 Diff=-0.297D-03 RMSDP= 0.183D-04. It= 8 PL= 0.857D-04 DiagD=F ESCF= -1.381601 Diff= 0.139D-03 RMSDP= 0.127D-04. It= 9 PL= 0.581D-04 DiagD=F ESCF= -1.381604 Diff=-0.273D-05 RMSDP= 0.274D-04. It= 10 PL= 0.876D-05 DiagD=F ESCF= -1.381611 Diff=-0.770D-05 RMSDP= 0.225D-05. It= 11 PL= 0.592D-05 DiagD=F ESCF= -1.381607 Diff= 0.472D-05 RMSDP= 0.164D-05. It= 12 PL= 0.389D-05 DiagD=F ESCF= -1.381607 Diff=-0.442D-07 RMSDP= 0.311D-05. It= 13 PL= 0.112D-05 DiagD=F ESCF= -1.381607 Diff=-0.102D-06 RMSDP= 0.458D-06. It= 14 PL= 0.824D-06 DiagD=F ESCF= -1.381607 Diff= 0.509D-07 RMSDP= 0.344D-06. 3-point extrapolation. It= 15 PL= 0.616D-06 DiagD=F ESCF= -1.381607 Diff=-0.185D-08 RMSDP= 0.874D-06. It= 16 PL= 0.243D-05 DiagD=F ESCF= -1.381607 Diff=-0.888D-09 RMSDP= 0.399D-06. It= 17 PL= 0.689D-06 DiagD=F ESCF= -1.381607 Diff= 0.174D-08 RMSDP= 0.300D-06. It= 18 PL= 0.530D-06 DiagD=F ESCF= -1.381607 Diff=-0.144D-08 RMSDP= 0.860D-06. It= 19 PL= 0.889D-07 DiagD=F ESCF= -1.381607 Diff=-0.687D-08 RMSDP= 0.221D-07. Energy= -0.050774103526 NIter= 20. Dipole moment= -2.359461 -0.093497 -0.693998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011096760 0.006984911 0.016269107 2 6 -0.006157629 0.003509769 0.005284643 3 1 -0.001198910 -0.002864455 -0.003288038 4 1 -0.005338205 0.000677596 -0.003867084 5 6 -0.000551097 -0.000950335 -0.001724698 6 8 -0.000046388 0.000728804 0.000939527 7 6 -0.001600127 -0.003963255 -0.000399722 8 8 -0.000818345 0.001191245 0.000890940 9 8 -0.000194636 -0.000664546 -0.001691320 10 6 -0.001193383 -0.005968806 -0.005882942 11 6 0.009214132 0.004491200 -0.000644347 12 6 -0.009405761 0.006903147 0.002134526 13 6 0.006574890 -0.009338220 -0.009011733 14 6 0.003351032 0.006536946 0.002343912 15 6 -0.001801699 0.000444603 -0.001270393 16 1 0.000808022 -0.000577522 -0.000982995 17 1 -0.000385529 -0.000326215 -0.000567948 18 1 0.000217579 0.000150132 0.000986467 19 1 0.001718566 0.000863345 0.000568234 20 1 -0.002916448 -0.001538343 -0.000631223 21 1 -0.000199845 -0.000102364 0.000038084 22 1 -0.001496643 -0.007117558 0.001119173 23 1 0.000323664 0.000929922 -0.000612172 ------------------------------------------------------------------- Cartesian Forces: Max 0.016269107 RMS 0.004303315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059174764 RMS 0.007488573 Search for a saddle point. Step number 26 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.21624 -0.01001 0.00673 0.00706 0.01023 Eigenvalues --- 0.01221 0.01277 0.01955 0.02642 0.02914 Eigenvalues --- 0.03358 0.03575 0.04318 0.04784 0.04950 Eigenvalues --- 0.05597 0.05817 0.06048 0.07368 0.07789 Eigenvalues --- 0.08454 0.09633 0.10305 0.10329 0.11169 Eigenvalues --- 0.11374 0.11506 0.12152 0.13543 0.14147 Eigenvalues --- 0.16955 0.17236 0.18070 0.22332 0.28189 Eigenvalues --- 0.29451 0.30368 0.30668 0.31611 0.32696 Eigenvalues --- 0.33128 0.33901 0.35408 0.35845 0.36103 Eigenvalues --- 0.36795 0.37496 0.38857 0.41013 0.41489 Eigenvalues --- 0.43020 0.44892 0.48309 0.53987 0.62578 Eigenvalues --- 0.71693 0.76792 0.93087 1.12123 1.19169 Eigenvalues --- 1.21027 1.50020 5.884421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23942 0.02882 0.01360 -0.02710 0.00358 R6 R7 R8 R9 R10 1 0.03945 0.00449 -0.00445 0.00371 0.00203 R11 R12 R13 R14 R15 1 0.21407 0.04391 0.01891 -0.20865 -0.00544 R16 R17 R18 R19 R20 1 0.18853 0.00054 0.03919 0.00893 -0.02349 R21 R22 R23 R24 A1 1 0.00037 -0.00681 -0.00440 -0.03949 -0.01700 A2 A3 A4 A5 A6 1 -0.04200 -0.02173 -0.11780 -0.03230 0.05182 A7 A8 A9 A10 A11 1 -0.21127 -0.01804 0.02243 -0.00431 -0.01061 A12 A13 A14 A15 A16 1 0.01908 -0.00910 0.03017 -0.02489 -0.03956 A17 A18 A19 A20 A21 1 -0.01947 -0.06116 -0.00426 0.06347 -0.03040 A22 A23 A24 A25 A26 1 0.05273 -0.02752 -0.01013 -0.05535 -0.03168 A27 A28 A29 A30 A31 1 -0.05701 -0.01850 0.04393 0.01499 0.02309 A32 A33 A34 A35 A36 1 -0.00123 -0.03835 0.07548 -0.10553 0.03331 A37 A38 A39 D1 D2 1 0.02252 0.01444 -0.15261 0.04607 0.19237 D3 D4 D5 D6 D7 1 -0.13425 0.01205 -0.00017 0.00353 -0.16305 D8 D9 D10 D11 D12 1 -0.15935 0.23877 0.02841 -0.06282 -0.02445 D13 D14 D15 D16 D17 1 0.15197 0.19034 -0.14873 -0.01995 -0.01739 D18 D19 D20 D21 D22 1 0.03014 0.06071 0.19632 0.18810 0.00112 D23 D24 D25 D26 D27 1 -0.00710 -0.20250 -0.13143 -0.13043 -0.00814 D28 D29 D30 D31 D32 1 0.06293 0.06393 0.00687 -0.03157 0.02147 D33 D34 D35 D36 D37 1 -0.01697 -0.21063 0.05216 -0.18009 0.08271 D38 D39 D40 D41 D42 1 0.18869 0.15370 0.16597 -0.06971 -0.10470 D43 D44 D45 D46 D47 1 -0.09243 0.01018 -0.08464 -0.13561 0.06654 D48 D49 D50 D51 D52 1 -0.02828 -0.07926 0.04473 -0.05010 -0.10107 D53 D54 D55 1 -0.03982 0.06308 0.00161 RFO step: Lambda0=3.058126181D-03 Lambda=-1.05230295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.02730971 RMS(Int)= 0.00052312 Iteration 2 RMS(Cart)= 0.00072142 RMS(Int)= 0.00014547 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00014547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67605 0.00768 0.00000 -0.00051 -0.00036 2.67570 R2 2.06447 0.00105 0.00000 0.00338 0.00338 2.06785 R3 2.81148 0.00052 0.00000 0.00629 0.00634 2.81782 R4 2.06380 0.00207 0.00000 -0.00189 -0.00189 2.06191 R5 2.81630 -0.00232 0.00000 -0.00429 -0.00425 2.81204 R6 4.02418 -0.01112 0.00000 0.05897 0.05897 4.08315 R7 2.30662 0.00001 0.00000 -0.00034 -0.00034 2.30629 R8 2.66080 0.00187 0.00000 0.00143 0.00132 2.66212 R9 2.30619 0.00076 0.00000 -0.00036 -0.00036 2.30583 R10 2.66187 0.00085 0.00000 0.00406 0.00393 2.66581 R11 2.64690 0.00681 0.00000 0.00226 0.00228 2.64918 R12 2.82192 0.00137 0.00000 -0.00608 -0.00609 2.81583 R13 2.08644 -0.00060 0.00000 -0.00040 -0.00040 2.08604 R14 2.62975 -0.00402 0.00000 -0.00502 -0.00497 2.62478 R15 2.07781 -0.00001 0.00000 0.00032 0.00032 2.07813 R16 2.63975 0.00770 0.00000 0.00205 0.00208 2.64183 R17 2.07929 0.00012 0.00000 0.00090 0.00090 2.08019 R18 2.82483 0.00153 0.00000 -0.00439 -0.00442 2.82041 R19 2.08223 0.00163 0.00000 0.00152 0.00152 2.08376 R20 2.86813 0.00401 0.00000 0.00904 0.00899 2.87712 R21 2.11870 0.00041 0.00000 0.00191 0.00191 2.12060 R22 2.12962 -0.00047 0.00000 -0.00608 -0.00608 2.12354 R23 2.12502 0.00010 0.00000 0.00313 0.00313 2.12815 R24 2.10548 -0.00110 0.00000 -0.00598 -0.00598 2.09950 A1 2.21492 -0.00063 0.00000 -0.00883 -0.00941 2.20550 A2 1.87202 -0.00320 0.00000 -0.00966 -0.01016 1.86186 A3 2.09068 0.00220 0.00000 -0.00732 -0.00786 2.08282 A4 2.12785 0.00417 0.00000 0.02293 0.02305 2.15090 A5 1.85662 0.00241 0.00000 0.01119 0.01117 1.86779 A6 2.15935 -0.00464 0.00000 -0.02396 -0.02421 2.13514 A7 1.87349 -0.04051 0.00000 0.00804 0.00804 1.88153 A8 2.35278 -0.00015 0.00000 -0.00495 -0.00483 2.34795 A9 1.90066 0.00055 0.00000 0.00246 0.00221 1.90286 A10 2.02941 -0.00038 0.00000 0.00236 0.00248 2.03189 A11 2.34855 0.00088 0.00000 0.00463 0.00476 2.35331 A12 1.90666 -0.00131 0.00000 -0.00695 -0.00721 1.89945 A13 2.02780 0.00044 0.00000 0.00231 0.00243 2.03023 A14 1.88474 0.00173 0.00000 -0.00070 -0.00133 1.88341 A15 2.07891 -0.00038 0.00000 -0.01268 -0.01281 2.06610 A16 2.08075 0.00106 0.00000 0.00797 0.00785 2.08861 A17 2.02366 -0.00064 0.00000 0.01678 0.01672 2.04039 A18 2.04311 0.00201 0.00000 0.00059 0.00042 2.04353 A19 2.11845 -0.00128 0.00000 -0.00790 -0.00816 2.11030 A20 2.11062 -0.00079 0.00000 0.00173 0.00145 2.11207 A21 2.05822 -0.00061 0.00000 0.00068 0.00072 2.05894 A22 2.10757 0.00037 0.00000 0.00338 0.00330 2.11087 A23 2.10560 0.00002 0.00000 -0.00642 -0.00650 2.09910 A24 2.10989 -0.00358 0.00000 -0.00056 -0.00063 2.10926 A25 2.08358 0.00143 0.00000 -0.00536 -0.00541 2.07817 A26 2.01100 0.00170 0.00000 0.01133 0.01136 2.02236 A27 1.96142 0.00411 0.00000 -0.00668 -0.00684 1.95458 A28 1.90375 -0.00117 0.00000 -0.00009 -0.00004 1.90372 A29 1.88977 -0.00021 0.00000 0.02196 0.02200 1.91177 A30 1.95837 -0.00367 0.00000 0.00075 0.00075 1.95912 A31 1.89951 -0.00042 0.00000 -0.00541 -0.00532 1.89418 A32 1.84628 0.00130 0.00000 -0.00981 -0.00987 1.83641 A33 1.98022 -0.00384 0.00000 0.00341 0.00324 1.98346 A34 1.88806 0.00335 0.00000 -0.00342 -0.00341 1.88465 A35 1.88434 -0.00307 0.00000 0.00880 0.00882 1.89317 A36 1.91121 0.00127 0.00000 -0.01340 -0.01335 1.89786 A37 1.91924 -0.00081 0.00000 -0.00042 -0.00043 1.91881 A38 1.87775 0.00350 0.00000 0.00545 0.00542 1.88317 A39 1.76847 -0.05917 0.00000 -0.03655 -0.03655 1.73192 D1 0.00313 0.00244 0.00000 0.05228 0.05243 0.05556 D2 -2.61229 0.00075 0.00000 0.04348 0.04325 -2.56903 D3 2.65798 -0.00055 0.00000 -0.00508 -0.00465 2.65333 D4 0.04256 -0.00224 0.00000 -0.01389 -0.01382 0.02874 D5 -3.10293 0.00096 0.00000 0.04924 0.04910 -3.05383 D6 0.00840 0.00149 0.00000 0.04364 0.04359 0.05199 D7 -0.40690 -0.00257 0.00000 -0.00370 -0.00363 -0.41054 D8 2.70443 -0.00203 0.00000 -0.00930 -0.00915 2.69528 D9 1.43776 -0.01229 0.00000 0.00626 0.00636 1.44412 D10 -2.32173 -0.00752 0.00000 0.03074 0.03063 -2.29110 D11 3.03905 0.00302 0.00000 -0.02070 -0.02082 3.01823 D12 -0.08053 0.00239 0.00000 -0.01991 -0.01987 -0.10040 D13 0.43559 -0.00212 0.00000 -0.04782 -0.04769 0.38790 D14 -2.68399 -0.00275 0.00000 -0.04703 -0.04674 -2.73072 D15 0.12679 -0.02057 0.00000 -0.00019 -0.00019 0.12660 D16 -0.05909 0.00000 0.00000 -0.05590 -0.05603 -0.11513 D17 3.05855 0.00042 0.00000 -0.06048 -0.06057 2.99798 D18 0.08620 -0.00146 0.00000 0.04691 0.04680 0.13300 D19 -3.03791 -0.00197 0.00000 0.04748 0.04749 -2.99042 D20 0.66056 0.00184 0.00000 0.01024 0.01012 0.67068 D21 -2.63845 0.00136 0.00000 -0.02924 -0.02917 -2.66763 D22 -2.96469 0.00175 0.00000 0.04213 0.04199 -2.92270 D23 0.01948 0.00127 0.00000 0.00266 0.00270 0.02218 D24 -0.66436 -0.00176 0.00000 -0.03438 -0.03437 -0.69873 D25 1.45981 -0.00027 0.00000 -0.05163 -0.05161 1.40820 D26 -2.79610 0.00398 0.00000 -0.04238 -0.04237 -2.83847 D27 2.94551 -0.00213 0.00000 -0.06322 -0.06326 2.88225 D28 -1.21350 -0.00064 0.00000 -0.08047 -0.08051 -1.29401 D29 0.81377 0.00361 0.00000 -0.07122 -0.07127 0.74250 D30 -0.02257 0.00194 0.00000 0.01012 0.01010 -0.01247 D31 2.95557 0.00048 0.00000 -0.00673 -0.00674 2.94883 D32 -3.00749 0.00247 0.00000 0.05033 0.05035 -2.95713 D33 -0.02935 0.00102 0.00000 0.03348 0.03351 0.00416 D34 -0.59545 -0.00193 0.00000 -0.01216 -0.01208 -0.60753 D35 2.98172 -0.00119 0.00000 -0.02911 -0.02897 2.95275 D36 2.70940 -0.00051 0.00000 0.00371 0.00369 2.71309 D37 0.00339 0.00023 0.00000 -0.01324 -0.01320 -0.00982 D38 0.53996 0.00107 0.00000 -0.01339 -0.01335 0.52661 D39 2.72323 -0.00163 0.00000 -0.01723 -0.01725 2.70598 D40 -1.55866 -0.00082 0.00000 -0.01717 -0.01714 -1.57581 D41 -3.02015 0.00037 0.00000 -0.00090 -0.00082 -3.02097 D42 -0.83688 -0.00234 0.00000 -0.00475 -0.00472 -0.84160 D43 1.16441 -0.00152 0.00000 -0.00469 -0.00461 1.15980 D44 0.07218 0.00059 0.00000 0.03437 0.03438 0.10657 D45 -2.03901 -0.00203 0.00000 0.04608 0.04609 -1.99292 D46 2.18441 -0.00658 0.00000 0.04773 0.04771 2.23211 D47 -2.08083 0.00181 0.00000 0.03899 0.03904 -2.04180 D48 2.09115 -0.00081 0.00000 0.05071 0.05074 2.14190 D49 0.03139 -0.00536 0.00000 0.05235 0.05236 0.08375 D50 2.16516 0.00263 0.00000 0.05401 0.05401 2.21918 D51 0.05397 0.00001 0.00000 0.06572 0.06572 0.11969 D52 -2.00580 -0.00454 0.00000 0.06737 0.06734 -1.93846 D53 0.69045 -0.00801 0.00000 0.01663 0.01656 0.70701 D54 -1.47839 -0.00069 0.00000 0.00686 0.00691 -1.47148 D55 2.72444 -0.00384 0.00000 0.02001 0.02004 2.74448 Item Value Threshold Converged? Maximum Force 0.059175 0.000450 NO RMS Force 0.007489 0.000300 NO Maximum Displacement 0.109296 0.001800 NO RMS Displacement 0.027436 0.001200 NO Predicted change in Energy=-1.043341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808886 1.092823 -0.271272 2 6 0 -0.598406 0.941208 -0.234365 3 1 0 1.549297 0.287782 -0.238042 4 1 0 -1.093021 -0.024172 -0.116347 5 6 0 1.087050 2.307896 -1.089607 6 8 0 2.100513 2.847558 -1.503272 7 6 0 -1.176139 2.035790 -1.060479 8 8 0 -2.296197 2.316569 -1.454821 9 8 0 -0.135582 2.897171 -1.467042 10 6 0 -1.360108 1.584760 1.623302 11 6 0 -0.761660 2.850573 1.692990 12 6 0 0.626443 2.893395 1.717190 13 6 0 1.320465 1.680236 1.686056 14 6 0 0.775401 0.468960 2.366694 15 6 0 -0.746827 0.467918 2.395873 16 1 0 -2.436591 1.501209 1.393594 17 1 0 -1.354188 3.764655 1.542314 18 1 0 1.165700 3.844572 1.589895 19 1 0 2.410998 1.690885 1.523205 20 1 0 1.191520 -0.448232 1.871839 21 1 0 -1.088250 0.556400 3.465385 22 1 0 -1.132863 -0.492645 1.992590 23 1 0 1.152866 0.430439 3.424429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415917 0.000000 3 H 1.094259 2.244907 0.000000 4 H 2.211092 1.091114 2.663450 0.000000 5 C 1.491125 2.332389 2.240468 3.337437 0.000000 6 O 2.503042 3.539556 2.908109 4.513208 1.220434 7 C 2.335030 1.488069 3.340649 2.267540 2.279675 8 O 3.541170 2.502723 4.514903 2.952662 3.402913 9 O 2.361686 2.357857 3.340385 3.357873 1.408733 10 C 2.921635 2.108383 3.689362 2.384613 3.724431 11 C 3.068326 2.717909 3.954403 3.412867 3.384535 12 C 2.688741 3.019911 3.385825 3.851054 2.903977 13 C 2.106632 2.813583 2.386094 3.461008 2.855302 14 C 2.710939 2.979241 2.723305 3.146375 3.927446 15 C 3.150303 2.676600 3.498877 2.583264 4.347091 16 H 3.670379 2.518487 4.474589 2.532171 4.385554 17 H 3.886730 3.420475 4.867087 4.144222 3.874119 18 H 3.341164 3.856101 4.017369 4.793773 3.089869 19 H 2.478827 3.564769 2.411061 4.231748 2.993380 20 H 2.667243 3.093619 2.263033 3.058078 4.046891 21 H 4.224864 3.751823 4.554577 3.628483 5.342997 22 H 3.377746 2.702019 3.574740 2.160711 4.719214 23 H 3.770315 4.088352 3.686625 4.217556 4.889346 6 7 8 9 10 6 O 0.000000 7 C 3.404626 0.000000 8 O 4.428922 1.220193 0.000000 9 O 2.236938 1.410685 2.237299 0.000000 10 C 4.831772 2.727628 3.299492 3.573810 0.000000 11 C 4.290470 2.901251 3.542412 3.221793 1.401884 12 C 3.542084 3.420561 4.351575 3.274146 2.380699 13 C 3.484670 3.728660 4.832212 3.680086 2.683007 14 C 4.731837 4.243699 5.239499 4.628567 2.521516 15 C 5.382691 3.819542 4.543776 4.604021 1.490073 16 H 5.548856 2.810159 2.966141 3.927671 1.103885 17 H 4.695915 3.129730 3.459357 3.360618 2.181406 18 H 3.381655 3.972453 4.856935 3.454818 3.389332 19 H 3.254820 4.434178 5.605158 4.108743 3.773926 20 H 4.804152 4.513831 5.556524 4.909282 3.271947 21 H 6.332863 4.762328 5.363372 5.542168 2.127134 22 H 5.816590 3.964352 4.596702 4.945147 2.122175 23 H 5.569805 5.302436 6.265828 5.627731 3.300236 11 12 13 14 15 11 C 0.000000 12 C 1.388974 0.000000 13 C 2.388510 1.397996 0.000000 14 C 2.913505 2.514345 1.492498 0.000000 15 C 2.484212 2.868697 2.499450 1.522508 0.000000 16 H 2.171593 3.380100 3.772672 3.511318 2.219810 17 H 1.099699 2.170846 3.394000 4.009533 3.459180 18 H 2.171032 1.100790 2.171992 3.485757 3.963477 19 H 3.382227 2.160625 1.102676 2.209015 3.497007 20 H 3.837840 3.392596 2.140448 1.122176 2.207064 21 H 2.917409 3.384952 3.198581 2.165170 1.126168 22 H 3.377078 3.825738 3.291533 2.169357 1.111009 23 H 3.538409 3.042687 2.147562 1.123729 2.160595 16 17 18 19 20 16 H 0.000000 17 H 2.513344 0.000000 18 H 4.301905 2.521604 0.000000 19 H 4.853029 4.298548 2.488691 0.000000 20 H 4.146352 4.933319 4.302130 2.486864 0.000000 21 H 2.646319 3.749910 4.405659 4.159790 2.957368 22 H 2.456411 4.286762 4.925140 4.188922 2.327941 23 H 4.260874 4.576535 3.875821 2.605047 1.784403 21 22 23 21 H 0.000000 22 H 1.808759 0.000000 23 H 2.245027 2.850755 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 0.307526 -0.746983 -1.006288 2 6 0 0.213577 0.665814 -1.006592 3 1 0 -0.022471 -1.419363 -1.804040 4 1 0 -0.257667 1.233675 -1.810329 5 6 0 1.521189 -1.094958 -0.212948 6 8 0 2.108737 -2.134067 0.041021 7 6 0 1.387570 1.180482 -0.250809 8 8 0 1.855817 2.286926 -0.037745 9 8 0 2.088794 0.087668 0.300618 10 6 0 -1.270758 1.305598 0.347182 11 6 0 -0.861148 0.602945 1.489012 12 6 0 -0.864570 -0.783956 1.413248 13 6 0 -1.287451 -1.374276 0.218640 14 6 0 -2.372552 -0.755900 -0.598501 15 6 0 -2.403326 0.759257 -0.452267 16 1 0 -1.091251 2.392776 0.280966 17 1 0 -0.381147 1.123235 2.330580 18 1 0 -0.389929 -1.394782 2.196413 19 1 0 -1.130038 -2.455521 0.070229 20 1 0 -2.255322 -1.077331 -1.667247 21 1 0 -3.363062 1.054081 0.057867 22 1 0 -2.388988 1.237074 -1.455176 23 1 0 -3.367251 -1.166206 -0.274477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617006 0.8618765 0.6561094 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.6401680147 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= 12.630309 Diff= 0.829D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.382566 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= -1.277571 Diff=-0.895D+00 RMSDP= 0.243D-02. It= 4 PL= 0.448D-02 DiagD=F ESCF= -1.417673 Diff=-0.140D+00 RMSDP= 0.295D-03. It= 5 PL= 0.175D-02 DiagD=F ESCF= -1.377793 Diff= 0.399D-01 RMSDP= 0.126D-03. It= 6 PL= 0.920D-03 DiagD=F ESCF= -1.378190 Diff=-0.397D-03 RMSDP= 0.127D-03. It= 7 PL= 0.148D-03 DiagD=F ESCF= -1.378446 Diff=-0.256D-03 RMSDP= 0.143D-04. It= 8 PL= 0.102D-03 DiagD=F ESCF= -1.378325 Diff= 0.121D-03 RMSDP= 0.979D-05. It= 9 PL= 0.641D-04 DiagD=F ESCF= -1.378327 Diff=-0.169D-05 RMSDP= 0.197D-04. It= 10 PL= 0.107D-04 DiagD=F ESCF= -1.378331 Diff=-0.418D-05 RMSDP= 0.199D-05. It= 11 PL= 0.563D-05 DiagD=F ESCF= -1.378329 Diff= 0.242D-05 RMSDP= 0.147D-05. It= 12 PL= 0.456D-05 DiagD=F ESCF= -1.378329 Diff=-0.354D-07 RMSDP= 0.305D-05. It= 13 PL= 0.789D-06 DiagD=F ESCF= -1.378329 Diff=-0.958D-07 RMSDP= 0.337D-06. It= 14 PL= 0.709D-06 DiagD=F ESCF= -1.378329 Diff= 0.539D-07 RMSDP= 0.251D-06. 3-point extrapolation. It= 15 PL= 0.500D-06 DiagD=F ESCF= -1.378329 Diff=-0.101D-08 RMSDP= 0.593D-06. It= 16 PL= 0.193D-05 DiagD=F ESCF= -1.378329 Diff=-0.640D-09 RMSDP= 0.297D-06. It= 17 PL= 0.601D-06 DiagD=F ESCF= -1.378329 Diff= 0.116D-08 RMSDP= 0.223D-06. It= 18 PL= 0.447D-06 DiagD=F ESCF= -1.378329 Diff=-0.859D-09 RMSDP= 0.613D-06. It= 19 PL= 0.435D-07 DiagD=F ESCF= -1.378329 Diff=-0.350D-08 RMSDP= 0.225D-07. Energy= -0.050653639019 NIter= 20. Dipole moment= -2.342208 -0.137320 -0.693240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010044503 0.007647183 0.014017155 2 6 -0.011939840 0.002117029 0.006863298 3 1 -0.001467721 -0.001294653 -0.001281335 4 1 -0.003283079 -0.001472896 -0.003856625 5 6 -0.000804095 -0.000700819 0.000477132 6 8 -0.000343053 0.001244103 0.001312823 7 6 0.002102691 -0.001663223 -0.000628502 8 8 -0.000795547 0.001443293 0.001159758 9 8 0.000021875 -0.002011301 -0.003615735 10 6 0.000788503 -0.006062931 -0.008715646 11 6 0.007254048 0.005733012 -0.003470587 12 6 -0.008218802 0.008093528 0.001408959 13 6 0.009144416 -0.010159008 -0.012183494 14 6 0.000135485 0.004149961 0.000401315 15 6 0.000717758 -0.000240316 0.002670102 16 1 0.000549646 -0.000217676 0.001155999 17 1 -0.000233139 0.000264467 0.001090937 18 1 -0.000279483 0.000254493 0.001417604 19 1 0.001576484 0.000446344 0.002293889 20 1 -0.003372149 -0.001129033 -0.001028808 21 1 -0.000750585 -0.000700892 -0.000653029 22 1 -0.002194903 -0.008182788 0.000412476 23 1 0.001346988 0.002442125 0.000752315 ------------------------------------------------------------------- Cartesian Forces: Max 0.014017155 RMS 0.004555086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070112209 RMS 0.009304258 Search for a saddle point. Step number 27 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.20781 -0.00022 0.00511 0.00812 0.01165 Eigenvalues --- 0.01201 0.01265 0.01837 0.02668 0.02958 Eigenvalues --- 0.03364 0.03645 0.04322 0.04779 0.05081 Eigenvalues --- 0.05673 0.05746 0.06075 0.06967 0.07692 Eigenvalues --- 0.08278 0.09232 0.10302 0.10353 0.11156 Eigenvalues --- 0.11304 0.11500 0.12120 0.13504 0.15118 Eigenvalues --- 0.16927 0.17246 0.18203 0.22380 0.28483 Eigenvalues --- 0.29460 0.30512 0.30668 0.31631 0.32778 Eigenvalues --- 0.33117 0.33932 0.35420 0.35879 0.36185 Eigenvalues --- 0.36793 0.37646 0.38881 0.40967 0.41544 Eigenvalues --- 0.43045 0.44906 0.48360 0.54086 0.62481 Eigenvalues --- 0.71747 0.76573 0.92861 1.12592 1.19166 Eigenvalues --- 1.21052 1.50221 5.913651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24124 0.02494 0.01144 -0.02100 0.00896 R6 R7 R8 R9 R10 1 0.08975 0.00477 -0.01028 0.00386 -0.00022 R11 R12 R13 R14 R15 1 0.21470 0.04585 0.01753 -0.20307 -0.00494 R16 R17 R18 R19 R20 1 0.19232 -0.00019 0.04186 0.00656 -0.02959 R21 R22 R23 R24 A1 1 0.00004 -0.00217 -0.00561 -0.03382 -0.02279 A2 A3 A4 A5 A6 1 -0.03574 -0.03464 -0.10952 -0.04407 0.06806 A7 A8 A9 A10 A11 1 -0.21538 -0.01820 0.02252 -0.00441 -0.01364 A12 A13 A14 A15 A16 1 0.02487 -0.01201 0.02619 -0.03033 -0.03731 A17 A18 A19 A20 A21 1 -0.01390 -0.06466 0.00016 0.06197 -0.02940 A22 A23 A24 A25 A26 1 0.04958 -0.02583 -0.01871 -0.04585 -0.03047 A27 A28 A29 A30 A31 1 -0.05112 -0.01795 0.03890 0.00446 0.02525 A32 A33 A34 A35 A36 1 0.00598 -0.04298 0.06929 -0.09884 0.03500 A37 A38 A39 D1 D2 1 0.02427 0.01710 -0.16967 0.06274 0.19346 D3 D4 D5 D6 D7 1 -0.12244 0.00828 0.02044 0.01721 -0.14474 D8 D9 D10 D11 D12 1 -0.14797 0.22431 0.03099 -0.07717 -0.03154 D13 D14 D15 D16 D17 1 0.11625 0.16188 -0.15696 -0.04000 -0.04301 D18 D19 D20 D21 D22 1 0.04732 0.08356 0.20216 0.19483 0.00171 D23 D24 D25 D26 D27 1 -0.00563 -0.21967 -0.15418 -0.14929 -0.01883 D28 D29 D30 D31 D32 1 0.04665 0.05154 0.01201 -0.02629 0.02676 D33 D34 D35 D36 D37 1 -0.01154 -0.21690 0.04833 -0.18698 0.07825 D38 D39 D40 D41 D42 1 0.18413 0.14078 0.15919 -0.07669 -0.12004 D43 D44 D45 D46 D47 1 -0.10162 0.02221 -0.06257 -0.11790 0.08089 D48 D49 D50 D51 D52 1 -0.00390 -0.05923 0.05546 -0.02933 -0.08466 D53 D54 D55 1 -0.03549 0.06893 0.00307 RFO step: Lambda0=4.362297044D-03 Lambda=-4.95447548D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.02930977 RMS(Int)= 0.00069539 Iteration 2 RMS(Cart)= 0.00159531 RMS(Int)= 0.00023567 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00023567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67570 0.00746 0.00000 -0.00760 -0.00734 2.66835 R2 2.06785 -0.00008 0.00000 -0.00248 -0.00248 2.06537 R3 2.81782 -0.00040 0.00000 -0.00358 -0.00344 2.81438 R4 2.06191 0.00258 0.00000 -0.00591 -0.00591 2.05600 R5 2.81204 -0.00103 0.00000 -0.00129 -0.00128 2.81076 R6 4.08315 -0.01307 0.00000 0.07310 0.07310 4.15625 R7 2.30629 -0.00018 0.00000 0.00031 0.00031 2.30660 R8 2.66212 0.00037 0.00000 0.00164 0.00148 2.66360 R9 2.30583 0.00069 0.00000 0.00047 0.00047 2.30630 R10 2.66581 -0.00001 0.00000 -0.00116 -0.00142 2.66439 R11 2.64918 0.00815 0.00000 -0.00479 -0.00488 2.64429 R12 2.81583 0.00328 0.00000 0.00749 0.00738 2.82321 R13 2.08604 -0.00076 0.00000 -0.00104 -0.00104 2.08500 R14 2.62478 -0.00215 0.00000 0.00520 0.00516 2.62994 R15 2.07813 0.00020 0.00000 0.00063 0.00063 2.07876 R16 2.64183 0.00968 0.00000 -0.00444 -0.00438 2.63745 R17 2.08019 -0.00008 0.00000 -0.00052 -0.00052 2.07967 R18 2.82041 0.00280 0.00000 -0.00081 -0.00068 2.81973 R19 2.08376 0.00122 0.00000 -0.00039 -0.00039 2.08337 R20 2.87712 0.00263 0.00000 0.00336 0.00339 2.88052 R21 2.12060 0.00013 0.00000 0.00207 0.00207 2.12268 R22 2.12354 0.00108 0.00000 -0.00245 -0.00245 2.12109 R23 2.12815 -0.00045 0.00000 -0.00006 -0.00006 2.12808 R24 2.09950 0.00010 0.00000 0.00715 0.00715 2.10665 A1 2.20550 -0.00087 0.00000 0.00409 0.00345 2.20895 A2 1.86186 -0.00149 0.00000 0.00045 -0.00020 1.86166 A3 2.08282 0.00158 0.00000 0.02396 0.02371 2.10653 A4 2.15090 0.00536 0.00000 0.02405 0.02423 2.17513 A5 1.86779 -0.00015 0.00000 0.00515 0.00472 1.87251 A6 2.13514 -0.00259 0.00000 -0.01362 -0.01388 2.12126 A7 1.88153 -0.05074 0.00000 0.00179 0.00179 1.88332 A8 2.34795 0.00031 0.00000 0.00214 0.00240 2.35035 A9 1.90286 0.00047 0.00000 0.00248 0.00188 1.90474 A10 2.03189 -0.00077 0.00000 -0.00427 -0.00400 2.02789 A11 2.35331 0.00029 0.00000 0.00098 0.00136 2.35466 A12 1.89945 0.00013 0.00000 0.00039 -0.00040 1.89905 A13 2.03023 -0.00042 0.00000 -0.00119 -0.00082 2.02941 A14 1.88341 0.00140 0.00000 0.00346 0.00204 1.88544 A15 2.06610 0.00080 0.00000 0.01766 0.01744 2.08354 A16 2.08861 0.00112 0.00000 -0.00187 -0.00181 2.08680 A17 2.04039 -0.00212 0.00000 -0.01234 -0.01220 2.02819 A18 2.04353 0.00107 0.00000 0.00843 0.00823 2.05176 A19 2.11030 -0.00007 0.00000 -0.00494 -0.00488 2.10542 A20 2.11207 -0.00092 0.00000 -0.00230 -0.00217 2.10990 A21 2.05894 -0.00090 0.00000 0.00049 0.00045 2.05939 A22 2.11087 0.00009 0.00000 -0.00348 -0.00347 2.10740 A23 2.09910 0.00066 0.00000 0.00412 0.00415 2.10325 A24 2.10926 -0.00419 0.00000 0.00141 0.00115 2.11040 A25 2.07817 0.00250 0.00000 0.00846 0.00822 2.08639 A26 2.02236 0.00100 0.00000 0.00453 0.00429 2.02665 A27 1.95458 0.00576 0.00000 0.01714 0.01708 1.97166 A28 1.90372 -0.00208 0.00000 -0.00520 -0.00522 1.89849 A29 1.91177 -0.00127 0.00000 -0.02105 -0.02120 1.89057 A30 1.95912 -0.00416 0.00000 -0.03945 -0.03938 1.91974 A31 1.89418 -0.00048 0.00000 0.01529 0.01549 1.90968 A32 1.83641 0.00199 0.00000 0.03416 0.03438 1.87079 A33 1.98346 -0.00526 0.00000 -0.00976 -0.01009 1.97337 A34 1.88465 0.00335 0.00000 -0.00652 -0.00644 1.87821 A35 1.89317 -0.00121 0.00000 0.00828 0.00832 1.90149 A36 1.89786 0.00276 0.00000 0.00479 0.00488 1.90274 A37 1.91881 -0.00357 0.00000 0.02226 0.02229 1.94111 A38 1.88317 0.00457 0.00000 -0.02050 -0.02055 1.86262 A39 1.73192 -0.07011 0.00000 -0.00847 -0.00847 1.72345 D1 0.05556 0.00234 0.00000 -0.04229 -0.04189 0.01367 D2 -2.56903 -0.00132 0.00000 -0.06537 -0.06530 -2.63434 D3 2.65333 0.00137 0.00000 0.01827 0.01857 2.67190 D4 0.02874 -0.00230 0.00000 -0.00482 -0.00484 0.02390 D5 -3.05383 0.00007 0.00000 -0.05868 -0.05884 -3.11266 D6 0.05199 0.00071 0.00000 -0.04594 -0.04597 0.00602 D7 -0.41054 -0.00164 0.00000 -0.00988 -0.00958 -0.42012 D8 2.69528 -0.00100 0.00000 0.00286 0.00328 2.69856 D9 1.44412 -0.01879 0.00000 -0.05013 -0.05003 1.39409 D10 -2.29110 -0.01336 0.00000 -0.01584 -0.01594 -2.30704 D11 3.01823 0.00362 0.00000 0.06435 0.06426 3.08248 D12 -0.10040 0.00320 0.00000 0.05402 0.05408 -0.04632 D13 0.38790 -0.00289 0.00000 0.02789 0.02811 0.41601 D14 -2.73072 -0.00331 0.00000 0.01756 0.01793 -2.71279 D15 0.12660 -0.03282 0.00000 0.05053 0.05053 0.17713 D16 -0.11513 0.00117 0.00000 0.07991 0.08002 -0.03511 D17 2.99798 0.00170 0.00000 0.09017 0.09033 3.08832 D18 0.13300 -0.00261 0.00000 -0.08314 -0.08308 0.04992 D19 -2.99042 -0.00295 0.00000 -0.09134 -0.09115 -3.08157 D20 0.67068 0.00244 0.00000 -0.03116 -0.03140 0.63928 D21 -2.66763 0.00284 0.00000 -0.02465 -0.02485 -2.69248 D22 -2.92270 0.00143 0.00000 -0.02594 -0.02604 -2.94874 D23 0.02218 0.00183 0.00000 -0.01943 -0.01950 0.00268 D24 -0.69873 -0.00239 0.00000 0.04696 0.04688 -0.65185 D25 1.40820 0.00010 0.00000 0.04221 0.04223 1.45043 D26 -2.83847 0.00665 0.00000 0.01891 0.01893 -2.81954 D27 2.88225 -0.00221 0.00000 0.03946 0.03935 2.92159 D28 -1.29401 0.00027 0.00000 0.03471 0.03470 -1.25931 D29 0.74250 0.00682 0.00000 0.01141 0.01140 0.75391 D30 -0.01247 0.00221 0.00000 0.00188 0.00175 -0.01072 D31 2.94883 0.00136 0.00000 0.00939 0.00935 2.95818 D32 -2.95713 0.00171 0.00000 -0.00432 -0.00449 -2.96163 D33 0.00416 0.00086 0.00000 0.00319 0.00311 0.00728 D34 -0.60753 -0.00183 0.00000 0.02430 0.02438 -0.58315 D35 2.95275 -0.00024 0.00000 -0.01587 -0.01582 2.93693 D36 2.71309 -0.00093 0.00000 0.01765 0.01761 2.73070 D37 -0.00982 0.00066 0.00000 -0.02251 -0.02259 -0.03241 D38 0.52661 0.00116 0.00000 -0.00897 -0.00894 0.51767 D39 2.70598 -0.00166 0.00000 -0.05152 -0.05147 2.65451 D40 -1.57581 -0.00112 0.00000 -0.02509 -0.02496 -1.60077 D41 -3.02097 0.00002 0.00000 0.03091 0.03089 -2.99008 D42 -0.84160 -0.00280 0.00000 -0.01164 -0.01165 -0.85325 D43 1.15980 -0.00226 0.00000 0.01479 0.01486 1.17466 D44 0.10657 0.00044 0.00000 -0.02490 -0.02491 0.08166 D45 -1.99292 -0.00235 0.00000 -0.01366 -0.01366 -2.00658 D46 2.23211 -0.00745 0.00000 -0.00451 -0.00459 2.22752 D47 -2.04180 0.00194 0.00000 -0.00141 -0.00145 -2.04325 D48 2.14190 -0.00084 0.00000 0.00982 0.00980 2.15169 D49 0.08375 -0.00594 0.00000 0.01897 0.01886 0.10261 D50 2.21918 0.00218 0.00000 -0.03007 -0.02992 2.18926 D51 0.11969 -0.00061 0.00000 -0.01884 -0.01867 0.10102 D52 -1.93846 -0.00571 0.00000 -0.00969 -0.00960 -1.94806 D53 0.70701 -0.00902 0.00000 -0.02369 -0.02369 0.68332 D54 -1.47148 0.00074 0.00000 -0.03173 -0.03182 -1.50330 D55 2.74448 -0.00326 0.00000 -0.03800 -0.03790 2.70658 Item Value Threshold Converged? Maximum Force 0.070112 0.000450 NO RMS Force 0.009304 0.000300 NO Maximum Displacement 0.108975 0.001800 NO RMS Displacement 0.029161 0.001200 NO Predicted change in Energy=-4.436328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795214 1.079969 -0.291775 2 6 0 -0.609660 0.940761 -0.263821 3 1 0 1.530915 0.275800 -0.210643 4 1 0 -1.134967 -0.004385 -0.143539 5 6 0 1.087649 2.299744 -1.094684 6 8 0 2.107304 2.865085 -1.456008 7 6 0 -1.179960 2.050255 -1.073830 8 8 0 -2.304337 2.374236 -1.420664 9 8 0 -0.126634 2.872034 -1.524493 10 6 0 -1.352970 1.574253 1.634120 11 6 0 -0.756690 2.839432 1.676678 12 6 0 0.633526 2.895244 1.708799 13 6 0 1.337691 1.690224 1.709694 14 6 0 0.786297 0.480554 2.387289 15 6 0 -0.737614 0.447914 2.398760 16 1 0 -2.432708 1.488093 1.424149 17 1 0 -1.354493 3.746839 1.505447 18 1 0 1.161581 3.850780 1.570070 19 1 0 2.426908 1.697012 1.539397 20 1 0 1.186198 -0.435137 1.874133 21 1 0 -1.098259 0.521412 3.463049 22 1 0 -1.123540 -0.516974 1.995257 23 1 0 1.167854 0.462603 3.442725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412031 0.000000 3 H 1.092945 2.242111 0.000000 4 H 2.218873 1.087987 2.681406 0.000000 5 C 1.489305 2.327665 2.252635 3.339717 0.000000 6 O 2.502729 3.536414 2.930453 4.524240 1.220599 7 C 2.335461 1.487392 3.353003 2.255884 2.281388 8 O 3.543548 2.503012 4.536160 2.942161 3.408428 9 O 2.362391 2.356359 3.348747 3.346275 1.409516 10 C 2.927129 2.134479 3.661410 2.387403 3.732201 11 C 3.062502 2.718842 3.920118 3.397584 3.372431 12 C 2.706227 3.042491 3.369133 3.868666 2.901787 13 C 2.161613 2.872043 2.392828 3.524232 2.880723 14 C 2.745317 3.031314 2.710282 3.214267 3.940101 15 C 3.160385 2.710831 3.461912 2.612613 4.354883 16 H 3.678375 2.544075 4.455615 2.523740 4.404112 17 H 3.868261 3.399876 4.828940 4.103538 3.849522 18 H 3.358286 3.868936 4.010964 4.803424 3.084168 19 H 2.529103 3.611683 2.425961 4.291151 3.015839 20 H 2.671998 3.112723 2.229473 3.105536 4.037716 21 H 4.242161 3.782081 4.524256 3.644898 5.358505 22 H 3.385612 2.737243 3.541274 2.199393 4.729798 23 H 3.803485 4.138439 3.676113 4.287465 4.895876 6 7 8 9 10 6 O 0.000000 7 C 3.408242 0.000000 8 O 4.439004 1.220443 0.000000 9 O 2.234998 1.409934 2.236286 0.000000 10 C 4.815457 2.754906 3.297995 3.628356 0.000000 11 C 4.244624 2.892620 3.493586 3.262748 1.399299 12 C 3.491265 3.427210 4.323891 3.321530 2.386789 13 C 3.463274 3.770438 4.850915 3.741776 2.694220 14 C 4.711897 4.278957 5.257238 4.674896 2.517917 15 C 5.366144 3.849941 4.555582 4.652050 1.493980 16 H 5.550055 2.850492 2.982396 3.990959 1.103334 17 H 4.640231 3.092172 3.368734 3.384295 2.176393 18 H 3.320111 3.964205 4.810121 3.491957 3.392587 19 H 3.230943 4.468024 5.621856 4.157965 3.783057 20 H 4.778047 4.523977 5.561663 4.920525 3.246941 21 H 6.321831 4.788247 5.360805 5.598665 2.125637 22 H 5.812736 4.001643 4.628379 4.986766 2.134546 23 H 5.536431 5.332180 6.273994 5.670477 3.295660 11 12 13 14 15 11 C 0.000000 12 C 1.391707 0.000000 13 C 2.389184 1.395680 0.000000 14 C 2.906902 2.512850 1.492137 0.000000 15 C 2.498224 2.888857 2.514963 1.524304 0.000000 16 H 2.167700 3.385689 3.786595 3.507815 2.214764 17 H 1.100035 2.172277 3.394000 4.003654 3.472960 18 H 2.171164 1.100516 2.172213 3.488138 3.984114 19 H 3.385153 2.163486 1.102470 2.211401 3.508981 20 H 3.812689 3.379973 2.137089 1.123272 2.180841 21 H 2.946355 3.422214 3.220905 2.170364 1.126134 22 H 3.391391 3.848711 3.318273 2.190030 1.114793 23 H 3.531587 3.034757 2.130563 1.122432 2.172761 16 17 18 19 20 16 H 0.000000 17 H 2.504214 0.000000 18 H 4.303777 2.519049 0.000000 19 H 4.865469 4.301388 2.498141 0.000000 20 H 4.122836 4.907134 4.296759 2.489471 0.000000 21 H 2.621515 3.781698 4.446902 4.184408 2.942513 22 H 2.461783 4.298064 4.947710 4.208946 2.314360 23 H 4.253272 4.571815 3.871256 2.594540 1.807417 21 22 23 21 H 0.000000 22 H 1.798137 0.000000 23 H 2.266967 2.881878 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 0.307779 -0.731627 -1.028876 2 6 0 0.243030 0.678885 -1.019147 3 1 0 -0.077457 -1.395731 -1.806749 4 1 0 -0.219381 1.281901 -1.797776 5 6 0 1.508202 -1.109578 -0.232530 6 8 0 2.046009 -2.165446 0.060330 7 6 0 1.416830 1.169921 -0.248813 8 8 0 1.871026 2.269939 0.021644 9 8 0 2.133675 0.060277 0.243870 10 6 0 -1.269111 1.315486 0.346200 11 6 0 -0.837648 0.609589 1.474733 12 6 0 -0.859823 -0.780527 1.412022 13 6 0 -1.321451 -1.376019 0.237197 14 6 0 -2.399489 -0.737908 -0.573433 15 6 0 -2.407668 0.782209 -0.460818 16 1 0 -1.096636 2.403583 0.285855 17 1 0 -0.331397 1.129591 2.301404 18 1 0 -0.376437 -1.386724 2.193046 19 1 0 -1.171691 -2.456971 0.080500 20 1 0 -2.273022 -1.042796 -1.647113 21 1 0 -3.362303 1.107975 0.039905 22 1 0 -2.393702 1.261407 -1.467266 23 1 0 -3.387558 -1.142991 -0.227773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583746 0.8582550 0.6523006 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 422.8356476642 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= 12.696716 Diff= 0.836D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -0.365238 Diff=-0.131D+02 RMSDP= 0.525D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.272537 Diff=-0.907D+00 RMSDP= 0.255D-02. It= 4 PL= 0.377D-02 DiagD=F ESCF= -1.420784 Diff=-0.148D+00 RMSDP= 0.429D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -1.380622 Diff= 0.402D-01 RMSDP= 0.263D-03. It= 6 PL= 0.909D-03 DiagD=F ESCF= -1.381874 Diff=-0.125D-02 RMSDP= 0.377D-03. It= 7 PL= 0.296D-03 DiagD=F ESCF= -1.383557 Diff=-0.168D-02 RMSDP= 0.876D-04. It= 8 PL= 0.170D-03 DiagD=F ESCF= -1.382963 Diff= 0.595D-03 RMSDP= 0.662D-04. 3-point extrapolation. It= 9 PL= 0.131D-03 DiagD=F ESCF= -1.383032 Diff=-0.696D-04 RMSDP= 0.176D-03. It= 10 PL= 0.524D-03 DiagD=F ESCF= -1.383061 Diff=-0.287D-04 RMSDP= 0.759D-04. It= 11 PL= 0.145D-03 DiagD=F ESCF= -1.383003 Diff= 0.578D-04 RMSDP= 0.573D-04. It= 12 PL= 0.104D-03 DiagD=F ESCF= -1.383055 Diff=-0.522D-04 RMSDP= 0.172D-03. It= 13 PL= 0.102D-04 DiagD=F ESCF= -1.383326 Diff=-0.271D-03 RMSDP= 0.183D-05. It= 14 PL= 0.102D-04 DiagD=F ESCF= -1.383125 Diff= 0.201D-03 RMSDP= 0.130D-05. It= 15 PL= 0.430D-05 DiagD=F ESCF= -1.383125 Diff=-0.261D-07 RMSDP= 0.126D-05. It= 16 PL= 0.160D-05 DiagD=F ESCF= -1.383125 Diff=-0.207D-07 RMSDP= 0.459D-06. It= 17 PL= 0.118D-05 DiagD=F ESCF= -1.383125 Diff= 0.227D-08 RMSDP= 0.344D-06. 3-point extrapolation. It= 18 PL= 0.840D-06 DiagD=F ESCF= -1.383125 Diff=-0.184D-08 RMSDP= 0.828D-06. It= 19 PL= 0.318D-05 DiagD=F ESCF= -1.383125 Diff=-0.104D-08 RMSDP= 0.404D-06. It= 20 PL= 0.953D-06 DiagD=F ESCF= -1.383125 Diff= 0.195D-08 RMSDP= 0.303D-06. It= 21 PL= 0.717D-06 DiagD=F ESCF= -1.383125 Diff=-0.151D-08 RMSDP= 0.785D-06. It= 22 PL= 0.118D-06 DiagD=F ESCF= -1.383125 Diff=-0.581D-08 RMSDP= 0.400D-07. Energy= -0.050829891811 NIter= 23. Dipole moment= -2.321883 -0.090624 -0.734896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050419 0.003943201 0.006593355 2 6 -0.001306753 0.001208306 0.002046717 3 1 -0.000627202 -0.000175506 -0.001179669 4 1 -0.003116993 -0.003132666 -0.001471269 5 6 0.000247436 -0.000640083 -0.000356743 6 8 -0.000223359 0.000423955 0.000540433 7 6 0.001911499 -0.000018882 -0.001103577 8 8 -0.000170438 0.000451454 0.000452823 9 8 0.000085735 -0.000784380 -0.000737881 10 6 0.000049604 -0.000557875 0.000743631 11 6 -0.001101667 -0.001694120 -0.002297525 12 6 0.000849738 0.000423287 0.001142561 13 6 0.003439067 -0.001094854 -0.004337378 14 6 -0.002065908 0.001340259 -0.005177262 15 6 0.000300922 0.005855429 0.000756904 16 1 0.000440398 -0.000190642 -0.000190237 17 1 0.000038398 0.000326400 0.000540900 18 1 -0.000088259 0.000206412 0.000523040 19 1 0.000641219 0.000206028 0.001634290 20 1 -0.000382742 -0.000997823 0.001710321 21 1 -0.000022275 -0.000011279 -0.000138038 22 1 0.000699983 -0.005224804 -0.000555272 23 1 0.000452017 0.000138185 0.000859875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593355 RMS 0.001891405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022467912 RMS 0.003379618 Search for a saddle point. Step number 28 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.20821 -0.00337 0.00401 0.00773 0.01165 Eigenvalues --- 0.01282 0.01417 0.01887 0.02669 0.02969 Eigenvalues --- 0.03397 0.04027 0.04286 0.04884 0.05126 Eigenvalues --- 0.05656 0.05768 0.06092 0.07348 0.07799 Eigenvalues --- 0.08341 0.09212 0.10317 0.10474 0.11217 Eigenvalues --- 0.11322 0.11508 0.12145 0.13544 0.15106 Eigenvalues --- 0.16972 0.17294 0.18374 0.22569 0.28669 Eigenvalues --- 0.29456 0.30525 0.30865 0.31697 0.32882 Eigenvalues --- 0.33150 0.34065 0.35443 0.35954 0.36204 Eigenvalues --- 0.36810 0.37690 0.38900 0.41005 0.41610 Eigenvalues --- 0.43050 0.44970 0.48366 0.54119 0.62414 Eigenvalues --- 0.71859 0.76350 0.92427 1.12788 1.19169 Eigenvalues --- 1.21071 1.49874 5.908331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24095 0.02523 0.01253 -0.02269 0.00738 R6 R7 R8 R9 R10 1 0.09606 0.00478 -0.00827 0.00387 0.00105 R11 R12 R13 R14 R15 1 0.21777 0.04866 0.01784 -0.20911 -0.00504 R16 R17 R18 R19 R20 1 0.19301 -0.00026 0.03964 0.00664 -0.02879 R21 R22 R23 R24 A1 1 0.00063 -0.00510 -0.00536 -0.03799 -0.01815 A2 A3 A4 A5 A6 1 -0.03847 -0.02723 -0.09952 -0.03915 0.06116 A7 A8 A9 A10 A11 1 -0.20732 -0.01940 0.02423 -0.00486 -0.01233 A12 A13 A14 A15 A16 1 0.02347 -0.01156 0.02807 -0.02466 -0.03992 A17 A18 A19 A20 A21 1 -0.01443 -0.06347 -0.00323 0.06333 -0.02990 A22 A23 A24 A25 A26 1 0.05105 -0.02698 -0.01213 -0.04623 -0.02649 A27 A28 A29 A30 A31 1 -0.05312 -0.02068 0.03885 -0.00646 0.03046 A32 A33 A34 A35 A36 1 0.01483 -0.04092 0.07182 -0.10463 0.03333 A37 A38 A39 D1 D2 1 0.03409 0.01138 -0.17487 0.05657 0.18934 D3 D4 D5 D6 D7 1 -0.12959 0.00319 0.02061 0.01857 -0.14900 D8 D9 D10 D11 D12 1 -0.15103 0.22812 0.04242 -0.06828 -0.02428 D13 D14 D15 D16 D17 1 0.11334 0.15734 -0.15223 -0.03452 -0.03643 D18 D19 D20 D21 D22 1 0.03792 0.07274 0.20285 0.19003 0.00250 D23 D24 D25 D26 D27 1 -0.01032 -0.21555 -0.15029 -0.15260 -0.01548 D28 D29 D30 D31 D32 1 0.04978 0.04747 0.01231 -0.02854 0.03285 D33 D34 D35 D36 D37 1 -0.00800 -0.21994 0.04401 -0.18724 0.07670 D38 D39 D40 D41 D42 1 0.19093 0.13212 0.15964 -0.06866 -0.12747 D43 D44 D45 D46 D47 1 -0.09995 0.01674 -0.07054 -0.12510 0.08470 D48 D49 D50 D51 D52 1 -0.00259 -0.05715 0.05239 -0.03489 -0.08945 D53 D54 D55 1 -0.03407 0.06971 0.00355 RFO step: Lambda0=2.121569936D-04 Lambda=-5.19296066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.195 Iteration 1 RMS(Cart)= 0.02948795 RMS(Int)= 0.00066434 Iteration 2 RMS(Cart)= 0.00137904 RMS(Int)= 0.00009189 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00009188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66835 -0.00003 0.00000 -0.00450 -0.00446 2.66389 R2 2.06537 -0.00038 0.00000 -0.00115 -0.00115 2.06422 R3 2.81438 -0.00051 0.00000 -0.00535 -0.00531 2.80907 R4 2.05600 0.00307 0.00000 -0.00021 -0.00021 2.05579 R5 2.81076 0.00024 0.00000 0.00429 0.00426 2.81503 R6 4.15625 -0.00434 0.00000 0.17928 0.17928 4.33553 R7 2.30660 -0.00015 0.00000 -0.00007 -0.00007 2.30653 R8 2.66360 -0.00052 0.00000 -0.00127 -0.00128 2.66232 R9 2.30630 0.00015 0.00000 0.00050 0.00050 2.30680 R10 2.66439 -0.00023 0.00000 -0.00201 -0.00206 2.66233 R11 2.64429 -0.00014 0.00000 -0.00413 -0.00415 2.64014 R12 2.82321 -0.00126 0.00000 -0.00632 -0.00633 2.81689 R13 2.08500 -0.00038 0.00000 -0.00157 -0.00157 2.08343 R14 2.62994 0.00257 0.00000 0.01341 0.01339 2.64333 R15 2.07876 0.00016 0.00000 -0.00020 -0.00020 2.07856 R16 2.63745 0.00095 0.00000 -0.00361 -0.00361 2.63384 R17 2.07967 0.00007 0.00000 0.00038 0.00038 2.08006 R18 2.81973 0.00055 0.00000 0.00274 0.00275 2.82248 R19 2.08337 0.00038 0.00000 -0.00281 -0.00281 2.08055 R20 2.88052 0.00031 0.00000 -0.00697 -0.00695 2.87356 R21 2.12268 -0.00010 0.00000 -0.00184 -0.00184 2.12084 R22 2.12109 0.00096 0.00000 0.00813 0.00813 2.12922 R23 2.12808 -0.00012 0.00000 0.00232 0.00232 2.13041 R24 2.10665 0.00277 0.00000 0.00190 0.00190 2.10855 A1 2.20895 -0.00077 0.00000 0.00612 0.00615 2.21510 A2 1.86166 0.00085 0.00000 0.01239 0.01234 1.87400 A3 2.10653 -0.00037 0.00000 -0.01310 -0.01316 2.09336 A4 2.17513 0.00193 0.00000 0.00079 0.00068 2.17581 A5 1.87251 -0.00102 0.00000 -0.01171 -0.01189 1.86062 A6 2.12126 0.00009 0.00000 0.02174 0.02177 2.14302 A7 1.88332 -0.02032 0.00000 -0.02596 -0.02596 1.85736 A8 2.35035 0.00033 0.00000 0.00434 0.00437 2.35473 A9 1.90474 -0.00028 0.00000 -0.00475 -0.00482 1.89993 A10 2.02789 -0.00004 0.00000 0.00045 0.00048 2.02837 A11 2.35466 -0.00016 0.00000 -0.00438 -0.00430 2.35036 A12 1.89905 0.00048 0.00000 0.00664 0.00648 1.90553 A13 2.02941 -0.00032 0.00000 -0.00221 -0.00213 2.02728 A14 1.88544 0.00002 0.00000 -0.00064 -0.00086 1.88458 A15 2.08354 -0.00093 0.00000 -0.01429 -0.01450 2.06904 A16 2.08680 0.00099 0.00000 0.01590 0.01594 2.10275 A17 2.02819 0.00002 0.00000 0.00553 0.00559 2.03378 A18 2.05176 0.00096 0.00000 -0.00310 -0.00328 2.04848 A19 2.10542 -0.00002 0.00000 0.00724 0.00733 2.11275 A20 2.10990 -0.00082 0.00000 -0.00409 -0.00399 2.10592 A21 2.05939 0.00013 0.00000 0.00583 0.00568 2.06507 A22 2.10740 -0.00014 0.00000 -0.00755 -0.00746 2.09994 A23 2.10325 0.00000 0.00000 0.00163 0.00170 2.10495 A24 2.11040 -0.00302 0.00000 -0.01615 -0.01630 2.09410 A25 2.08639 0.00167 0.00000 0.00851 0.00854 2.09493 A26 2.02665 0.00096 0.00000 0.00467 0.00475 2.03140 A27 1.97166 0.00257 0.00000 -0.00002 -0.00031 1.97136 A28 1.89849 -0.00006 0.00000 0.01356 0.01346 1.91195 A29 1.89057 -0.00068 0.00000 -0.00827 -0.00823 1.88235 A30 1.91974 -0.00088 0.00000 0.01615 0.01605 1.93579 A31 1.90968 -0.00100 0.00000 -0.00549 -0.00543 1.90425 A32 1.87079 -0.00007 0.00000 -0.01724 -0.01717 1.85362 A33 1.97337 -0.00050 0.00000 0.00793 0.00788 1.98125 A34 1.87821 0.00051 0.00000 -0.01828 -0.01821 1.86000 A35 1.90149 0.00071 0.00000 0.03768 0.03788 1.93937 A36 1.90274 0.00082 0.00000 0.00127 0.00122 1.90397 A37 1.94111 -0.00325 0.00000 -0.02804 -0.02823 1.91288 A38 1.86262 0.00198 0.00000 -0.00100 -0.00106 1.86156 A39 1.72345 -0.02247 0.00000 -0.04340 -0.04340 1.68005 D1 0.01367 0.00150 0.00000 -0.00026 -0.00041 0.01326 D2 -2.63434 -0.00040 0.00000 -0.02773 -0.02772 -2.66205 D3 2.67190 0.00086 0.00000 0.00767 0.00758 2.67948 D4 0.02390 -0.00104 0.00000 -0.01980 -0.01973 0.00416 D5 -3.11266 0.00005 0.00000 -0.00317 -0.00312 -3.11579 D6 0.00602 0.00055 0.00000 -0.00081 -0.00075 0.00526 D7 -0.42012 -0.00071 0.00000 0.01005 0.00997 -0.41015 D8 2.69856 -0.00021 0.00000 0.01240 0.01235 2.71090 D9 1.39409 -0.00824 0.00000 -0.03291 -0.03299 1.36110 D10 -2.30704 -0.00626 0.00000 -0.01157 -0.01149 -2.31852 D11 3.08248 0.00138 0.00000 0.03999 0.03994 3.12243 D12 -0.04632 0.00121 0.00000 0.03407 0.03400 -0.01232 D13 0.41601 -0.00110 0.00000 0.02031 0.02024 0.43625 D14 -2.71279 -0.00127 0.00000 0.01439 0.01429 -2.69850 D15 0.17713 -0.01294 0.00000 0.02829 0.02829 0.20542 D16 -0.03511 0.00020 0.00000 0.02217 0.02212 -0.01299 D17 3.08832 0.00060 0.00000 0.02411 0.02407 3.11239 D18 0.04992 -0.00083 0.00000 -0.03417 -0.03427 0.01565 D19 -3.08157 -0.00097 0.00000 -0.03881 -0.03895 -3.12052 D20 0.63928 0.00027 0.00000 -0.00347 -0.00359 0.63569 D21 -2.69248 0.00088 0.00000 -0.00363 -0.00370 -2.69618 D22 -2.94874 0.00047 0.00000 0.01568 0.01563 -2.93311 D23 0.00268 0.00107 0.00000 0.01552 0.01553 0.01821 D24 -0.65185 -0.00086 0.00000 -0.03409 -0.03397 -0.68583 D25 1.45043 0.00020 0.00000 -0.04005 -0.04001 1.41042 D26 -2.81954 0.00316 0.00000 -0.03155 -0.03177 -2.85131 D27 2.92159 -0.00131 0.00000 -0.05543 -0.05530 2.86629 D28 -1.25931 -0.00024 0.00000 -0.06139 -0.06134 -1.32065 D29 0.75391 0.00272 0.00000 -0.05289 -0.05310 0.70081 D30 -0.01072 0.00117 0.00000 0.03413 0.03413 0.02341 D31 2.95818 0.00110 0.00000 0.03379 0.03385 2.99203 D32 -2.96163 0.00047 0.00000 0.03299 0.03294 -2.92869 D33 0.00728 0.00040 0.00000 0.03265 0.03265 0.03993 D34 -0.58315 -0.00031 0.00000 -0.03112 -0.03103 -0.61418 D35 2.93693 0.00066 0.00000 -0.02316 -0.02307 2.91386 D36 2.73070 -0.00022 0.00000 -0.02984 -0.02980 2.70090 D37 -0.03241 0.00074 0.00000 -0.02187 -0.02184 -0.05425 D38 0.51767 -0.00021 0.00000 -0.00565 -0.00564 0.51203 D39 2.65451 0.00035 0.00000 0.02470 0.02473 2.67923 D40 -1.60077 -0.00013 0.00000 0.00707 0.00706 -1.59371 D41 -2.99008 -0.00096 0.00000 -0.01236 -0.01232 -3.00241 D42 -0.85325 -0.00040 0.00000 0.01799 0.01805 -0.83521 D43 1.17466 -0.00088 0.00000 0.00036 0.00038 1.17504 D44 0.08166 0.00067 0.00000 0.03354 0.03361 0.11527 D45 -2.00658 -0.00022 0.00000 0.05065 0.05072 -1.95586 D46 2.22752 -0.00123 0.00000 0.06763 0.06754 2.29506 D47 -2.04325 -0.00039 0.00000 0.00442 0.00444 -2.03881 D48 2.15169 -0.00128 0.00000 0.02153 0.02155 2.17324 D49 0.10261 -0.00229 0.00000 0.03851 0.03837 0.14098 D50 2.18926 0.00080 0.00000 0.01915 0.01921 2.20847 D51 0.10102 -0.00008 0.00000 0.03626 0.03632 0.13734 D52 -1.94806 -0.00109 0.00000 0.05324 0.05314 -1.89492 D53 0.68332 -0.00268 0.00000 -0.01404 -0.01430 0.66902 D54 -1.50330 -0.00030 0.00000 -0.03175 -0.03151 -1.53480 D55 2.70658 -0.00068 0.00000 -0.01708 -0.01706 2.68951 Item Value Threshold Converged? Maximum Force 0.022468 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.118890 0.001800 NO RMS Displacement 0.029526 0.001200 NO Predicted change in Energy=-1.110925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768994 1.067470 -0.291518 2 6 0 -0.633753 0.927988 -0.287548 3 1 0 1.508035 0.268625 -0.197358 4 1 0 -1.161298 -0.016816 -0.175658 5 6 0 1.091457 2.287728 -1.076790 6 8 0 2.121830 2.850588 -1.410393 7 6 0 -1.176999 2.066251 -1.080199 8 8 0 -2.296020 2.425310 -1.410340 9 8 0 -0.109710 2.869559 -1.527899 10 6 0 -1.357105 1.564122 1.625220 11 6 0 -0.770152 2.831152 1.670117 12 6 0 0.626464 2.891497 1.719482 13 6 0 1.341336 1.695336 1.692141 14 6 0 0.792315 0.482037 2.368386 15 6 0 -0.727737 0.459509 2.403496 16 1 0 -2.428217 1.452064 1.389265 17 1 0 -1.364731 3.738607 1.488894 18 1 0 1.144971 3.856744 1.614455 19 1 0 2.427666 1.706625 1.513490 20 1 0 1.195236 -0.439785 1.870938 21 1 0 -1.073722 0.579723 3.469698 22 1 0 -1.095401 -0.535768 2.058171 23 1 0 1.185847 0.467182 3.424060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409670 0.000000 3 H 1.092337 2.242799 0.000000 4 H 2.217009 1.087878 2.684639 0.000000 5 C 1.486494 2.334126 2.241364 3.346321 0.000000 6 O 2.502310 3.542655 2.918001 4.530508 1.220561 7 C 2.325182 1.489649 3.349668 2.271037 2.279245 8 O 3.534092 2.503152 4.538001 2.962435 3.406639 9 O 2.355480 2.362793 3.339506 3.356420 1.408840 10 C 2.905313 2.141631 3.634437 2.404344 3.717515 11 C 3.054105 2.733695 3.904375 3.416256 3.362498 12 C 2.718733 3.077610 3.366141 3.904604 2.898257 13 C 2.157937 2.899821 2.373499 3.561364 2.842594 14 C 2.723667 3.047380 2.672235 3.246170 3.901184 15 C 3.142120 2.733134 3.435048 2.658363 4.331771 16 H 3.632506 2.511266 4.405903 2.492324 4.378112 17 H 3.854559 3.404358 4.810094 4.112824 3.836749 18 H 3.399138 3.919067 4.035973 4.850552 3.115682 19 H 2.533331 3.636248 2.416726 4.324828 2.971984 20 H 2.670153 3.142461 2.208514 3.149716 4.017362 21 H 4.216663 3.798915 4.495504 3.694882 5.317503 22 H 3.401085 2.803230 3.537278 2.294264 4.752100 23 H 3.786770 4.159245 3.641139 4.324501 4.856022 6 7 8 9 10 6 O 0.000000 7 C 3.406829 0.000000 8 O 4.438272 1.220707 0.000000 9 O 2.234712 1.408845 2.234084 0.000000 10 C 4.793008 2.757511 3.292087 3.633500 0.000000 11 C 4.225338 2.883546 3.461532 3.265726 1.397102 12 C 3.468993 3.430995 4.307439 3.329853 2.388588 13 C 3.401396 3.763702 4.836177 3.721960 2.702458 14 C 4.653688 4.275590 5.252894 4.657783 2.518573 15 C 5.327573 3.862588 4.568286 4.652544 1.490633 16 H 5.522398 2.835670 2.966897 3.986805 1.102503 17 H 4.620665 3.071198 3.316264 3.381030 2.178768 18 H 3.334113 3.982283 4.799877 3.524649 3.393614 19 H 3.154565 4.455353 5.601653 4.128044 3.789100 20 H 4.738382 4.540586 5.582511 4.920034 3.254299 21 H 6.259686 4.787692 5.358636 5.581097 2.109845 22 H 5.817982 4.077564 4.715935 5.042592 2.159970 23 H 5.470706 5.331830 6.271291 5.654360 3.302379 11 12 13 14 15 11 C 0.000000 12 C 1.398790 0.000000 13 C 2.397696 1.393769 0.000000 14 C 2.906410 2.500815 1.493594 0.000000 15 C 2.482808 2.866409 2.512838 1.520625 0.000000 16 H 2.174842 3.392946 3.789517 3.503064 2.214827 17 H 1.099928 2.176149 3.396920 4.003948 3.463343 18 H 2.173163 1.100719 2.171700 3.475834 3.958640 19 H 3.393396 2.165799 1.100980 2.214686 3.507703 20 H 3.821271 3.382881 2.147570 1.122300 2.188646 21 H 2.898203 3.361278 3.199501 2.168992 1.127362 22 H 3.404779 3.850411 3.324077 2.166941 1.115796 23 H 3.534205 3.015924 2.128869 1.126737 2.168736 16 17 18 19 20 16 H 0.000000 17 H 2.523728 0.000000 18 H 4.312872 2.515617 0.000000 19 H 4.864137 4.302538 2.505696 0.000000 20 H 4.115885 4.915115 4.304472 2.500746 0.000000 21 H 2.631318 3.739896 4.370743 4.166099 2.956959 22 H 2.485017 4.320520 4.950789 4.211532 2.300279 23 H 4.262844 4.577395 3.842587 2.593956 1.798573 21 22 23 21 H 0.000000 22 H 1.799221 0.000000 23 H 2.262831 2.841769 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 0.294740 -0.714277 -1.035047 2 6 0 0.264535 0.695033 -1.045161 3 1 0 -0.108621 -1.384664 -1.797336 4 1 0 -0.186766 1.298643 -1.829675 5 6 0 1.477296 -1.127132 -0.234563 6 8 0 1.979778 -2.196383 0.072005 7 6 0 1.439093 1.151734 -0.250874 8 8 0 1.901474 2.241135 0.048351 9 8 0 2.137485 0.027076 0.231037 10 6 0 -1.251200 1.334798 0.325909 11 6 0 -0.824130 0.642611 1.461859 12 6 0 -0.873122 -0.754687 1.419739 13 6 0 -1.313988 -1.365784 0.247225 14 6 0 -2.388774 -0.726228 -0.569247 15 6 0 -2.401329 0.789661 -0.449986 16 1 0 -1.055207 2.414807 0.222560 17 1 0 -0.301793 1.161159 2.279241 18 1 0 -0.420264 -1.351113 2.226448 19 1 0 -1.164734 -2.446538 0.099403 20 1 0 -2.284918 -1.042904 -1.640922 21 1 0 -3.336010 1.109008 0.093461 22 1 0 -2.451623 1.244764 -1.467509 23 1 0 -3.378687 -1.132163 -0.215942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567700 0.8638835 0.6557753 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.2078481048 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= 12.565498 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.395649 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.284329 Diff=-0.889D+00 RMSDP= 0.242D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.423184 Diff=-0.139D+00 RMSDP= 0.300D-03. It= 5 PL= 0.167D-02 DiagD=F ESCF= -1.383662 Diff= 0.395D-01 RMSDP= 0.136D-03. It= 6 PL= 0.768D-03 DiagD=F ESCF= -1.384098 Diff=-0.437D-03 RMSDP= 0.148D-03. It= 7 PL= 0.924D-04 DiagD=F ESCF= -1.384416 Diff=-0.318D-03 RMSDP= 0.265D-04. It= 8 PL= 0.581D-04 DiagD=F ESCF= -1.384284 Diff= 0.132D-03 RMSDP= 0.198D-04. It= 9 PL= 0.398D-04 DiagD=F ESCF= -1.384291 Diff=-0.626D-05 RMSDP= 0.412D-04. It= 10 PL= 0.941D-05 DiagD=F ESCF= -1.384308 Diff=-0.172D-04 RMSDP= 0.475D-05. It= 11 PL= 0.821D-05 DiagD=F ESCF= -1.384298 Diff= 0.952D-05 RMSDP= 0.358D-05. 3-point extrapolation. It= 12 PL= 0.597D-05 DiagD=F ESCF= -1.384298 Diff=-0.203D-06 RMSDP= 0.915D-05. It= 13 PL= 0.235D-04 DiagD=F ESCF= -1.384299 Diff=-0.916D-07 RMSDP= 0.414D-05. It= 14 PL= 0.655D-05 DiagD=F ESCF= -1.384298 Diff= 0.183D-06 RMSDP= 0.312D-05. It= 15 PL= 0.507D-05 DiagD=F ESCF= -1.384298 Diff=-0.154D-06 RMSDP= 0.947D-05. It= 16 PL= 0.736D-06 DiagD=F ESCF= -1.384299 Diff=-0.812D-06 RMSDP= 0.829D-07. It= 17 PL= 0.361D-06 DiagD=F ESCF= -1.384299 Diff= 0.607D-06 RMSDP= 0.585D-07. Energy= -0.050873035973 NIter= 18. Dipole moment= -2.296843 -0.052616 -0.755226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004150446 0.000606786 0.004946533 2 6 0.003027110 0.005489300 0.002326635 3 1 -0.000705753 -0.001774003 -0.001402258 4 1 -0.003742252 -0.001782320 -0.001168395 5 6 -0.000563106 0.000321487 -0.001705229 6 8 0.000015520 0.000226884 0.000400860 7 6 -0.001440817 -0.001861155 -0.001467088 8 8 -0.000185945 0.000108813 0.000138416 9 8 -0.000472689 0.000189695 -0.000022114 10 6 -0.001047970 -0.001493565 -0.001461411 11 6 0.004892825 -0.001487908 -0.002051373 12 6 -0.004563063 0.002690155 -0.000826117 13 6 -0.000298911 -0.002930281 -0.000480264 14 6 0.003258781 0.003234738 -0.000316288 15 6 0.000143773 0.000923596 0.002369432 16 1 -0.000254383 0.000870617 0.001156984 17 1 0.000025580 0.000065205 0.000839436 18 1 -0.000113694 -0.000013712 -0.000317262 19 1 0.001166791 0.000414621 0.001339716 20 1 -0.001267468 -0.000645505 0.000129773 21 1 0.000301713 -0.000879418 0.000150050 22 1 -0.002089212 -0.002646288 -0.002009568 23 1 -0.000237276 0.000372257 -0.000570469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005489300 RMS 0.001898889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012261318 RMS 0.001615491 Search for a saddle point. Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.20728 -0.00303 0.00578 0.00819 0.01195 Eigenvalues --- 0.01288 0.01416 0.01882 0.02690 0.02974 Eigenvalues --- 0.03407 0.03996 0.04292 0.04865 0.05021 Eigenvalues --- 0.05654 0.05910 0.06076 0.07530 0.07879 Eigenvalues --- 0.08393 0.09214 0.10317 0.10439 0.11216 Eigenvalues --- 0.11322 0.11503 0.12144 0.13533 0.15095 Eigenvalues --- 0.16997 0.17323 0.18367 0.22600 0.28711 Eigenvalues --- 0.29462 0.30542 0.30907 0.31697 0.32900 Eigenvalues --- 0.33164 0.34114 0.35453 0.35984 0.36225 Eigenvalues --- 0.36808 0.37721 0.38899 0.41037 0.41628 Eigenvalues --- 0.43080 0.44958 0.48339 0.54127 0.62370 Eigenvalues --- 0.71819 0.76377 0.92532 1.12821 1.19170 Eigenvalues --- 1.21074 1.49914 5.916941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23952 0.02490 0.01141 -0.02322 0.00834 R6 R7 R8 R9 R10 1 0.09462 0.00478 -0.00846 0.00385 0.00125 R11 R12 R13 R14 R15 1 0.21707 0.04767 0.01784 -0.20650 -0.00501 R16 R17 R18 R19 R20 1 0.19251 -0.00023 0.04024 0.00620 -0.02969 R21 R22 R23 R24 A1 1 0.00073 -0.00468 -0.00563 -0.03686 -0.01679 A2 A3 A4 A5 A6 1 -0.03703 -0.02690 -0.09719 -0.03996 0.06340 A7 A8 A9 A10 A11 1 -0.21040 -0.01897 0.02354 -0.00460 -0.01283 A12 A13 A14 A15 A16 1 0.02464 -0.01204 0.02817 -0.02788 -0.03837 A17 A18 A19 A20 A21 1 -0.01173 -0.06567 -0.00259 0.06465 -0.03070 A22 A23 A24 A25 A26 1 0.05111 -0.02653 -0.01599 -0.04456 -0.02572 A27 A28 A29 A30 A31 1 -0.05268 -0.01944 0.03941 -0.00892 0.03164 A32 A33 A34 A35 A36 1 0.01615 -0.04311 0.07050 -0.10474 0.03578 A37 A38 A39 D1 D2 1 0.03612 0.01223 -0.17105 0.05667 0.18941 D3 D4 D5 D6 D7 1 -0.12934 0.00339 0.02189 0.02006 -0.14512 D8 D9 D10 D11 D12 1 -0.14694 0.22921 0.04035 -0.07103 -0.02589 D13 D14 D15 D16 D17 1 0.11105 0.15619 -0.15455 -0.03657 -0.03828 D18 D19 D20 D21 D22 1 0.03911 0.07491 0.20630 0.19206 -0.00009 D23 D24 D25 D26 D27 1 -0.01432 -0.21982 -0.15343 -0.15267 -0.01521 D28 D29 D30 D31 D32 1 0.05118 0.05194 0.00876 -0.03376 0.03059 D33 D34 D35 D36 D37 1 -0.01193 -0.22104 0.03920 -0.18637 0.07387 D38 D39 D40 D41 D42 1 0.19149 0.12750 0.15787 -0.06374 -0.12774 D43 D44 D45 D46 D47 1 -0.09737 0.01495 -0.07118 -0.12662 0.08608 D48 D49 D50 D51 D52 1 -0.00005 -0.05549 0.05257 -0.03356 -0.08900 D53 D54 D55 1 -0.03401 0.07098 0.00263 RFO step: Lambda0=1.265847451D-04 Lambda=-3.25017591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.092 Iteration 1 RMS(Cart)= 0.02872779 RMS(Int)= 0.00043500 Iteration 2 RMS(Cart)= 0.00090766 RMS(Int)= 0.00006918 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00006917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66389 0.00202 0.00000 0.00167 0.00169 2.66558 R2 2.06422 0.00070 0.00000 0.00054 0.00054 2.06475 R3 2.80907 0.00144 0.00000 0.00144 0.00148 2.81054 R4 2.05579 0.00440 0.00000 -0.00034 -0.00034 2.05545 R5 2.81503 -0.00060 0.00000 0.00093 0.00091 2.81594 R6 4.33553 -0.00165 0.00000 0.15229 0.15229 4.48782 R7 2.30653 0.00001 0.00000 0.00017 0.00017 2.30670 R8 2.66232 0.00105 0.00000 0.00323 0.00323 2.66555 R9 2.30680 0.00017 0.00000 0.00018 0.00018 2.30698 R10 2.66233 0.00000 0.00000 -0.00191 -0.00195 2.66039 R11 2.64014 0.00029 0.00000 0.00459 0.00463 2.64477 R12 2.81689 0.00011 0.00000 0.00171 0.00171 2.81860 R13 2.08343 -0.00009 0.00000 0.00035 0.00035 2.08378 R14 2.64333 -0.00355 0.00000 -0.00969 -0.00965 2.63368 R15 2.07856 -0.00010 0.00000 0.00034 0.00034 2.07890 R16 2.63384 0.00181 0.00000 0.00153 0.00153 2.63537 R17 2.08006 -0.00004 0.00000 0.00002 0.00002 2.08008 R18 2.82248 -0.00074 0.00000 -0.00416 -0.00420 2.81828 R19 2.08055 0.00094 0.00000 0.00086 0.00086 2.08141 R20 2.87356 0.00161 0.00000 0.00394 0.00390 2.87746 R21 2.12084 0.00002 0.00000 0.00185 0.00185 2.12269 R22 2.12922 -0.00062 0.00000 -0.00336 -0.00336 2.12586 R23 2.13041 -0.00004 0.00000 0.00095 0.00095 2.13135 R24 2.10855 0.00165 0.00000 -0.00073 -0.00073 2.10781 A1 2.21510 -0.00031 0.00000 -0.00337 -0.00334 2.21176 A2 1.87400 -0.00206 0.00000 -0.00706 -0.00714 1.86686 A3 2.09336 0.00166 0.00000 0.00997 0.01002 2.10338 A4 2.17581 0.00095 0.00000 0.02299 0.02312 2.19892 A5 1.86062 0.00179 0.00000 0.00733 0.00722 1.86784 A6 2.14302 -0.00291 0.00000 -0.02873 -0.02871 2.11432 A7 1.85736 -0.00485 0.00000 -0.01125 -0.01125 1.84611 A8 2.35473 -0.00029 0.00000 -0.00087 -0.00084 2.35389 A9 1.89993 0.00049 0.00000 0.00310 0.00299 1.90292 A10 2.02837 -0.00021 0.00000 -0.00207 -0.00203 2.02634 A11 2.35036 0.00029 0.00000 0.00088 0.00096 2.35132 A12 1.90553 -0.00070 0.00000 -0.00405 -0.00425 1.90128 A13 2.02728 0.00041 0.00000 0.00322 0.00330 2.03059 A14 1.88458 0.00046 0.00000 0.00130 0.00105 1.88564 A15 2.06904 0.00009 0.00000 -0.00349 -0.00368 2.06537 A16 2.10275 -0.00034 0.00000 -0.00148 -0.00143 2.10131 A17 2.03378 0.00022 0.00000 0.00122 0.00128 2.03506 A18 2.04848 0.00164 0.00000 0.00154 0.00152 2.05000 A19 2.11275 -0.00068 0.00000 -0.00225 -0.00223 2.11051 A20 2.10592 -0.00082 0.00000 0.00094 0.00095 2.10687 A21 2.06507 -0.00067 0.00000 -0.00141 -0.00148 2.06359 A22 2.09994 0.00027 0.00000 0.00325 0.00329 2.10323 A23 2.10495 0.00042 0.00000 -0.00081 -0.00080 2.10415 A24 2.09410 0.00024 0.00000 0.01244 0.01227 2.10637 A25 2.09493 0.00005 0.00000 -0.00478 -0.00483 2.09010 A26 2.03140 -0.00026 0.00000 -0.00018 -0.00019 2.03121 A27 1.97136 0.00040 0.00000 -0.00396 -0.00426 1.96710 A28 1.91195 0.00006 0.00000 -0.00227 -0.00229 1.90966 A29 1.88235 0.00045 0.00000 0.01000 0.01011 1.89246 A30 1.93579 -0.00067 0.00000 -0.00912 -0.00908 1.92671 A31 1.90425 -0.00055 0.00000 0.00362 0.00370 1.90795 A32 1.85362 0.00033 0.00000 0.00277 0.00274 1.85636 A33 1.98125 -0.00104 0.00000 -0.00226 -0.00250 1.97875 A34 1.86000 0.00126 0.00000 -0.00224 -0.00225 1.85775 A35 1.93937 -0.00270 0.00000 0.00314 0.00322 1.94259 A36 1.90397 -0.00044 0.00000 -0.00811 -0.00806 1.89590 A37 1.91288 0.00224 0.00000 0.01088 0.01092 1.92380 A38 1.86156 0.00078 0.00000 -0.00219 -0.00219 1.85937 A39 1.68005 -0.01226 0.00000 -0.04799 -0.04799 1.63206 D1 0.01326 -0.00002 0.00000 -0.01802 -0.01794 -0.00468 D2 -2.66205 0.00112 0.00000 -0.01231 -0.01237 -2.67442 D3 2.67948 -0.00119 0.00000 -0.01639 -0.01629 2.66319 D4 0.00416 -0.00005 0.00000 -0.01068 -0.01072 -0.00655 D5 -3.11579 0.00029 0.00000 -0.02229 -0.02226 -3.13805 D6 0.00526 0.00021 0.00000 -0.01174 -0.01172 -0.00646 D7 -0.41015 -0.00132 0.00000 -0.02467 -0.02466 -0.43480 D8 2.71090 -0.00141 0.00000 -0.01412 -0.01412 2.69678 D9 1.36110 -0.00137 0.00000 -0.01262 -0.01253 1.34858 D10 -2.31852 -0.00129 0.00000 -0.00704 -0.00713 -2.32566 D11 3.12243 0.00021 0.00000 0.03762 0.03764 -3.12312 D12 -0.01232 -0.00011 0.00000 0.02985 0.02987 0.01755 D13 0.43625 0.00008 0.00000 0.02633 0.02639 0.46264 D14 -2.69850 -0.00024 0.00000 0.01855 0.01862 -2.67988 D15 0.20542 -0.00082 0.00000 0.02745 0.02745 0.23287 D16 -0.01299 -0.00028 0.00000 0.03044 0.03050 0.01751 D17 3.11239 -0.00035 0.00000 0.03877 0.03882 -3.13198 D18 0.01565 0.00024 0.00000 -0.03732 -0.03723 -0.02158 D19 -3.12052 -0.00002 0.00000 -0.04348 -0.04338 3.11928 D20 0.63569 -0.00045 0.00000 -0.00075 -0.00079 0.63490 D21 -2.69618 0.00030 0.00000 0.00071 0.00073 -2.69545 D22 -2.93311 -0.00047 0.00000 -0.01027 -0.01032 -2.94343 D23 0.01821 0.00028 0.00000 -0.00881 -0.00881 0.00940 D24 -0.68583 0.00078 0.00000 -0.02657 -0.02661 -0.71244 D25 1.41042 0.00046 0.00000 -0.03952 -0.03957 1.37084 D26 -2.85131 0.00071 0.00000 -0.04179 -0.04181 -2.89312 D27 2.86629 0.00093 0.00000 -0.01683 -0.01683 2.84946 D28 -1.32065 0.00061 0.00000 -0.02977 -0.02980 -1.35045 D29 0.70081 0.00086 0.00000 -0.03204 -0.03203 0.66878 D30 0.02341 0.00015 0.00000 0.00597 0.00604 0.02945 D31 2.99203 0.00034 0.00000 0.01254 0.01263 3.00466 D32 -2.92869 -0.00062 0.00000 0.00489 0.00489 -2.92380 D33 0.03993 -0.00042 0.00000 0.01146 0.01148 0.05141 D34 -0.61418 0.00048 0.00000 0.01135 0.01143 -0.60275 D35 2.91386 0.00044 0.00000 -0.01070 -0.01064 2.90321 D36 2.70090 0.00030 0.00000 0.00435 0.00442 2.70532 D37 -0.05425 0.00026 0.00000 -0.01770 -0.01765 -0.07190 D38 0.51203 -0.00071 0.00000 -0.03852 -0.03856 0.47347 D39 2.67923 -0.00124 0.00000 -0.05494 -0.05502 2.62422 D40 -1.59371 -0.00058 0.00000 -0.04742 -0.04745 -1.64115 D41 -3.00241 -0.00060 0.00000 -0.01837 -0.01832 -3.02073 D42 -0.83521 -0.00114 0.00000 -0.03479 -0.03478 -0.86998 D43 1.17504 -0.00047 0.00000 -0.02727 -0.02721 1.14783 D44 0.11527 0.00016 0.00000 0.04458 0.04452 0.15979 D45 -1.95586 -0.00047 0.00000 0.05439 0.05436 -1.90150 D46 2.29506 -0.00242 0.00000 0.05551 0.05549 2.35055 D47 -2.03881 0.00029 0.00000 0.05741 0.05737 -1.98144 D48 2.17324 -0.00034 0.00000 0.06722 0.06721 2.24046 D49 0.14098 -0.00229 0.00000 0.06834 0.06834 0.20933 D50 2.20847 0.00061 0.00000 0.05714 0.05709 2.26557 D51 0.13734 -0.00003 0.00000 0.06696 0.06693 0.20428 D52 -1.89492 -0.00197 0.00000 0.06808 0.06806 -1.82685 D53 0.66902 -0.00048 0.00000 -0.00719 -0.00722 0.66180 D54 -1.53480 0.00116 0.00000 -0.01459 -0.01454 -1.54934 D55 2.68951 0.00006 0.00000 -0.00948 -0.00949 2.68002 Item Value Threshold Converged? Maximum Force 0.012261 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.111471 0.001800 NO RMS Displacement 0.029030 0.001200 NO Predicted change in Energy=-4.209024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777584 1.061103 -0.294516 2 6 0 -0.627853 0.941110 -0.287911 3 1 0 1.503037 0.249873 -0.197338 4 1 0 -1.189827 0.015182 -0.188279 5 6 0 1.105585 2.276718 -1.086150 6 8 0 2.138612 2.840126 -1.410838 7 6 0 -1.167343 2.089759 -1.068963 8 8 0 -2.286629 2.478905 -1.362433 9 8 0 -0.091939 2.861704 -1.548078 10 6 0 -1.357292 1.539952 1.614304 11 6 0 -0.783055 2.815828 1.648092 12 6 0 0.606883 2.893376 1.714535 13 6 0 1.335146 1.704081 1.706858 14 6 0 0.799569 0.479385 2.368269 15 6 0 -0.722114 0.456191 2.418475 16 1 0 -2.426575 1.415510 1.375402 17 1 0 -1.386897 3.713072 1.446688 18 1 0 1.117843 3.863144 1.614152 19 1 0 2.422218 1.729910 1.531457 20 1 0 1.187611 -0.431522 1.837765 21 1 0 -1.049838 0.616664 3.485679 22 1 0 -1.102623 -0.548077 2.117159 23 1 0 1.207205 0.433753 3.415781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410566 0.000000 3 H 1.092621 2.242031 0.000000 4 H 2.230683 1.087697 2.703087 0.000000 5 C 1.487275 2.329343 2.248567 3.345091 0.000000 6 O 2.502697 3.538439 2.930179 4.533593 1.220653 7 C 2.332518 1.490130 3.357952 2.253881 2.280669 8 O 3.541188 2.504187 4.548363 2.941351 3.409447 9 O 2.360011 2.358794 3.345162 3.340225 1.410549 10 C 2.903547 2.123467 3.623236 2.366912 3.728410 11 C 3.047684 2.699400 3.900764 3.373624 3.366553 12 C 2.724454 3.057074 3.383262 3.890099 2.910809 13 C 2.174809 2.900791 2.401848 3.580421 2.860333 14 C 2.725675 3.050576 2.670185 3.272480 3.906029 15 C 3.158376 2.751101 3.440399 2.684849 4.351690 16 H 3.630546 2.495409 4.390225 2.436301 4.390566 17 H 3.840535 3.356897 4.800864 4.048005 3.832865 18 H 3.407377 3.899176 4.060246 4.835381 3.131857 19 H 2.546821 3.638026 2.454412 4.352546 2.980669 20 H 2.634895 3.114245 2.169202 3.155409 3.986297 21 H 4.222188 3.810947 4.496257 3.725500 5.320080 22 H 3.455549 2.868352 3.575345 2.374850 4.807997 23 H 3.787406 4.164394 3.629870 4.348587 4.865616 6 7 8 9 10 6 O 0.000000 7 C 3.407237 0.000000 8 O 4.440223 1.220804 0.000000 9 O 2.234872 1.407816 2.235546 0.000000 10 C 4.802424 2.745594 3.256725 3.653602 0.000000 11 C 4.230104 2.838527 3.381938 3.270358 1.399553 12 C 3.480946 3.397284 4.244046 3.336764 2.387423 13 C 3.414115 3.757177 4.810213 3.737816 2.699023 14 C 4.652718 4.275115 5.238401 4.669904 2.518991 15 C 5.341399 3.876725 4.564466 4.681576 1.491536 16 H 5.534762 2.831112 2.940430 4.011076 1.102690 17 H 4.621331 3.001974 3.197475 3.371998 2.179776 18 H 3.352476 3.945386 4.729334 3.530743 3.394630 19 H 3.157548 4.447091 5.577529 4.133458 3.785187 20 H 4.707600 4.511288 5.548170 4.893517 3.226945 21 H 6.251869 4.788380 5.338706 5.594326 2.109273 22 H 5.867903 4.136876 4.761518 5.107059 2.162773 23 H 5.473061 5.337954 6.262655 5.676496 3.323498 11 12 13 14 15 11 C 0.000000 12 C 1.393685 0.000000 13 C 2.392950 1.394578 0.000000 14 C 2.912443 2.508357 1.491371 0.000000 15 C 2.482960 2.863850 2.509172 1.522688 0.000000 16 H 2.176328 3.391307 3.787305 3.502873 2.216638 17 H 1.100107 2.172280 3.393118 4.010820 3.463175 18 H 2.170585 1.100730 2.171950 3.481353 3.954707 19 H 3.386236 2.163934 1.101435 2.212930 3.506563 20 H 3.803259 3.377481 2.144691 1.123281 2.184561 21 H 2.878232 3.326424 3.167779 2.165123 1.127864 22 H 3.411452 3.863692 3.344141 2.176481 1.115407 23 H 3.572134 3.050306 2.133194 1.124957 2.171956 16 17 18 19 20 16 H 0.000000 17 H 2.522855 0.000000 18 H 4.314024 2.514814 0.000000 19 H 4.861480 4.295285 2.501783 0.000000 20 H 4.085051 4.894761 4.301049 2.507961 0.000000 21 H 2.643261 3.722745 4.329098 4.136843 2.969931 22 H 2.481679 4.322931 4.964107 4.237543 2.310155 23 H 4.281512 4.621755 3.874864 2.589778 1.799783 21 22 23 21 H 0.000000 22 H 1.797847 0.000000 23 H 2.265521 2.825901 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 0.299422 -0.733650 -1.032797 2 6 0 0.255755 0.676136 -1.049823 3 1 0 -0.106733 -1.409082 -1.789534 4 1 0 -0.188918 1.292483 -1.827941 5 6 0 1.495699 -1.121169 -0.238607 6 8 0 2.005798 -2.180731 0.088689 7 6 0 1.421806 1.158227 -0.257106 8 8 0 1.849206 2.256643 0.060971 9 8 0 2.154399 0.046406 0.200176 10 6 0 -1.265297 1.330211 0.279726 11 6 0 -0.809251 0.677334 1.430604 12 6 0 -0.849243 -0.715759 1.437608 13 6 0 -1.304043 -1.368505 0.292214 14 6 0 -2.382344 -0.770776 -0.546939 15 6 0 -2.428315 0.748162 -0.450541 16 1 0 -1.086112 2.409561 0.142527 17 1 0 -0.274551 1.228080 2.218646 18 1 0 -0.386702 -1.283906 2.259114 19 1 0 -1.138844 -2.451502 0.178268 20 1 0 -2.245394 -1.091229 -1.614794 21 1 0 -3.349673 1.044670 0.128475 22 1 0 -2.534133 1.196014 -1.466594 23 1 0 -3.369291 -1.194898 -0.212893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603156 0.8647815 0.6554099 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.3505322695 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= 12.589178 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.389446 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.279791 Diff=-0.890D+00 RMSDP= 0.242D-02. It= 4 PL= 0.342D-02 DiagD=F ESCF= -1.418713 Diff=-0.139D+00 RMSDP= 0.289D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -1.379025 Diff= 0.397D-01 RMSDP= 0.122D-03. It= 6 PL= 0.745D-03 DiagD=F ESCF= -1.379402 Diff=-0.377D-03 RMSDP= 0.116D-03. It= 7 PL= 0.114D-03 DiagD=F ESCF= -1.379624 Diff=-0.222D-03 RMSDP= 0.104D-04. It= 8 PL= 0.659D-04 DiagD=F ESCF= -1.379522 Diff= 0.102D-03 RMSDP= 0.683D-05. It= 9 PL= 0.402D-04 DiagD=F ESCF= -1.379523 Diff=-0.856D-06 RMSDP= 0.134D-04. It= 10 PL= 0.611D-05 DiagD=F ESCF= -1.379525 Diff=-0.198D-05 RMSDP= 0.119D-05. It= 11 PL= 0.517D-05 DiagD=F ESCF= -1.379523 Diff= 0.119D-05 RMSDP= 0.840D-06. It= 12 PL= 0.321D-05 DiagD=F ESCF= -1.379523 Diff=-0.117D-07 RMSDP= 0.167D-05. It= 13 PL= 0.730D-06 DiagD=F ESCF= -1.379523 Diff=-0.289D-07 RMSDP= 0.205D-06. It= 14 PL= 0.432D-06 DiagD=F ESCF= -1.379523 Diff= 0.157D-07 RMSDP= 0.153D-06. It= 15 PL= 0.343D-06 DiagD=F ESCF= -1.379523 Diff=-0.331D-09 RMSDP= 0.334D-06. It= 16 PL= 0.932D-07 DiagD=F ESCF= -1.379523 Diff=-0.108D-08 RMSDP= 0.359D-07. Energy= -0.050697546058 NIter= 17. Dipole moment= -2.304260 -0.064632 -0.759239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244474 0.002087292 0.004454806 2 6 -0.000203699 0.003727222 0.003751541 3 1 -0.000607538 -0.000424599 -0.001290746 4 1 -0.001638138 -0.003861182 -0.001243102 5 6 -0.000128827 -0.000099320 -0.001158476 6 8 -0.000283291 -0.000158420 0.000009819 7 6 0.000795165 -0.001311125 -0.002264600 8 8 0.000114838 -0.000235037 -0.000372462 9 8 0.000365542 0.000892841 0.000952501 10 6 -0.000356033 -0.000663051 -0.001332742 11 6 -0.000220615 -0.001512620 -0.001259674 12 6 0.000095640 0.001529587 0.000447465 13 6 0.001649762 -0.002047358 -0.003159499 14 6 0.000131996 0.001493037 -0.002436307 15 6 0.000728683 0.002592593 0.003291694 16 1 -0.000322271 0.000994880 0.001429633 17 1 -0.000230644 0.000097212 0.000927006 18 1 -0.000020752 -0.000047856 -0.000584218 19 1 0.000993218 0.000221537 0.001459125 20 1 -0.000659216 -0.000567044 0.000906026 21 1 -0.000150666 -0.000951833 0.000066587 22 1 -0.001156311 -0.002482552 -0.002566304 23 1 -0.000141316 0.000725793 -0.000028073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454806 RMS 0.001536055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012789561 RMS 0.002014451 Search for a saddle point. Step number 30 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- -0.20689 -0.00095 0.00663 0.00996 0.01202 Eigenvalues --- 0.01313 0.01418 0.01884 0.02701 0.02974 Eigenvalues --- 0.03416 0.03997 0.04304 0.04869 0.05034 Eigenvalues --- 0.05655 0.05910 0.06087 0.07517 0.07910 Eigenvalues --- 0.08425 0.09228 0.10309 0.10519 0.11229 Eigenvalues --- 0.11309 0.11505 0.12145 0.13538 0.15125 Eigenvalues --- 0.17004 0.17346 0.18450 0.22626 0.28764 Eigenvalues --- 0.29463 0.30544 0.30992 0.31738 0.32922 Eigenvalues --- 0.33169 0.34182 0.35453 0.36013 0.36235 Eigenvalues --- 0.36813 0.37766 0.38900 0.41049 0.41648 Eigenvalues --- 0.43100 0.45002 0.48361 0.54150 0.62324 Eigenvalues --- 0.71933 0.76371 0.92568 1.12904 1.19171 Eigenvalues --- 1.21076 1.49916 5.916701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23945 0.02495 0.01176 -0.02332 0.00806 R6 R7 R8 R9 R10 1 0.09626 0.00476 -0.00810 0.00386 0.00107 R11 R12 R13 R14 R15 1 0.21690 0.04719 0.01785 -0.20681 -0.00501 R16 R17 R18 R19 R20 1 0.19284 -0.00024 0.04055 0.00625 -0.02940 R21 R22 R23 R24 A1 1 0.00078 -0.00480 -0.00561 -0.03700 -0.01663 A2 A3 A4 A5 A6 1 -0.03715 -0.02765 -0.09834 -0.03948 0.06483 A7 A8 A9 A10 A11 1 -0.21002 -0.01928 0.02416 -0.00489 -0.01272 A12 A13 A14 A15 A16 1 0.02475 -0.01200 0.02859 -0.02881 -0.03905 A17 A18 A19 A20 A21 1 -0.01215 -0.06553 -0.00281 0.06475 -0.03031 A22 A23 A24 A25 A26 1 0.05109 -0.02663 -0.01319 -0.04309 -0.02445 A27 A28 A29 A30 A31 1 -0.05303 -0.02031 0.03990 -0.00959 0.03170 A32 A33 A34 A35 A36 1 0.01651 -0.04302 0.07037 -0.10385 0.03601 A37 A38 A39 D1 D2 1 0.03698 0.01178 -0.17168 0.05444 0.18960 D3 D4 D5 D6 D7 1 -0.13184 0.00332 0.02233 0.02036 -0.14617 D8 D9 D10 D11 D12 1 -0.14814 0.22841 0.04206 -0.06974 -0.02591 D13 D14 D15 D16 D17 1 0.10893 0.15276 -0.15372 -0.03626 -0.03794 D18 D19 D20 D21 D22 1 0.03784 0.07259 0.20545 0.19114 -0.00050 D23 D24 D25 D26 D27 1 -0.01481 -0.22044 -0.15441 -0.15344 -0.01574 D28 D29 D30 D31 D32 1 0.05029 0.05126 0.00788 -0.03440 0.02981 D33 D34 D35 D36 D37 1 -0.01248 -0.22203 0.03830 -0.18742 0.07291 D38 D39 D40 D41 D42 1 0.19110 0.12701 0.15767 -0.06467 -0.12876 D43 D44 D45 D46 D47 1 -0.09810 0.01486 -0.07086 -0.12654 0.08590 D48 D49 D50 D51 D52 1 0.00018 -0.05550 0.05265 -0.03307 -0.08874 D53 D54 D55 1 -0.03460 0.07147 0.00236 RFO step: Lambda0=1.126132381D-04 Lambda=-1.68160859D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.02455291 RMS(Int)= 0.00045332 Iteration 2 RMS(Cart)= 0.00069249 RMS(Int)= 0.00010377 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66558 0.00076 0.00000 0.00027 0.00027 2.66586 R2 2.06475 -0.00020 0.00000 0.00123 0.00123 2.06599 R3 2.81054 0.00026 0.00000 0.00316 0.00316 2.81370 R4 2.05545 0.00411 0.00000 -0.00334 -0.00334 2.05211 R5 2.81594 0.00022 0.00000 -0.00398 -0.00398 2.81196 R6 4.48782 -0.00260 0.00000 -0.12904 -0.12904 4.35877 R7 2.30670 -0.00032 0.00000 -0.00006 -0.00006 2.30665 R8 2.66555 -0.00045 0.00000 0.00025 0.00025 2.66580 R9 2.30698 -0.00009 0.00000 -0.00003 -0.00003 2.30695 R10 2.66039 0.00021 0.00000 0.00098 0.00098 2.66136 R11 2.64477 -0.00036 0.00000 -0.00062 -0.00061 2.64416 R12 2.81860 -0.00004 0.00000 0.00039 0.00031 2.81891 R13 2.08378 -0.00011 0.00000 0.00022 0.00022 2.08401 R14 2.63368 0.00147 0.00000 -0.00353 -0.00342 2.63026 R15 2.07890 0.00004 0.00000 0.00014 0.00014 2.07905 R16 2.63537 0.00150 0.00000 0.00128 0.00137 2.63674 R17 2.08008 0.00000 0.00000 -0.00029 -0.00029 2.07979 R18 2.81828 0.00022 0.00000 0.00053 0.00053 2.81881 R19 2.08141 0.00075 0.00000 0.00097 0.00097 2.08238 R20 2.87746 0.00067 0.00000 0.00237 0.00226 2.87972 R21 2.12269 -0.00020 0.00000 -0.00057 -0.00057 2.12212 R22 2.12586 -0.00011 0.00000 -0.00101 -0.00101 2.12486 R23 2.13135 -0.00003 0.00000 -0.00099 -0.00099 2.13036 R24 2.10781 0.00212 0.00000 0.00367 0.00367 2.11149 A1 2.21176 -0.00060 0.00000 -0.00423 -0.00423 2.20753 A2 1.86686 0.00018 0.00000 -0.00585 -0.00585 1.86102 A3 2.10338 0.00001 0.00000 0.00982 0.00982 2.11320 A4 2.19892 0.00154 0.00000 -0.00203 -0.00204 2.19689 A5 1.86784 -0.00063 0.00000 0.00677 0.00677 1.87462 A6 2.11432 -0.00088 0.00000 -0.00308 -0.00308 2.11124 A7 1.84611 -0.01012 0.00000 0.01411 0.01411 1.86023 A8 2.35389 0.00000 0.00000 -0.00133 -0.00133 2.35256 A9 1.90292 0.00009 0.00000 0.00152 0.00151 1.90443 A10 2.02634 -0.00009 0.00000 -0.00017 -0.00017 2.02617 A11 2.35132 -0.00016 0.00000 0.00268 0.00268 2.35400 A12 1.90128 0.00043 0.00000 -0.00330 -0.00330 1.89797 A13 2.03059 -0.00028 0.00000 0.00062 0.00062 2.03121 A14 1.88564 -0.00007 0.00000 0.00096 0.00095 1.88659 A15 2.06537 -0.00034 0.00000 0.01268 0.01237 2.07774 A16 2.10131 0.00011 0.00000 -0.00407 -0.00400 2.09731 A17 2.03506 0.00009 0.00000 -0.00281 -0.00268 2.03238 A18 2.05000 0.00069 0.00000 0.00263 0.00251 2.05251 A19 2.11051 -0.00037 0.00000 -0.00198 -0.00195 2.10856 A20 2.10687 -0.00027 0.00000 0.00059 0.00066 2.10753 A21 2.06359 -0.00014 0.00000 -0.00365 -0.00366 2.05993 A22 2.10323 0.00010 0.00000 0.00256 0.00258 2.10580 A23 2.10415 0.00005 0.00000 0.00084 0.00085 2.10500 A24 2.10637 -0.00159 0.00000 -0.00277 -0.00313 2.10324 A25 2.09010 0.00090 0.00000 -0.00291 -0.00294 2.08717 A26 2.03121 0.00045 0.00000 -0.00284 -0.00281 2.02840 A27 1.96710 0.00150 0.00000 0.00254 0.00202 1.96912 A28 1.90966 -0.00027 0.00000 0.00066 0.00086 1.91052 A29 1.89246 -0.00014 0.00000 -0.00722 -0.00709 1.88536 A30 1.92671 -0.00080 0.00000 -0.00621 -0.00611 1.92060 A31 1.90795 -0.00062 0.00000 0.00078 0.00096 1.90891 A32 1.85636 0.00027 0.00000 0.00988 0.00982 1.86618 A33 1.97875 -0.00050 0.00000 -0.00076 -0.00122 1.97752 A34 1.85775 0.00000 0.00000 0.01015 0.01027 1.86802 A35 1.94259 0.00000 0.00000 -0.01712 -0.01695 1.92563 A36 1.89590 0.00103 0.00000 0.00166 0.00177 1.89767 A37 1.92380 -0.00171 0.00000 0.01322 0.01338 1.93719 A38 1.85937 0.00143 0.00000 -0.00736 -0.00745 1.85193 A39 1.63206 -0.01279 0.00000 0.04103 0.04103 1.67309 D1 -0.00468 0.00045 0.00000 0.00208 0.00207 -0.00261 D2 -2.67442 0.00077 0.00000 -0.00105 -0.00106 -2.67548 D3 2.66319 -0.00037 0.00000 0.00424 0.00425 2.66743 D4 -0.00655 -0.00006 0.00000 0.00111 0.00112 -0.00544 D5 -3.13805 0.00033 0.00000 0.00005 0.00005 -3.13800 D6 -0.00646 0.00037 0.00000 0.00142 0.00143 -0.00503 D7 -0.43480 -0.00063 0.00000 -0.00217 -0.00218 -0.43698 D8 2.69678 -0.00059 0.00000 -0.00079 -0.00080 2.69598 D9 1.34858 -0.00472 0.00000 -0.00533 -0.00532 1.34325 D10 -2.32566 -0.00488 0.00000 0.00060 0.00060 -2.32506 D11 -3.12312 0.00000 0.00000 -0.00587 -0.00587 -3.12899 D12 0.01755 -0.00027 0.00000 -0.00334 -0.00334 0.01421 D13 0.46264 -0.00050 0.00000 -0.00897 -0.00897 0.45367 D14 -2.67988 -0.00077 0.00000 -0.00644 -0.00644 -2.68632 D15 0.23287 -0.00825 0.00000 0.00856 0.00856 0.24143 D16 0.01751 -0.00055 0.00000 -0.00352 -0.00353 0.01398 D17 -3.13198 -0.00052 0.00000 -0.00244 -0.00245 -3.13443 D18 -0.02158 0.00050 0.00000 0.00427 0.00427 -0.01731 D19 3.11928 0.00029 0.00000 0.00628 0.00627 3.12555 D20 0.63490 0.00054 0.00000 -0.00914 -0.00930 0.62559 D21 -2.69545 0.00081 0.00000 -0.00176 -0.00186 -2.69731 D22 -2.94343 0.00021 0.00000 0.00495 0.00485 -2.93859 D23 0.00940 0.00047 0.00000 0.01233 0.01229 0.02169 D24 -0.71244 -0.00021 0.00000 0.04874 0.04879 -0.66364 D25 1.37084 0.00077 0.00000 0.05707 0.05711 1.42795 D26 -2.89312 0.00247 0.00000 0.04532 0.04536 -2.84776 D27 2.84946 0.00010 0.00000 0.03569 0.03567 2.88513 D28 -1.35045 0.00108 0.00000 0.04403 0.04398 -1.30646 D29 0.66878 0.00278 0.00000 0.03228 0.03224 0.70101 D30 0.02945 -0.00002 0.00000 -0.00812 -0.00817 0.02128 D31 3.00466 0.00004 0.00000 -0.00976 -0.00971 2.99495 D32 -2.92380 -0.00028 0.00000 -0.01519 -0.01531 -2.93911 D33 0.05141 -0.00021 0.00000 -0.01683 -0.01685 0.03456 D34 -0.60275 0.00021 0.00000 -0.00905 -0.00892 -0.61167 D35 2.90321 0.00084 0.00000 0.01847 0.01859 2.92181 D36 2.70532 0.00013 0.00000 -0.00758 -0.00755 2.69776 D37 -0.07190 0.00077 0.00000 0.01994 0.01996 -0.05194 D38 0.47347 0.00007 0.00000 0.04682 0.04689 0.52036 D39 2.62422 -0.00012 0.00000 0.04107 0.04105 2.66527 D40 -1.64115 -0.00001 0.00000 0.04919 0.04927 -1.59188 D41 -3.02073 -0.00043 0.00000 0.02017 0.02024 -3.00049 D42 -0.86998 -0.00062 0.00000 0.01442 0.01440 -0.85558 D43 1.14783 -0.00052 0.00000 0.02254 0.02262 1.17045 D44 0.15979 -0.00015 0.00000 -0.06266 -0.06264 0.09715 D45 -1.90150 -0.00052 0.00000 -0.07600 -0.07593 -1.97743 D46 2.35055 -0.00188 0.00000 -0.07549 -0.07552 2.27504 D47 -1.98144 -0.00027 0.00000 -0.06075 -0.06069 -2.04212 D48 2.24046 -0.00065 0.00000 -0.07409 -0.07398 2.16647 D49 0.20933 -0.00201 0.00000 -0.07358 -0.07357 0.13576 D50 2.26557 0.00023 0.00000 -0.06961 -0.06963 2.19594 D51 0.20428 -0.00014 0.00000 -0.08294 -0.08292 0.12135 D52 -1.82685 -0.00150 0.00000 -0.08244 -0.08251 -1.90936 D53 0.66180 0.00090 0.00000 -0.00213 -0.00241 0.65938 D54 -1.54934 0.00285 0.00000 0.00164 0.00184 -1.54750 D55 2.68002 0.00172 0.00000 -0.00312 -0.00304 2.67699 Item Value Threshold Converged? Maximum Force 0.012790 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.127263 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy=-4.366068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783250 1.058067 -0.301780 2 6 0 -0.622746 0.943508 -0.289445 3 1 0 1.502901 0.240949 -0.203454 4 1 0 -1.185087 0.020749 -0.182042 5 6 0 1.104725 2.273551 -1.099413 6 8 0 2.135685 2.836071 -1.432003 7 6 0 -1.169408 2.086877 -1.069244 8 8 0 -2.290151 2.472693 -1.361475 9 8 0 -0.095734 2.858939 -1.553544 10 6 0 -1.357094 1.549502 1.629735 11 6 0 -0.776407 2.822164 1.661071 12 6 0 0.612616 2.896155 1.710650 13 6 0 1.333587 1.701602 1.699623 14 6 0 0.799615 0.488534 2.383990 15 6 0 -0.723474 0.445010 2.406779 16 1 0 -2.429329 1.435127 1.398618 17 1 0 -1.381497 3.722367 1.476941 18 1 0 1.127420 3.862435 1.598614 19 1 0 2.421890 1.724533 1.528288 20 1 0 1.203484 -0.431899 1.883218 21 1 0 -1.072650 0.549319 3.473592 22 1 0 -1.100977 -0.545148 2.052443 23 1 0 1.188686 0.484641 3.438950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410710 0.000000 3 H 1.093273 2.240393 0.000000 4 H 2.228164 1.085931 2.697077 0.000000 5 C 1.488947 2.325773 2.256713 3.340647 0.000000 6 O 2.503554 3.534993 2.940137 4.529455 1.220624 7 C 2.336733 1.488025 3.361291 2.248612 2.281981 8 O 3.545408 2.503576 4.550708 2.936709 3.410795 9 O 2.362767 2.354690 3.351455 3.335120 1.410680 10 C 2.924608 2.142369 3.640393 2.376806 3.746071 11 C 3.065510 2.712466 3.915912 3.378166 3.385249 12 C 2.730852 3.056031 3.392126 3.883552 2.919976 13 C 2.173160 2.891079 2.404970 3.565060 2.866026 14 C 2.745542 3.062249 2.692727 3.277558 3.926000 15 C 3.159485 2.743769 3.436816 2.663658 4.356519 16 H 3.654339 2.520910 4.410797 2.459083 4.408249 17 H 3.866326 3.379036 4.823251 4.061130 3.862379 18 H 3.405059 3.892041 4.062462 4.824622 3.131201 19 H 2.545284 3.630973 2.458556 4.340322 2.990177 20 H 2.677838 3.153939 2.212821 3.189900 4.028064 21 H 4.237525 3.810281 4.499914 3.695360 5.350356 22 H 3.415110 2.815890 3.533723 2.306564 4.769106 23 H 3.806082 4.170465 3.664045 4.354489 4.878933 6 7 8 9 10 6 O 0.000000 7 C 3.408302 0.000000 8 O 4.441289 1.220787 0.000000 9 O 2.234844 1.408333 2.236413 0.000000 10 C 4.819648 2.758349 3.266530 3.665913 0.000000 11 C 4.248245 2.854771 3.398431 3.286095 1.399231 12 C 3.492795 3.399757 4.247744 3.340375 2.387421 13 C 3.425998 3.752339 4.805870 3.737043 2.695882 14 C 4.675235 4.284458 5.245194 4.682377 2.519117 15 C 5.350534 3.870054 4.556941 4.680307 1.491701 16 H 5.551073 2.846493 2.951953 4.023452 1.102808 17 H 4.649521 3.033623 3.231709 3.403313 2.178367 18 H 3.354797 3.942777 4.730043 3.526927 3.394619 19 H 3.175021 4.447009 5.577975 4.137995 3.784395 20 H 4.747560 4.548833 5.583026 4.932436 3.247578 21 H 6.291861 4.796957 5.344113 5.617900 2.116856 22 H 5.835237 4.083768 4.709175 5.059789 2.152170 23 H 5.491104 5.334002 6.252899 5.675564 3.299724 11 12 13 14 15 11 C 0.000000 12 C 1.391876 0.000000 13 C 2.389397 1.395305 0.000000 14 C 2.907282 2.506989 1.491650 0.000000 15 C 2.491936 2.877124 2.512090 1.523882 0.000000 16 H 2.173684 3.389011 3.784330 3.506149 2.215098 17 H 1.100184 2.171114 3.391867 4.004706 3.469678 18 H 2.170397 1.100579 2.172995 3.479581 3.969602 19 H 3.384011 2.163198 1.101946 2.211718 3.507455 20 H 3.815527 3.384501 2.145335 1.122978 2.180884 21 H 2.922125 3.384631 3.203857 2.167096 1.127339 22 H 3.405481 3.859506 3.331587 2.188760 1.117351 23 H 3.533618 3.022297 2.127733 1.124425 2.173317 16 17 18 19 20 16 H 0.000000 17 H 2.517053 0.000000 18 H 4.310718 2.515768 0.000000 19 H 4.861574 4.296479 2.500244 0.000000 20 H 4.113144 4.909697 4.304427 2.502137 0.000000 21 H 2.632631 3.761679 4.396884 4.168590 2.944973 22 H 2.472548 4.315272 4.959688 4.223362 2.313440 23 H 4.261034 4.575827 3.847088 2.590126 1.805704 21 22 23 21 H 0.000000 22 H 1.793969 0.000000 23 H 2.262526 2.868000 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 0.310033 -0.739253 -1.035206 2 6 0 0.257238 0.670416 -1.047437 3 1 0 -0.093944 -1.411502 -1.796868 4 1 0 -0.193325 1.283624 -1.822172 5 6 0 1.510698 -1.113766 -0.238269 6 8 0 2.031113 -2.168336 0.088799 7 6 0 1.415334 1.166157 -0.255432 8 8 0 1.834568 2.268507 0.059826 9 8 0 2.155885 0.060025 0.204413 10 6 0 -1.284090 1.324268 0.289175 11 6 0 -0.828230 0.668987 1.438369 12 6 0 -0.848117 -0.722747 1.437843 13 6 0 -1.295095 -1.371591 0.286284 14 6 0 -2.389796 -0.782592 -0.538173 15 6 0 -2.424944 0.739512 -0.473508 16 1 0 -1.112351 2.406322 0.163282 17 1 0 -0.313421 1.223941 2.236743 18 1 0 -0.376580 -1.290975 2.253957 19 1 0 -1.129787 -2.455209 0.173462 20 1 0 -2.278951 -1.120082 -1.603487 21 1 0 -3.370583 1.057773 0.051250 22 1 0 -2.474764 1.182642 -1.498021 23 1 0 -3.367007 -1.194456 -0.164331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583998 0.8607619 0.6535026 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 422.8851898209 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= 12.535280 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.401592 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.286302 Diff=-0.885D+00 RMSDP= 0.241D-02. It= 4 PL= 0.358D-02 DiagD=F ESCF= -1.423765 Diff=-0.137D+00 RMSDP= 0.292D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.384507 Diff= 0.393D-01 RMSDP= 0.128D-03. It= 6 PL= 0.701D-03 DiagD=F ESCF= -1.384904 Diff=-0.397D-03 RMSDP= 0.133D-03. It= 7 PL= 0.678D-04 DiagD=F ESCF= -1.385169 Diff=-0.266D-03 RMSDP= 0.219D-04. It= 8 PL= 0.549D-04 DiagD=F ESCF= -1.385057 Diff= 0.113D-03 RMSDP= 0.163D-04. It= 9 PL= 0.375D-04 DiagD=F ESCF= -1.385061 Diff=-0.424D-05 RMSDP= 0.323D-04. It= 10 PL= 0.945D-05 DiagD=F ESCF= -1.385072 Diff=-0.107D-04 RMSDP= 0.428D-05. It= 11 PL= 0.809D-05 DiagD=F ESCF= -1.385066 Diff= 0.562D-05 RMSDP= 0.323D-05. 3-point extrapolation. It= 12 PL= 0.591D-05 DiagD=F ESCF= -1.385066 Diff=-0.165D-06 RMSDP= 0.845D-05. It= 13 PL= 0.237D-04 DiagD=F ESCF= -1.385066 Diff=-0.707D-07 RMSDP= 0.372D-05. It= 14 PL= 0.653D-05 DiagD=F ESCF= -1.385066 Diff= 0.142D-06 RMSDP= 0.280D-05. It= 15 PL= 0.499D-05 DiagD=F ESCF= -1.385066 Diff=-0.124D-06 RMSDP= 0.849D-05. It= 16 PL= 0.762D-06 DiagD=F ESCF= -1.385067 Diff=-0.652D-06 RMSDP= 0.719D-07. It= 17 PL= 0.411D-06 DiagD=F ESCF= -1.385066 Diff= 0.487D-06 RMSDP= 0.525D-07. Energy= -0.050901249228 NIter= 18. Dipole moment= -2.301898 -0.082620 -0.761295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002091772 0.002915721 0.004197109 2 6 0.000769899 0.002542703 0.003127674 3 1 -0.000575302 0.000567316 -0.001094033 4 1 -0.002435280 -0.004773042 -0.000674453 5 6 0.000258907 -0.000314564 -0.000463104 6 8 -0.000391891 -0.000242826 -0.000003593 7 6 0.001811195 -0.000707615 -0.002132431 8 8 0.000308732 -0.000195776 -0.000281909 9 8 0.000775904 0.000864563 0.000755210 10 6 0.000121911 0.000980559 -0.000166429 11 6 -0.003742837 -0.003134883 -0.001056826 12 6 0.003078156 -0.000206303 0.000018657 13 6 0.002946560 -0.000296894 -0.001496330 14 6 -0.001669579 0.001050419 -0.004330608 15 6 -0.000073484 0.002963938 0.002398916 16 1 -0.000025239 0.000706862 0.000928516 17 1 -0.000197308 0.000081372 0.000518066 18 1 -0.000027051 0.000002289 -0.000458855 19 1 0.000691962 0.000007206 0.000969439 20 1 -0.000174025 -0.000421653 0.001119231 21 1 -0.000061685 -0.000100847 -0.000027263 22 1 0.000706318 -0.002339976 -0.001928696 23 1 -0.000004092 0.000051430 0.000081713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004773042 RMS 0.001648736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014591279 RMS 0.002566315 Search for a saddle point. Step number 31 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 21 22 24 25 26 27 28 29 30 31 Eigenvalues --- -0.20721 -0.00184 0.00358 0.00683 0.01188 Eigenvalues --- 0.01242 0.01445 0.01847 0.02693 0.02978 Eigenvalues --- 0.03432 0.04007 0.04299 0.04861 0.05017 Eigenvalues --- 0.05645 0.05910 0.06087 0.07631 0.08110 Eigenvalues --- 0.08603 0.09644 0.10339 0.10453 0.11248 Eigenvalues --- 0.11328 0.11535 0.12192 0.13574 0.15387 Eigenvalues --- 0.16983 0.17353 0.18438 0.22949 0.28922 Eigenvalues --- 0.29464 0.30553 0.31254 0.31988 0.33036 Eigenvalues --- 0.33179 0.34584 0.35457 0.36145 0.36377 Eigenvalues --- 0.36846 0.38158 0.38915 0.41149 0.41639 Eigenvalues --- 0.43069 0.45015 0.48397 0.54201 0.62402 Eigenvalues --- 0.71864 0.76414 0.92590 1.12906 1.19171 Eigenvalues --- 1.21075 1.50091 5.932531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23950 0.02502 0.01168 -0.02276 0.00785 R6 R7 R8 R9 R10 1 0.08685 0.00476 -0.00767 0.00392 0.00086 R11 R12 R13 R14 R15 1 0.21741 0.04775 0.01777 -0.20703 -0.00504 R16 R17 R18 R19 R20 1 0.19169 -0.00011 0.03989 0.00592 -0.03008 R21 R22 R23 R24 A1 1 0.00086 -0.00417 -0.00577 -0.03714 -0.01423 A2 A3 A4 A5 A6 1 -0.03656 -0.03077 -0.10160 -0.03999 0.06826 A7 A8 A9 A10 A11 1 -0.20634 -0.01910 0.02395 -0.00489 -0.01301 A12 A13 A14 A15 A16 1 0.02486 -0.01190 0.02863 -0.02893 -0.03769 A17 A18 A19 A20 A21 1 -0.01148 -0.06467 -0.00247 0.06333 -0.02927 A22 A23 A24 A25 A26 1 0.04969 -0.02660 -0.01605 -0.04331 -0.02551 A27 A28 A29 A30 A31 1 -0.05213 -0.01951 0.03938 -0.00887 0.03148 A32 A33 A34 A35 A36 1 0.01420 -0.04172 0.06913 -0.10376 0.03569 A37 A38 A39 D1 D2 1 0.03346 0.01520 -0.17176 0.05666 0.19348 D3 D4 D5 D6 D7 1 -0.12956 0.00726 0.02797 0.02235 -0.14043 D8 D9 D10 D11 D12 1 -0.14605 0.23468 0.04644 -0.07934 -0.03452 D13 D14 D15 D16 D17 1 0.10224 0.14706 -0.16040 -0.04380 -0.04836 D18 D19 D20 D21 D22 1 0.04776 0.08323 0.20956 0.19262 -0.00008 D23 D24 D25 D26 D27 1 -0.01702 -0.22577 -0.15997 -0.15686 -0.01773 D28 D29 D30 D31 D32 1 0.04807 0.05118 0.00775 -0.03643 0.03185 D33 D34 D35 D36 D37 1 -0.01233 -0.21878 0.03424 -0.18228 0.07074 D38 D39 D40 D41 D42 1 0.18584 0.12406 0.15225 -0.06297 -0.12475 D43 D44 D45 D46 D47 1 -0.09656 0.02333 -0.06160 -0.12033 0.09161 D48 D49 D50 D51 D52 1 0.00668 -0.05205 0.06096 -0.02397 -0.08270 D53 D54 D55 1 -0.03242 0.07498 0.00564 RFO step: Lambda0=3.040356720D-05 Lambda=-2.11096709D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.135 Iteration 1 RMS(Cart)= 0.03428380 RMS(Int)= 0.00073475 Iteration 2 RMS(Cart)= 0.00124288 RMS(Int)= 0.00015440 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00015440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66586 -0.00150 0.00000 0.00000 0.00012 2.66597 R2 2.06599 -0.00090 0.00000 -0.00035 -0.00035 2.06563 R3 2.81370 -0.00053 0.00000 -0.00315 -0.00305 2.81065 R4 2.05211 0.00466 0.00000 -0.00070 -0.00070 2.05141 R5 2.81196 0.00070 0.00000 0.00266 0.00262 2.81458 R6 4.35877 -0.00310 0.00000 0.04074 0.04074 4.39952 R7 2.30665 -0.00044 0.00000 0.00019 0.00019 2.30683 R8 2.66580 -0.00124 0.00000 -0.00279 -0.00283 2.66297 R9 2.30695 -0.00028 0.00000 -0.00001 -0.00001 2.30694 R10 2.66136 0.00031 0.00000 0.00035 0.00021 2.66157 R11 2.64416 -0.00214 0.00000 -0.00317 -0.00315 2.64101 R12 2.81891 -0.00066 0.00000 -0.00225 -0.00228 2.81663 R13 2.08401 -0.00024 0.00000 -0.00022 -0.00022 2.08378 R14 2.63026 0.00453 0.00000 0.00719 0.00724 2.63750 R15 2.07905 0.00009 0.00000 -0.00020 -0.00020 2.07884 R16 2.63674 0.00021 0.00000 0.00081 0.00083 2.63757 R17 2.07979 0.00004 0.00000 -0.00017 -0.00017 2.07962 R18 2.81881 0.00006 0.00000 0.00202 0.00202 2.82083 R19 2.08238 0.00053 0.00000 -0.00020 -0.00020 2.08218 R20 2.87972 0.00034 0.00000 -0.00143 -0.00147 2.87825 R21 2.12212 -0.00022 0.00000 -0.00174 -0.00174 2.12039 R22 2.12486 0.00008 0.00000 0.00046 0.00046 2.12532 R23 2.13036 -0.00002 0.00000 0.00047 0.00047 2.13083 R24 2.11149 0.00131 0.00000 0.00118 0.00118 2.11267 A1 2.20753 -0.00078 0.00000 -0.00157 -0.00144 2.20609 A2 1.86102 0.00173 0.00000 0.00745 0.00714 1.86816 A3 2.11320 -0.00108 0.00000 -0.00323 -0.00308 2.11011 A4 2.19689 0.00198 0.00000 -0.00506 -0.00486 2.19202 A5 1.87462 -0.00184 0.00000 -0.00854 -0.00896 1.86565 A6 2.11124 0.00025 0.00000 0.01045 0.01062 2.12186 A7 1.86023 -0.01381 0.00000 -0.02579 -0.02579 1.83444 A8 2.35256 0.00018 0.00000 0.00194 0.00207 2.35463 A9 1.90443 -0.00025 0.00000 -0.00297 -0.00351 1.90092 A10 2.02617 0.00007 0.00000 0.00120 0.00133 2.02750 A11 2.35400 -0.00037 0.00000 -0.00045 -0.00015 2.35385 A12 1.89797 0.00099 0.00000 0.00326 0.00255 1.90052 A13 2.03121 -0.00063 0.00000 -0.00279 -0.00249 2.02873 A14 1.88659 -0.00063 0.00000 -0.00057 -0.00159 1.88500 A15 2.07774 -0.00068 0.00000 0.00336 0.00322 2.08096 A16 2.09731 0.00042 0.00000 -0.00188 -0.00183 2.09548 A17 2.03238 0.00027 0.00000 -0.00132 -0.00125 2.03113 A18 2.05251 0.00056 0.00000 -0.00034 -0.00038 2.05214 A19 2.10856 -0.00031 0.00000 0.00010 0.00008 2.10864 A20 2.10753 -0.00023 0.00000 0.00236 0.00234 2.10986 A21 2.05993 0.00018 0.00000 0.00088 0.00087 2.06080 A22 2.10580 -0.00004 0.00000 0.00021 0.00022 2.10602 A23 2.10500 -0.00012 0.00000 -0.00063 -0.00063 2.10437 A24 2.10324 -0.00239 0.00000 -0.00843 -0.00859 2.09464 A25 2.08717 0.00138 0.00000 -0.00142 -0.00153 2.08564 A26 2.02840 0.00089 0.00000 0.00031 0.00020 2.02860 A27 1.96912 0.00204 0.00000 0.00253 0.00236 1.97148 A28 1.91052 -0.00047 0.00000 0.00463 0.00466 1.91518 A29 1.88536 -0.00027 0.00000 -0.00916 -0.00907 1.87629 A30 1.92060 -0.00051 0.00000 -0.00622 -0.00616 1.91444 A31 1.90891 -0.00091 0.00000 0.00091 0.00094 1.90985 A32 1.86618 0.00002 0.00000 0.00758 0.00757 1.87375 A33 1.97752 -0.00002 0.00000 0.00270 0.00253 1.98005 A34 1.86802 -0.00023 0.00000 0.00135 0.00136 1.86938 A35 1.92563 0.00099 0.00000 0.00537 0.00546 1.93110 A36 1.89767 0.00105 0.00000 0.00496 0.00499 1.90266 A37 1.93719 -0.00352 0.00000 -0.00423 -0.00420 1.93299 A38 1.85193 0.00202 0.00000 -0.01086 -0.01088 1.84105 A39 1.67309 -0.01459 0.00000 0.01136 0.01136 1.68445 D1 -0.00261 0.00093 0.00000 -0.02262 -0.02259 -0.02520 D2 -2.67548 0.00019 0.00000 -0.01858 -0.01855 -2.69403 D3 2.66743 0.00047 0.00000 -0.01734 -0.01730 2.65013 D4 -0.00544 -0.00027 0.00000 -0.01330 -0.01327 -0.01871 D5 -3.13800 0.00021 0.00000 -0.05940 -0.05945 3.08574 D6 -0.00503 0.00041 0.00000 -0.03225 -0.03219 -0.03723 D7 -0.43698 -0.00018 0.00000 -0.05415 -0.05419 -0.49118 D8 2.69598 0.00001 0.00000 -0.02699 -0.02694 2.66904 D9 1.34325 -0.00671 0.00000 -0.03407 -0.03395 1.30930 D10 -2.32506 -0.00629 0.00000 -0.04392 -0.04404 -2.36910 D11 -3.12899 0.00035 0.00000 0.07228 0.07221 -3.05678 D12 0.01421 0.00005 0.00000 0.05468 0.05464 0.06886 D13 0.45367 -0.00095 0.00000 0.08074 0.08074 0.53441 D14 -2.68632 -0.00124 0.00000 0.06314 0.06318 -2.62314 D15 0.24143 -0.01154 0.00000 0.03790 0.03790 0.27932 D16 0.01398 -0.00038 0.00000 0.06673 0.06657 0.08055 D17 -3.13443 -0.00022 0.00000 0.08820 0.08809 -3.04634 D18 -0.01731 0.00020 0.00000 -0.07479 -0.07493 -0.09224 D19 3.12555 -0.00003 0.00000 -0.08871 -0.08881 3.03674 D20 0.62559 0.00039 0.00000 -0.00092 -0.00095 0.62465 D21 -2.69731 0.00051 0.00000 0.01232 0.01232 -2.68500 D22 -2.93859 0.00047 0.00000 -0.00081 -0.00085 -2.93944 D23 0.02169 0.00059 0.00000 0.01242 0.01241 0.03410 D24 -0.66364 -0.00047 0.00000 0.02537 0.02536 -0.63828 D25 1.42795 0.00067 0.00000 0.03407 0.03403 1.46198 D26 -2.84776 0.00344 0.00000 0.02471 0.02469 -2.82307 D27 2.88513 -0.00059 0.00000 0.02546 0.02546 2.91059 D28 -1.30646 0.00054 0.00000 0.03416 0.03413 -1.27234 D29 0.70101 0.00331 0.00000 0.02480 0.02479 0.72580 D30 0.02128 0.00010 0.00000 -0.00787 -0.00784 0.01344 D31 2.99495 0.00022 0.00000 -0.00478 -0.00475 2.99021 D32 -2.93911 -0.00002 0.00000 -0.02086 -0.02087 -2.95998 D33 0.03456 0.00010 0.00000 -0.01776 -0.01777 0.01679 D34 -0.61167 0.00061 0.00000 -0.00480 -0.00475 -0.61643 D35 2.92181 0.00077 0.00000 0.02294 0.02292 2.94473 D36 2.69776 0.00048 0.00000 -0.00798 -0.00793 2.68983 D37 -0.05194 0.00064 0.00000 0.01976 0.01974 -0.03220 D38 0.52036 -0.00042 0.00000 0.02951 0.02948 0.54984 D39 2.66527 -0.00001 0.00000 0.02664 0.02659 2.69186 D40 -1.59188 -0.00039 0.00000 0.03306 0.03303 -1.55885 D41 -3.00049 -0.00044 0.00000 0.00238 0.00238 -2.99810 D42 -0.85558 -0.00003 0.00000 -0.00050 -0.00050 -0.85608 D43 1.17045 -0.00041 0.00000 0.00593 0.00594 1.17639 D44 0.09715 0.00016 0.00000 -0.03791 -0.03796 0.05920 D45 -1.97743 -0.00024 0.00000 -0.04465 -0.04468 -2.02211 D46 2.27504 -0.00132 0.00000 -0.03203 -0.03207 2.24297 D47 -2.04212 -0.00029 0.00000 -0.04110 -0.04111 -2.08324 D48 2.16647 -0.00069 0.00000 -0.04785 -0.04783 2.11864 D49 0.13576 -0.00177 0.00000 -0.03523 -0.03523 0.10053 D50 2.19594 0.00053 0.00000 -0.04722 -0.04726 2.14868 D51 0.12135 0.00012 0.00000 -0.05396 -0.05398 0.06738 D52 -1.90936 -0.00096 0.00000 -0.04135 -0.04137 -1.95073 D53 0.65938 -0.00012 0.00000 -0.02300 -0.02305 0.63633 D54 -1.54750 0.00178 0.00000 -0.02741 -0.02732 -1.57482 D55 2.67699 0.00120 0.00000 -0.02471 -0.02475 2.65224 Item Value Threshold Converged? Maximum Force 0.014591 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.152795 0.001800 NO RMS Displacement 0.034291 0.001200 NO Predicted change in Energy=-3.564221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759462 1.043768 -0.299271 2 6 0 -0.648006 0.947392 -0.303659 3 1 0 1.465827 0.217863 -0.181931 4 1 0 -1.218685 0.028501 -0.212002 5 6 0 1.116407 2.246462 -1.098194 6 8 0 2.158466 2.818228 -1.376340 7 6 0 -1.158888 2.108043 -1.084834 8 8 0 -2.266314 2.553549 -1.340644 9 8 0 -0.064010 2.822922 -1.608194 10 6 0 -1.360816 1.539823 1.642835 11 6 0 -0.789710 2.815108 1.668735 12 6 0 0.603218 2.898897 1.695632 13 6 0 1.333288 1.709442 1.678397 14 6 0 0.811897 0.502987 2.386086 15 6 0 -0.709604 0.435138 2.402551 16 1 0 -2.436104 1.420345 1.429752 17 1 0 -1.406436 3.712107 1.509960 18 1 0 1.109666 3.868311 1.573876 19 1 0 2.421802 1.743340 1.510950 20 1 0 1.226540 -0.424411 1.909616 21 1 0 -1.069114 0.508906 3.468742 22 1 0 -1.065789 -0.559013 2.035577 23 1 0 1.196214 0.538040 3.442472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410771 0.000000 3 H 1.093087 2.239491 0.000000 4 H 2.225185 1.085558 2.691351 0.000000 5 C 1.487334 2.330671 2.253186 3.340261 0.000000 6 O 2.503197 3.539344 2.944190 4.532484 1.220724 7 C 2.330206 1.489412 3.358146 2.256083 2.279541 8 O 3.538251 2.504795 4.552683 2.957571 3.405273 9 O 2.357281 2.358066 3.340802 3.330378 1.409181 10 C 2.917778 2.155901 3.614867 2.396814 3.761544 11 C 3.067675 2.720070 3.906161 3.389155 3.407717 12 C 2.728654 3.061225 3.384860 3.898406 2.914532 13 C 2.164156 2.904271 2.388136 3.593290 2.836351 14 C 2.739770 3.092498 2.665264 3.331436 3.908023 15 C 3.135033 2.754954 3.385153 2.694514 4.344011 16 H 3.652804 2.534895 4.389596 2.472791 4.437715 17 H 3.883873 3.392356 4.829299 4.070548 3.913479 18 H 3.407252 3.891827 4.066384 4.832672 3.125763 19 H 2.555323 3.653774 2.471196 4.377486 2.960544 20 H 2.693120 3.208481 2.200987 3.268871 4.024005 21 H 4.222285 3.821074 4.453992 3.714974 5.352804 22 H 3.369268 2.813507 3.453978 2.328124 4.738480 23 H 3.800942 4.195499 3.648493 4.409824 4.852085 6 7 8 9 10 6 O 0.000000 7 C 3.405022 0.000000 8 O 4.432833 1.220781 0.000000 9 O 2.234542 1.408444 2.234790 0.000000 10 C 4.809894 2.793533 3.278523 3.727900 0.000000 11 C 4.238424 2.866772 3.362312 3.356333 1.397564 12 C 3.444171 3.385478 4.191951 3.371384 2.388996 13 C 3.352871 3.742362 4.773286 3.740851 2.699672 14 C 4.618381 4.302034 5.250592 4.701446 2.519551 15 C 5.308951 3.893883 4.574114 4.712152 1.490494 16 H 5.562221 2.902991 2.998012 4.101605 1.102689 17 H 4.673144 3.060598 3.194932 3.509364 2.176823 18 H 3.302489 3.913262 4.649760 3.549073 3.395570 19 H 3.092115 4.437617 5.546753 4.132048 3.790385 20 H 4.709639 4.590242 5.624275 4.958395 3.259417 21 H 6.262991 4.827044 5.361347 5.669231 2.117030 22 H 5.782971 4.105950 4.746385 5.071303 2.155551 23 H 5.417208 5.339281 6.239358 5.684899 3.283393 11 12 13 14 15 11 C 0.000000 12 C 1.395705 0.000000 13 C 2.393681 1.395744 0.000000 14 C 2.902696 2.502131 1.492717 0.000000 15 C 2.491818 2.879816 2.514290 1.523103 0.000000 16 H 2.170965 3.390323 3.788630 3.507939 2.213091 17 H 1.100077 2.175889 3.397812 3.998382 3.467105 18 H 2.173905 1.100490 2.172936 3.474732 3.972798 19 H 3.389306 2.162561 1.101840 2.212721 3.508853 20 H 3.823319 3.388022 2.148996 1.122060 2.174963 21 H 2.938819 3.413601 3.227716 2.170342 1.127586 22 H 3.405214 3.854645 3.320999 2.185499 1.117978 23 H 3.503580 2.996121 2.122011 1.124668 2.173515 16 17 18 19 20 16 H 0.000000 17 H 2.513727 0.000000 18 H 4.311124 2.521756 0.000000 19 H 4.869310 4.304818 2.498233 0.000000 20 H 4.128966 4.919661 4.307417 2.507335 0.000000 21 H 2.618561 3.769763 4.429808 4.188469 2.927794 22 H 2.482467 4.316802 4.954490 4.211811 2.299730 23 H 4.245379 4.536860 3.819666 2.585652 1.810215 21 22 23 21 H 0.000000 22 H 1.787295 0.000000 23 H 2.265668 2.880892 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 0.300565 -0.725618 -1.036017 2 6 0 0.270053 0.684644 -1.058498 3 1 0 -0.124809 -1.395692 -1.787612 4 1 0 -0.165072 1.294769 -1.843895 5 6 0 1.498074 -1.123099 -0.248525 6 8 0 1.972019 -2.185134 0.122453 7 6 0 1.436496 1.155576 -0.261014 8 8 0 1.845014 2.245848 0.106035 9 8 0 2.191657 0.038464 0.145814 10 6 0 -1.300832 1.336631 0.266321 11 6 0 -0.838056 0.707915 1.425519 12 6 0 -0.833132 -0.687636 1.445685 13 6 0 -1.273209 -1.362608 0.306016 14 6 0 -2.387588 -0.799152 -0.511836 15 6 0 -2.426274 0.723361 -0.494502 16 1 0 -1.147881 2.419701 0.126716 17 1 0 -0.347355 1.285935 2.222559 18 1 0 -0.350772 -1.235384 2.269322 19 1 0 -1.107292 -2.448533 0.220637 20 1 0 -2.302612 -1.163140 -1.569810 21 1 0 -3.382651 1.060963 -0.001734 22 1 0 -2.466747 1.130460 -1.534938 23 1 0 -3.350916 -1.202580 -0.094554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592108 0.8615928 0.6543346 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 422.8417296984 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= 12.642063 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.377269 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.276015 Diff=-0.899D+00 RMSDP= 0.246D-02. It= 4 PL= 0.388D-02 DiagD=F ESCF= -1.418124 Diff=-0.142D+00 RMSDP= 0.305D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -1.377758 Diff= 0.404D-01 RMSDP= 0.135D-03. It= 6 PL= 0.879D-03 DiagD=F ESCF= -1.378201 Diff=-0.443D-03 RMSDP= 0.141D-03. It= 7 PL= 0.205D-03 DiagD=F ESCF= -1.378506 Diff=-0.305D-03 RMSDP= 0.206D-04. It= 8 PL= 0.121D-03 DiagD=F ESCF= -1.378373 Diff= 0.133D-03 RMSDP= 0.150D-04. It= 9 PL= 0.797D-04 DiagD=F ESCF= -1.378377 Diff=-0.385D-05 RMSDP= 0.339D-04. It= 10 PL= 0.736D-05 DiagD=F ESCF= -1.378389 Diff=-0.118D-04 RMSDP= 0.263D-05. It= 11 PL= 0.538D-05 DiagD=F ESCF= -1.378382 Diff= 0.738D-05 RMSDP= 0.194D-05. It= 12 PL= 0.359D-05 DiagD=F ESCF= -1.378382 Diff=-0.605D-07 RMSDP= 0.412D-05. It= 13 PL= 0.107D-05 DiagD=F ESCF= -1.378382 Diff=-0.170D-06 RMSDP= 0.454D-06. It= 14 PL= 0.828D-06 DiagD=F ESCF= -1.378382 Diff= 0.962D-07 RMSDP= 0.342D-06. 3-point extrapolation. It= 15 PL= 0.570D-06 DiagD=F ESCF= -1.378382 Diff=-0.183D-08 RMSDP= 0.823D-06. It= 16 PL= 0.216D-05 DiagD=F ESCF= -1.378382 Diff=-0.105D-08 RMSDP= 0.401D-06. It= 17 PL= 0.646D-06 DiagD=F ESCF= -1.378382 Diff= 0.190D-08 RMSDP= 0.302D-06. It= 18 PL= 0.480D-06 DiagD=F ESCF= -1.378382 Diff=-0.141D-08 RMSDP= 0.886D-06. It= 19 PL= 0.829D-07 DiagD=F ESCF= -1.378382 Diff=-0.716D-08 RMSDP= 0.208D-07. Energy= -0.050655586032 NIter= 20. Dipole moment= -2.288709 -0.050382 -0.785469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056932 0.000596056 0.004338066 2 6 0.003354544 0.005001144 0.003530251 3 1 -0.000454607 -0.000154980 -0.001558258 4 1 -0.003334738 -0.003764887 0.000018242 5 6 0.000457217 0.000422595 -0.000282611 6 8 -0.000162484 -0.001090358 -0.001215152 7 6 -0.000433930 -0.001816267 -0.001915583 8 8 0.000234415 -0.000989717 -0.001197936 9 8 -0.000069352 0.002824454 0.002217974 10 6 -0.000674547 0.000587169 -0.000755372 11 6 0.000574108 -0.002601596 -0.000625248 12 6 -0.000403373 -0.000490101 -0.000297423 13 6 0.000917229 0.000359060 0.000641285 14 6 -0.001428609 0.001763436 -0.004054658 15 6 -0.000523617 0.001578600 0.002650786 16 1 0.000014154 0.000489784 0.000554741 17 1 0.000190527 0.000067921 -0.000122062 18 1 -0.000240806 0.000039027 -0.000467840 19 1 0.000550843 -0.000339999 -0.000096742 20 1 0.000667884 -0.000490429 0.001223360 21 1 0.000396606 0.000591202 0.000079348 22 1 0.000461741 -0.001852877 -0.002727582 23 1 -0.000036274 -0.000729236 0.000062413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005001144 RMS 0.001611963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015939283 RMS 0.002135465 Search for a saddle point. Step number 32 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 Eigenvalues --- -0.20694 0.00217 0.00549 0.01052 0.01178 Eigenvalues --- 0.01197 0.01453 0.01851 0.02730 0.02977 Eigenvalues --- 0.03464 0.04005 0.04299 0.04873 0.05045 Eigenvalues --- 0.05656 0.05906 0.06087 0.07637 0.08112 Eigenvalues --- 0.08576 0.09634 0.10316 0.10390 0.11232 Eigenvalues --- 0.11328 0.11559 0.12187 0.13570 0.15432 Eigenvalues --- 0.16971 0.17352 0.18385 0.23006 0.28941 Eigenvalues --- 0.29464 0.30538 0.31280 0.32016 0.33050 Eigenvalues --- 0.33167 0.34665 0.35455 0.36153 0.36426 Eigenvalues --- 0.36859 0.38291 0.38886 0.41197 0.41606 Eigenvalues --- 0.43036 0.44992 0.48388 0.54234 0.62434 Eigenvalues --- 0.71797 0.76449 0.92639 1.13025 1.19171 Eigenvalues --- 1.21084 1.50132 5.933721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23916 0.02489 0.01081 -0.02297 0.00852 R6 R7 R8 R9 R10 1 0.09614 0.00476 -0.00776 0.00399 0.00069 R11 R12 R13 R14 R15 1 0.21701 0.04759 0.01772 -0.20561 -0.00505 R16 R17 R18 R19 R20 1 0.19169 -0.00013 0.03995 0.00585 -0.03045 R21 R22 R23 R24 A1 1 0.00063 -0.00405 -0.00565 -0.03686 -0.01484 A2 A3 A4 A5 A6 1 -0.03509 -0.03005 -0.10189 -0.04090 0.06808 A7 A8 A9 A10 A11 1 -0.20980 -0.01899 0.02396 -0.00494 -0.01357 A12 A13 A14 A15 A16 1 0.02677 -0.01269 0.02935 -0.02839 -0.03753 A17 A18 A19 A20 A21 1 -0.01183 -0.06458 -0.00224 0.06355 -0.02896 A22 A23 A24 A25 A26 1 0.04983 -0.02688 -0.01964 -0.04564 -0.02750 A27 A28 A29 A30 A31 1 -0.05171 -0.01883 0.03803 -0.00983 0.03174 A32 A33 A34 A35 A36 1 0.01505 -0.04058 0.06855 -0.10308 0.03582 A37 A38 A39 D1 D2 1 0.03332 0.01400 -0.17150 0.05526 0.19067 D3 D4 D5 D6 D7 1 -0.13003 0.00538 0.02241 0.02057 -0.14554 D8 D9 D10 D11 D12 1 -0.14738 0.23063 0.04078 -0.07245 -0.02943 D13 D14 D15 D16 D17 1 0.11070 0.15372 -0.15629 -0.03700 -0.03821 D18 D19 D20 D21 D22 1 0.03898 0.07288 0.21007 0.19432 0.00091 D23 D24 D25 D26 D27 1 -0.01485 -0.22380 -0.15703 -0.15501 -0.01625 D28 D29 D30 D31 D32 1 0.05053 0.05254 0.00876 -0.03501 0.03121 D33 D34 D35 D36 D37 1 -0.01256 -0.21955 0.03611 -0.18337 0.07229 D38 D39 D40 D41 D42 1 0.18916 0.12652 0.15560 -0.06275 -0.12539 D43 D44 D45 D46 D47 1 -0.09631 0.02073 -0.06467 -0.12137 0.08834 D48 D49 D50 D51 D52 1 0.00294 -0.05376 0.05720 -0.02821 -0.08490 D53 D54 D55 1 -0.03450 0.07113 0.00351 RFO step: Lambda0=7.933193968D-05 Lambda=-1.30908446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.04312868 RMS(Int)= 0.00116446 Iteration 2 RMS(Cart)= 0.00272154 RMS(Int)= 0.00015401 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00015400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66597 -0.00039 0.00000 -0.00288 -0.00279 2.66319 R2 2.06563 -0.00034 0.00000 0.00021 0.00021 2.06585 R3 2.81065 0.00074 0.00000 0.00221 0.00236 2.81302 R4 2.05141 0.00523 0.00000 0.00638 0.00638 2.05779 R5 2.81458 0.00006 0.00000 -0.00250 -0.00261 2.81197 R6 4.39952 -0.00351 0.00000 -0.12634 -0.12634 4.27317 R7 2.30683 -0.00037 0.00000 -0.00037 -0.00037 2.30646 R8 2.66297 0.00036 0.00000 -0.00071 -0.00070 2.66226 R9 2.30694 -0.00032 0.00000 -0.00020 -0.00020 2.30674 R10 2.66157 0.00047 0.00000 0.00234 0.00218 2.66376 R11 2.64101 -0.00166 0.00000 -0.00540 -0.00538 2.63564 R12 2.81663 -0.00018 0.00000 -0.00002 0.00000 2.81662 R13 2.08378 -0.00017 0.00000 -0.00088 -0.00088 2.08290 R14 2.63750 0.00005 0.00000 0.00397 0.00398 2.64148 R15 2.07884 -0.00003 0.00000 0.00025 0.00025 2.07909 R16 2.63757 -0.00036 0.00000 -0.00163 -0.00164 2.63593 R17 2.07962 -0.00002 0.00000 0.00000 0.00000 2.07962 R18 2.82083 -0.00046 0.00000 0.00058 0.00055 2.82138 R19 2.08218 0.00055 0.00000 0.00076 0.00076 2.08294 R20 2.87825 0.00001 0.00000 -0.00120 -0.00122 2.87703 R21 2.12039 0.00013 0.00000 0.00086 0.00086 2.12124 R22 2.12532 0.00002 0.00000 0.00081 0.00081 2.12613 R23 2.13083 -0.00001 0.00000 -0.00142 -0.00142 2.12941 R24 2.11267 0.00034 0.00000 0.00519 0.00519 2.11786 A1 2.20609 -0.00040 0.00000 -0.00106 -0.00100 2.20509 A2 1.86816 -0.00007 0.00000 0.00097 0.00062 1.86878 A3 2.11011 -0.00007 0.00000 -0.00751 -0.00740 2.10272 A4 2.19202 0.00139 0.00000 -0.00761 -0.00736 2.18467 A5 1.86565 0.00017 0.00000 0.00173 0.00122 1.86687 A6 2.12186 -0.00161 0.00000 0.00426 0.00449 2.12635 A7 1.83444 -0.01019 0.00000 0.02899 0.02899 1.86343 A8 2.35463 -0.00008 0.00000 -0.00117 -0.00104 2.35359 A9 1.90092 0.00012 0.00000 0.00063 0.00020 1.90112 A10 2.02750 -0.00003 0.00000 0.00084 0.00097 2.02847 A11 2.35385 -0.00013 0.00000 -0.00065 -0.00030 2.35355 A12 1.90052 0.00026 0.00000 0.00267 0.00188 1.90240 A13 2.02873 -0.00013 0.00000 -0.00184 -0.00149 2.02724 A14 1.88500 -0.00035 0.00000 0.00140 0.00040 1.88540 A15 2.08096 -0.00058 0.00000 0.00271 0.00268 2.08364 A16 2.09548 0.00033 0.00000 0.00174 0.00174 2.09722 A17 2.03113 0.00038 0.00000 -0.00097 -0.00098 2.03015 A18 2.05214 0.00081 0.00000 0.00362 0.00358 2.05572 A19 2.10864 -0.00020 0.00000 0.00109 0.00110 2.10974 A20 2.10986 -0.00062 0.00000 -0.00477 -0.00475 2.10511 A21 2.06080 0.00014 0.00000 0.00216 0.00208 2.06288 A22 2.10602 -0.00028 0.00000 -0.00307 -0.00304 2.10299 A23 2.10437 0.00013 0.00000 0.00054 0.00059 2.10496 A24 2.09464 -0.00077 0.00000 0.00425 0.00408 2.09873 A25 2.08564 0.00077 0.00000 0.00395 0.00397 2.08961 A26 2.02860 0.00015 0.00000 -0.00153 -0.00154 2.02706 A27 1.97148 0.00063 0.00000 0.00654 0.00641 1.97790 A28 1.91518 -0.00045 0.00000 -0.00183 -0.00181 1.91337 A29 1.87629 0.00059 0.00000 0.00233 0.00236 1.87865 A30 1.91444 0.00045 0.00000 0.00164 0.00169 1.91613 A31 1.90985 -0.00074 0.00000 -0.00176 -0.00176 1.90809 A32 1.87375 -0.00054 0.00000 -0.00768 -0.00769 1.86606 A33 1.98005 -0.00004 0.00000 -0.00132 -0.00140 1.97865 A34 1.86938 0.00038 0.00000 0.00112 0.00116 1.87054 A35 1.93110 -0.00090 0.00000 -0.01061 -0.01060 1.92049 A36 1.90266 0.00025 0.00000 0.00103 0.00102 1.90368 A37 1.93299 -0.00168 0.00000 -0.00023 -0.00025 1.93274 A38 1.84105 0.00227 0.00000 0.01124 0.01124 1.85228 A39 1.68445 -0.01594 0.00000 0.02129 0.02129 1.70574 D1 -0.02520 0.00074 0.00000 0.04217 0.04222 0.01702 D2 -2.69403 0.00136 0.00000 0.04391 0.04396 -2.65007 D3 2.65013 -0.00046 0.00000 0.02345 0.02343 2.67356 D4 -0.01871 0.00016 0.00000 0.02518 0.02518 0.00647 D5 3.08574 0.00124 0.00000 0.04167 0.04168 3.12742 D6 -0.03723 0.00064 0.00000 0.02063 0.02067 -0.01655 D7 -0.49118 0.00002 0.00000 0.02609 0.02611 -0.46507 D8 2.66904 -0.00059 0.00000 0.00505 0.00510 2.67414 D9 1.30930 -0.00297 0.00000 0.03877 0.03887 1.34817 D10 -2.36910 -0.00307 0.00000 0.03551 0.03540 -2.33369 D11 -3.05678 -0.00063 0.00000 -0.07770 -0.07770 -3.13449 D12 0.06886 -0.00090 0.00000 -0.06322 -0.06323 0.00563 D13 0.53441 -0.00100 0.00000 -0.07218 -0.07216 0.46224 D14 -2.62314 -0.00128 0.00000 -0.05770 -0.05769 -2.68083 D15 0.27932 -0.00699 0.00000 -0.06806 -0.06806 0.21127 D16 0.08055 -0.00124 0.00000 -0.06054 -0.06050 0.02005 D17 -3.04634 -0.00171 0.00000 -0.07712 -0.07708 -3.12342 D18 -0.09224 0.00133 0.00000 0.07620 0.07621 -0.01603 D19 3.03674 0.00111 0.00000 0.08764 0.08765 3.12439 D20 0.62465 -0.00009 0.00000 -0.01000 -0.01000 0.61465 D21 -2.68500 -0.00024 0.00000 -0.01090 -0.01091 -2.69591 D22 -2.93944 0.00037 0.00000 -0.00099 -0.00097 -2.94041 D23 0.03410 0.00023 0.00000 -0.00189 -0.00189 0.03222 D24 -0.63828 -0.00007 0.00000 -0.00086 -0.00082 -0.63910 D25 1.46198 0.00048 0.00000 0.00039 0.00039 1.46237 D26 -2.82307 0.00292 0.00000 0.00891 0.00891 -2.81416 D27 2.91059 -0.00051 0.00000 -0.01015 -0.01011 2.90048 D28 -1.27234 0.00003 0.00000 -0.00890 -0.00890 -1.28124 D29 0.72580 0.00247 0.00000 -0.00038 -0.00039 0.72542 D30 0.01344 0.00003 0.00000 -0.00072 -0.00074 0.01270 D31 2.99021 -0.00007 0.00000 -0.00316 -0.00318 2.98703 D32 -2.95998 0.00013 0.00000 -0.00041 -0.00042 -2.96040 D33 0.01679 0.00004 0.00000 -0.00285 -0.00286 0.01394 D34 -0.61643 0.00050 0.00000 0.02486 0.02486 -0.59156 D35 2.94473 0.00004 0.00000 0.00732 0.00729 2.95202 D36 2.68983 0.00063 0.00000 0.02765 0.02766 2.71749 D37 -0.03220 0.00017 0.00000 0.01011 0.01009 -0.02212 D38 0.54984 -0.00079 0.00000 -0.03415 -0.03417 0.51567 D39 2.69186 -0.00010 0.00000 -0.02880 -0.02882 2.66304 D40 -1.55885 -0.00066 0.00000 -0.03760 -0.03760 -1.59645 D41 -2.99810 -0.00019 0.00000 -0.01595 -0.01598 -3.01408 D42 -0.85608 0.00050 0.00000 -0.01060 -0.01063 -0.86671 D43 1.17639 -0.00006 0.00000 -0.01939 -0.01940 1.15699 D44 0.05920 0.00048 0.00000 0.02090 0.02091 0.08010 D45 -2.02211 -0.00015 0.00000 0.01961 0.01963 -2.00248 D46 2.24297 -0.00209 0.00000 0.00555 0.00556 2.24852 D47 -2.08324 0.00029 0.00000 0.01749 0.01749 -2.06575 D48 2.11864 -0.00034 0.00000 0.01621 0.01622 2.13486 D49 0.10053 -0.00228 0.00000 0.00214 0.00214 0.10267 D50 2.14868 0.00112 0.00000 0.02688 0.02686 2.17554 D51 0.06738 0.00049 0.00000 0.02559 0.02558 0.09296 D52 -1.95073 -0.00145 0.00000 0.01153 0.01151 -1.93923 D53 0.63633 -0.00090 0.00000 0.04056 0.04057 0.67690 D54 -1.57482 0.00110 0.00000 0.05045 0.05047 -1.52436 D55 2.65224 0.00036 0.00000 0.04289 0.04287 2.69510 Item Value Threshold Converged? Maximum Force 0.015939 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.228775 0.001800 NO RMS Displacement 0.042724 0.001200 NO Predicted change in Energy=-6.685372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773284 1.070102 -0.287686 2 6 0 -0.629609 0.935900 -0.288267 3 1 0 1.501487 0.260486 -0.191118 4 1 0 -1.169985 -0.002822 -0.176136 5 6 0 1.096415 2.285126 -1.084673 6 8 0 2.125903 2.863863 -1.392743 7 6 0 -1.173240 2.063057 -1.093391 8 8 0 -2.292296 2.432486 -1.411645 9 8 0 -0.101934 2.847091 -1.567269 10 6 0 -1.360689 1.567643 1.649710 11 6 0 -0.768625 2.830253 1.672535 12 6 0 0.627379 2.894854 1.702093 13 6 0 1.342892 1.697523 1.691380 14 6 0 0.795425 0.488065 2.374439 15 6 0 -0.726262 0.448691 2.402714 16 1 0 -2.437062 1.464491 1.435990 17 1 0 -1.368177 3.738101 1.508802 18 1 0 1.144649 3.857828 1.574842 19 1 0 2.433619 1.714025 1.533309 20 1 0 1.190290 -0.437294 1.876617 21 1 0 -1.076805 0.525556 3.470876 22 1 0 -1.104961 -0.534529 2.020767 23 1 0 1.187612 0.485250 3.428965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409297 0.000000 3 H 1.093198 2.237676 0.000000 4 H 2.222589 1.088935 2.684458 0.000000 5 C 1.488585 2.331058 2.249820 3.346149 0.000000 6 O 2.503659 3.539739 2.934514 4.534412 1.220528 7 C 2.328964 1.488032 3.349257 2.260358 2.280510 8 O 3.537959 2.503253 4.538729 2.952421 3.407637 9 O 2.358184 2.359436 3.339951 3.346340 1.408809 10 C 2.924875 2.165487 3.645458 2.415873 3.745529 11 C 3.052553 2.729953 3.902603 3.406609 3.373089 12 C 2.703744 3.062524 3.359793 3.892915 2.890990 13 C 2.152862 2.896521 2.373610 3.562771 2.848244 14 C 2.725099 3.053078 2.670655 3.257183 3.909664 15 C 3.142139 2.736438 3.424361 2.655414 4.342408 16 H 3.665095 2.553303 4.428236 2.521397 4.417312 17 H 3.864123 3.409878 4.818558 4.107651 3.861536 18 H 3.373179 3.893177 4.023284 4.829914 3.090103 19 H 2.547032 3.647874 2.440347 4.342318 2.994678 20 H 2.670271 3.143950 2.204375 3.158079 4.023633 21 H 4.224470 3.807825 4.486430 3.686267 5.345278 22 H 3.381065 2.778446 3.509709 2.261266 4.737116 23 H 3.785131 4.162115 3.640610 4.335117 4.860123 6 7 8 9 10 6 O 0.000000 7 C 3.408115 0.000000 8 O 4.439249 1.220676 0.000000 9 O 2.234725 1.409599 2.234682 0.000000 10 C 4.805521 2.793774 3.314776 3.683804 0.000000 11 C 4.216082 2.898732 3.462940 3.307732 1.394720 12 C 3.438683 3.427659 4.293443 3.350061 2.390952 13 C 3.388992 3.770873 4.835652 3.745374 2.707020 14 C 4.648252 4.287433 5.258253 4.680526 2.517847 15 C 5.326668 3.876688 4.575723 4.680051 1.490492 16 H 5.548029 2.890207 3.011146 4.047713 1.102223 17 H 4.625132 3.100835 3.329810 3.443760 2.175040 18 H 3.279845 3.963998 4.771090 3.528232 3.395183 19 H 3.158891 4.475579 5.614554 4.162506 3.798915 20 H 4.739380 4.545215 5.583611 4.931266 3.252501 21 H 6.275333 4.817234 5.380782 5.632301 2.117353 22 H 5.799966 4.055871 4.689818 5.031444 2.149932 23 H 5.457752 5.339925 6.271603 5.674820 3.291074 11 12 13 14 15 11 C 0.000000 12 C 1.397811 0.000000 13 C 2.396234 1.394875 0.000000 14 C 2.902545 2.504580 1.493010 0.000000 15 C 2.491343 2.882174 2.519320 1.522459 0.000000 16 H 2.169088 3.392278 3.795732 3.504721 2.212067 17 H 1.100209 2.175011 3.398116 3.999155 3.468624 18 H 2.173953 1.100490 2.172510 3.480893 3.975913 19 H 3.394071 2.164566 1.102245 2.212274 3.513087 20 H 3.815215 3.383865 2.148266 1.122513 2.175987 21 H 2.939495 3.412684 3.224135 2.169983 1.126836 22 H 3.399433 3.855286 3.329044 2.186836 1.120723 23 H 3.522918 3.016976 2.124364 1.125098 2.171967 16 17 18 19 20 16 H 0.000000 17 H 2.513389 0.000000 18 H 4.309988 2.516544 0.000000 19 H 4.878040 4.307103 2.501811 0.000000 20 H 4.119299 4.910700 4.305952 2.508367 0.000000 21 H 2.621576 3.775590 4.431008 4.182069 2.934018 22 H 2.472354 4.311237 4.955037 4.220801 2.301828 23 H 4.250780 4.560716 3.848883 2.579910 1.805791 21 22 23 21 H 0.000000 22 H 1.796494 0.000000 23 H 2.265164 2.877302 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 0.293869 -0.713276 -1.032080 2 6 0 0.265110 0.695722 -1.036013 3 1 0 -0.112481 -1.371700 -1.804376 4 1 0 -0.185069 1.311763 -1.812938 5 6 0 1.485761 -1.123867 -0.240442 6 8 0 1.973887 -2.193008 0.088741 7 6 0 1.444563 1.156228 -0.254308 8 8 0 1.895822 2.245473 0.061860 9 8 0 2.163106 0.031012 0.197967 10 6 0 -1.279226 1.334986 0.340832 11 6 0 -0.832422 0.637471 1.462921 12 6 0 -0.856677 -0.759281 1.414214 13 6 0 -1.309979 -1.370163 0.245020 14 6 0 -2.390875 -0.734478 -0.565317 15 6 0 -2.408714 0.784281 -0.460758 16 1 0 -1.103917 2.419952 0.257105 17 1 0 -0.328746 1.160611 2.289417 18 1 0 -0.382987 -1.354087 2.209765 19 1 0 -1.174044 -2.455281 0.107229 20 1 0 -2.285591 -1.040142 -1.640268 21 1 0 -3.363211 1.107469 0.043469 22 1 0 -2.420762 1.252057 -1.479120 23 1 0 -3.374177 -1.144192 -0.203246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567659 0.8604574 0.6530975 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 422.7546961998 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= 12.653574 Diff= 0.832D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.388848 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.291976 Diff=-0.903D+00 RMSDP= 0.247D-02. It= 4 PL= 0.438D-02 DiagD=F ESCF= -1.435609 Diff=-0.144D+00 RMSDP= 0.305D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.394659 Diff= 0.409D-01 RMSDP= 0.136D-03. It= 6 PL= 0.853D-03 DiagD=F ESCF= -1.395106 Diff=-0.447D-03 RMSDP= 0.147D-03. It= 7 PL= 0.140D-03 DiagD=F ESCF= -1.395426 Diff=-0.320D-03 RMSDP= 0.212D-04. It= 8 PL= 0.714D-04 DiagD=F ESCF= -1.395282 Diff= 0.145D-03 RMSDP= 0.153D-04. It= 9 PL= 0.510D-04 DiagD=F ESCF= -1.395285 Diff=-0.386D-05 RMSDP= 0.296D-04. It= 10 PL= 0.973D-05 DiagD=F ESCF= -1.395295 Diff=-0.915D-05 RMSDP= 0.384D-05. It= 11 PL= 0.803D-05 DiagD=F ESCF= -1.395290 Diff= 0.482D-05 RMSDP= 0.288D-05. 3-point extrapolation. It= 12 PL= 0.583D-05 DiagD=F ESCF= -1.395290 Diff=-0.131D-06 RMSDP= 0.669D-05. It= 13 PL= 0.218D-04 DiagD=F ESCF= -1.395290 Diff=-0.746D-07 RMSDP= 0.342D-05. It= 14 PL= 0.664D-05 DiagD=F ESCF= -1.395290 Diff= 0.145D-06 RMSDP= 0.257D-05. It= 15 PL= 0.501D-05 DiagD=F ESCF= -1.395290 Diff=-0.104D-06 RMSDP= 0.695D-05. It= 16 PL= 0.971D-06 DiagD=F ESCF= -1.395290 Diff=-0.450D-06 RMSDP= 0.237D-06. It= 17 PL= 0.598D-06 DiagD=F ESCF= -1.395290 Diff= 0.314D-06 RMSDP= 0.179D-06. It= 18 PL= 0.428D-06 DiagD=F ESCF= -1.395290 Diff=-0.529D-09 RMSDP= 0.332D-06. It= 19 PL= 0.133D-06 DiagD=F ESCF= -1.395290 Diff=-0.114D-08 RMSDP= 0.528D-07. Energy= -0.051276967886 NIter= 20. Dipole moment= -2.299402 -0.054129 -0.765599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001130096 0.000033748 0.002601731 2 6 0.001967124 0.002781044 0.001204959 3 1 -0.000281994 -0.000492540 -0.001225576 4 1 -0.002662232 -0.001330955 -0.000161956 5 6 -0.000335107 0.000295369 -0.000534525 6 8 -0.000035454 -0.000340352 -0.000373722 7 6 -0.000295030 -0.000617764 -0.000689433 8 8 0.000101348 -0.000310535 -0.000330321 9 8 -0.000163418 0.000642468 0.000736060 10 6 -0.000447267 -0.000230570 -0.000384396 11 6 0.002034417 -0.001153146 -0.000681728 12 6 -0.001472829 -0.000554052 0.000245394 13 6 -0.000254330 0.000308076 0.000445677 14 6 -0.000108057 0.001179462 -0.002214071 15 6 -0.000770740 0.001019749 0.000970232 16 1 -0.000136076 0.000353909 0.000140686 17 1 0.000157067 0.000029246 -0.000098649 18 1 -0.000146149 0.000048312 -0.000166901 19 1 0.000261942 -0.000028076 0.000330721 20 1 0.000318000 -0.000440813 0.000883566 21 1 0.000207431 -0.000002588 0.000075916 22 1 0.001069920 -0.000950463 -0.000789947 23 1 -0.000138663 -0.000239528 0.000016282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781044 RMS 0.000909751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005708328 RMS 0.000777840 Search for a saddle point. Step number 33 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.20498 -0.00142 0.00744 0.01084 0.01215 Eigenvalues --- 0.01273 0.01505 0.01732 0.02709 0.02977 Eigenvalues --- 0.03413 0.04000 0.04243 0.04889 0.04908 Eigenvalues --- 0.05635 0.05807 0.06035 0.07669 0.08137 Eigenvalues --- 0.08613 0.09791 0.10348 0.10435 0.11252 Eigenvalues --- 0.11352 0.11560 0.12239 0.13597 0.15519 Eigenvalues --- 0.16997 0.17397 0.18467 0.22932 0.28990 Eigenvalues --- 0.29464 0.30549 0.31296 0.32045 0.33063 Eigenvalues --- 0.33199 0.34765 0.35458 0.36141 0.36475 Eigenvalues --- 0.36870 0.38470 0.38946 0.41206 0.41631 Eigenvalues --- 0.42988 0.45063 0.48407 0.54242 0.62435 Eigenvalues --- 0.71959 0.76351 0.92681 1.13048 1.19173 Eigenvalues --- 1.21082 1.50060 5.933821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23839 0.02524 0.01129 -0.02438 0.00788 R6 R7 R8 R9 R10 1 0.07372 0.00471 -0.00851 0.00389 0.00182 R11 R12 R13 R14 R15 1 0.21527 0.04708 0.01728 -0.20339 -0.00505 R16 R17 R18 R19 R20 1 0.19217 -0.00027 0.04113 0.00589 -0.03185 R21 R22 R23 R24 A1 1 0.00067 -0.00385 -0.00596 -0.03499 -0.01709 A2 A3 A4 A5 A6 1 -0.03459 -0.03285 -0.10102 -0.04168 0.06786 A7 A8 A9 A10 A11 1 -0.20690 -0.01853 0.02277 -0.00424 -0.01280 A12 A13 A14 A15 A16 1 0.02592 -0.01306 0.02836 -0.02459 -0.03685 A17 A18 A19 A20 A21 1 -0.01288 -0.06390 -0.00246 0.06345 -0.02801 A22 A23 A24 A25 A26 1 0.04933 -0.02753 -0.01736 -0.04532 -0.02699 A27 A28 A29 A30 A31 1 -0.04924 -0.01865 0.03645 -0.01545 0.03423 A32 A33 A34 A35 A36 1 0.01780 -0.04009 0.06903 -0.10672 0.03762 A37 A38 A39 D1 D2 1 0.03349 0.01332 -0.16258 0.06189 0.19559 D3 D4 D5 D6 D7 1 -0.12682 0.00689 0.01889 0.01827 -0.15118 D8 D9 D10 D11 D12 1 -0.15181 0.23396 0.04493 -0.07421 -0.03007 D13 D14 D15 D16 D17 1 0.10865 0.15279 -0.16824 -0.03644 -0.03696 D18 D19 D20 D21 D22 1 0.04114 0.07599 0.20682 0.19359 0.00109 D23 D24 D25 D26 D27 1 -0.01214 -0.21769 -0.14811 -0.14919 -0.01424 D28 D29 D30 D31 D32 1 0.05534 0.05426 0.00853 -0.03600 0.02836 D33 D34 D35 D36 D37 1 -0.01617 -0.21709 0.04301 -0.18017 0.07994 D38 D39 D40 D41 D42 1 0.19037 0.12166 0.15303 -0.06496 -0.13367 D43 D44 D45 D46 D47 1 -0.10231 0.01474 -0.07278 -0.13055 0.08536 D48 D49 D50 D51 D52 1 -0.00215 -0.05992 0.05282 -0.03469 -0.09247 D53 D54 D55 1 -0.02479 0.08112 0.01060 RFO step: Lambda0=1.485138085D-05 Lambda=-1.64952588D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.119 Iteration 1 RMS(Cart)= 0.02586272 RMS(Int)= 0.00049866 Iteration 2 RMS(Cart)= 0.00087390 RMS(Int)= 0.00008794 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66319 0.00041 0.00000 -0.00062 -0.00061 2.66257 R2 2.06585 0.00007 0.00000 0.00044 0.00044 2.06628 R3 2.81302 0.00057 0.00000 0.00372 0.00372 2.81674 R4 2.05779 0.00261 0.00000 -0.00111 -0.00111 2.05668 R5 2.81197 -0.00014 0.00000 -0.00217 -0.00217 2.80981 R6 4.27317 -0.00102 0.00000 -0.10411 -0.10411 4.16906 R7 2.30646 -0.00010 0.00000 -0.00026 -0.00026 2.30621 R8 2.66226 0.00014 0.00000 -0.00020 -0.00020 2.66206 R9 2.30674 -0.00010 0.00000 -0.00036 -0.00036 2.30638 R10 2.66376 -0.00012 0.00000 0.00090 0.00090 2.66465 R11 2.63564 -0.00052 0.00000 -0.00111 -0.00110 2.63453 R12 2.81662 -0.00012 0.00000 0.00119 0.00113 2.81775 R13 2.08290 0.00007 0.00000 0.00021 0.00021 2.08311 R14 2.64148 -0.00160 0.00000 -0.00135 -0.00127 2.64021 R15 2.07909 -0.00005 0.00000 0.00002 0.00002 2.07911 R16 2.63593 -0.00068 0.00000 -0.00111 -0.00104 2.63489 R17 2.07962 -0.00001 0.00000 -0.00005 -0.00005 2.07957 R18 2.82138 -0.00071 0.00000 -0.00054 -0.00054 2.82083 R19 2.08294 0.00021 0.00000 0.00051 0.00051 2.08345 R20 2.87703 0.00009 0.00000 0.00016 0.00008 2.87711 R21 2.12124 0.00008 0.00000 -0.00073 -0.00073 2.12051 R22 2.12613 -0.00003 0.00000 0.00091 0.00091 2.12703 R23 2.12941 0.00001 0.00000 -0.00146 -0.00146 2.12796 R24 2.11786 -0.00006 0.00000 0.00303 0.00303 2.12089 A1 2.20509 -0.00007 0.00000 -0.00318 -0.00320 2.20189 A2 1.86878 -0.00068 0.00000 -0.00426 -0.00427 1.86451 A3 2.10272 0.00028 0.00000 0.00278 0.00275 2.10547 A4 2.18467 0.00015 0.00000 -0.00317 -0.00319 2.18148 A5 1.86687 0.00048 0.00000 0.00458 0.00457 1.87144 A6 2.12635 -0.00078 0.00000 -0.00519 -0.00519 2.12115 A7 1.86343 -0.00292 0.00000 0.00535 0.00535 1.86878 A8 2.35359 -0.00017 0.00000 -0.00192 -0.00192 2.35167 A9 1.90112 0.00028 0.00000 0.00135 0.00135 1.90247 A10 2.02847 -0.00011 0.00000 0.00057 0.00057 2.02904 A11 2.35355 -0.00001 0.00000 0.00126 0.00126 2.35481 A12 1.90240 -0.00005 0.00000 -0.00177 -0.00178 1.90062 A13 2.02724 0.00006 0.00000 0.00052 0.00051 2.02775 A14 1.88540 -0.00002 0.00000 0.00013 0.00012 1.88553 A15 2.08364 -0.00055 0.00000 0.00986 0.00958 2.09322 A16 2.09722 0.00002 0.00000 -0.00399 -0.00391 2.09330 A17 2.03015 0.00058 0.00000 -0.00159 -0.00145 2.02870 A18 2.05572 0.00079 0.00000 0.00217 0.00209 2.05781 A19 2.10974 -0.00023 0.00000 -0.00103 -0.00100 2.10874 A20 2.10511 -0.00052 0.00000 -0.00120 -0.00115 2.10396 A21 2.06288 0.00014 0.00000 -0.00193 -0.00195 2.06093 A22 2.10299 -0.00020 0.00000 -0.00129 -0.00129 2.10170 A23 2.10496 0.00005 0.00000 0.00161 0.00160 2.10655 A24 2.09873 -0.00017 0.00000 -0.00592 -0.00622 2.09251 A25 2.08961 0.00025 0.00000 0.00013 0.00003 2.08964 A26 2.02706 -0.00004 0.00000 -0.00432 -0.00433 2.02272 A27 1.97790 0.00023 0.00000 0.00365 0.00322 1.98111 A28 1.91337 0.00007 0.00000 0.00386 0.00398 1.91736 A29 1.87865 0.00020 0.00000 -0.00849 -0.00838 1.87028 A30 1.91613 0.00034 0.00000 0.00281 0.00286 1.91899 A31 1.90809 -0.00057 0.00000 -0.00271 -0.00255 1.90553 A32 1.86606 -0.00030 0.00000 0.00046 0.00042 1.86647 A33 1.97865 -0.00015 0.00000 -0.00220 -0.00260 1.97604 A34 1.87054 0.00069 0.00000 0.01110 0.01122 1.88176 A35 1.92049 -0.00098 0.00000 -0.00961 -0.00947 1.91102 A36 1.90368 -0.00047 0.00000 0.00256 0.00267 1.90635 A37 1.93274 0.00039 0.00000 0.00252 0.00260 1.93534 A38 1.85228 0.00059 0.00000 -0.00408 -0.00413 1.84816 A39 1.70574 -0.00571 0.00000 0.03840 0.03840 1.74414 D1 0.01702 0.00042 0.00000 0.00654 0.00652 0.02354 D2 -2.65007 0.00096 0.00000 0.01556 0.01554 -2.63453 D3 2.67356 -0.00053 0.00000 -0.00252 -0.00252 2.67104 D4 0.00647 0.00001 0.00000 0.00650 0.00651 0.01298 D5 3.12742 0.00061 0.00000 -0.00119 -0.00118 3.12624 D6 -0.01655 0.00028 0.00000 -0.00300 -0.00299 -0.01955 D7 -0.46507 -0.00037 0.00000 -0.01143 -0.01144 -0.47651 D8 2.67414 -0.00070 0.00000 -0.01325 -0.01326 2.66088 D9 1.34817 0.00014 0.00000 -0.01687 -0.01689 1.33128 D10 -2.33369 -0.00011 0.00000 -0.02463 -0.02461 -2.35831 D11 -3.13449 -0.00030 0.00000 -0.01305 -0.01306 3.13564 D12 0.00563 -0.00030 0.00000 -0.00800 -0.00801 -0.00238 D13 0.46224 -0.00007 0.00000 -0.00494 -0.00494 0.45730 D14 -2.68083 -0.00007 0.00000 0.00011 0.00011 -2.68072 D15 0.21127 0.00042 0.00000 0.03069 0.03069 0.24196 D16 0.02005 -0.00046 0.00000 -0.00200 -0.00200 0.01806 D17 -3.12342 -0.00072 0.00000 -0.00343 -0.00344 -3.12686 D18 -0.01603 0.00047 0.00000 0.00610 0.00609 -0.00994 D19 3.12439 0.00047 0.00000 0.01009 0.01008 3.13447 D20 0.61465 -0.00045 0.00000 -0.01147 -0.01163 0.60302 D21 -2.69591 -0.00022 0.00000 -0.01205 -0.01212 -2.70803 D22 -2.94041 -0.00017 0.00000 -0.00012 -0.00024 -2.94065 D23 0.03222 0.00005 0.00000 -0.00070 -0.00073 0.03148 D24 -0.63910 0.00026 0.00000 0.04616 0.04615 -0.59295 D25 1.46237 0.00005 0.00000 0.05559 0.05559 1.51796 D26 -2.81416 0.00062 0.00000 0.05193 0.05193 -2.76223 D27 2.90048 0.00011 0.00000 0.03592 0.03587 2.93635 D28 -1.28124 -0.00010 0.00000 0.04535 0.04531 -1.23593 D29 0.72542 0.00047 0.00000 0.04169 0.04165 0.76706 D30 0.01270 0.00026 0.00000 -0.00433 -0.00434 0.00835 D31 2.98703 0.00020 0.00000 -0.01495 -0.01486 2.97217 D32 -2.96040 0.00002 0.00000 -0.00377 -0.00387 -2.96426 D33 0.01394 -0.00004 0.00000 -0.01439 -0.01438 -0.00045 D34 -0.59156 0.00018 0.00000 -0.00997 -0.00984 -0.60140 D35 2.95202 0.00010 0.00000 0.01963 0.01977 2.97179 D36 2.71749 0.00027 0.00000 0.00095 0.00100 2.71848 D37 -0.02212 0.00018 0.00000 0.03056 0.03061 0.00849 D38 0.51567 -0.00064 0.00000 0.04380 0.04384 0.55951 D39 2.66304 0.00001 0.00000 0.05290 0.05287 2.71591 D40 -1.59645 -0.00021 0.00000 0.05080 0.05083 -1.54561 D41 -3.01408 -0.00050 0.00000 0.01622 0.01632 -2.99776 D42 -0.86671 0.00016 0.00000 0.02532 0.02535 -0.84136 D43 1.15699 -0.00006 0.00000 0.02322 0.02331 1.18030 D44 0.08010 0.00049 0.00000 -0.05809 -0.05808 0.02202 D45 -2.00248 0.00004 0.00000 -0.07247 -0.07245 -2.07492 D46 2.24852 -0.00062 0.00000 -0.07049 -0.07052 2.17800 D47 -2.06575 -0.00001 0.00000 -0.06779 -0.06774 -2.13348 D48 2.13486 -0.00046 0.00000 -0.08217 -0.08210 2.05276 D49 0.10267 -0.00112 0.00000 -0.08019 -0.08018 0.02250 D50 2.17554 0.00049 0.00000 -0.06839 -0.06840 2.10714 D51 0.09296 0.00004 0.00000 -0.08277 -0.08277 0.01019 D52 -1.93923 -0.00062 0.00000 -0.08079 -0.08084 -2.02007 D53 0.67690 -0.00142 0.00000 -0.01997 -0.02014 0.65676 D54 -1.52436 -0.00079 0.00000 -0.01190 -0.01175 -1.53610 D55 2.69510 -0.00078 0.00000 -0.01391 -0.01389 2.68121 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.129759 0.001800 NO RMS Displacement 0.025796 0.001200 NO Predicted change in Energy=-2.565183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770255 1.066684 -0.294172 2 6 0 -0.633555 0.946270 -0.289030 3 1 0 1.488422 0.246950 -0.205502 4 1 0 -1.179351 0.011731 -0.173972 5 6 0 1.096471 2.278626 -1.098243 6 8 0 2.128703 2.848783 -1.412528 7 6 0 -1.174683 2.067895 -1.101414 8 8 0 -2.292040 2.435618 -1.426806 9 8 0 -0.099969 2.845593 -1.579415 10 6 0 -1.360561 1.572596 1.667875 11 6 0 -0.764759 2.832826 1.689189 12 6 0 0.630862 2.896079 1.704434 13 6 0 1.342470 1.697141 1.687146 14 6 0 0.797238 0.498242 2.389700 15 6 0 -0.723995 0.436289 2.393778 16 1 0 -2.439875 1.477720 1.464850 17 1 0 -1.364099 3.742416 1.534525 18 1 0 1.146630 3.857596 1.561300 19 1 0 2.434551 1.711693 1.536530 20 1 0 1.217244 -0.435924 1.931335 21 1 0 -1.093092 0.456891 3.457435 22 1 0 -1.086105 -0.534121 1.961574 23 1 0 1.168543 0.538154 3.451521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408973 0.000000 3 H 1.093431 2.235802 0.000000 4 H 2.219986 1.088346 2.678309 0.000000 5 C 1.490553 2.328730 2.253512 3.342522 0.000000 6 O 2.504392 3.537213 2.938777 4.530575 1.220393 7 C 2.331705 1.486886 3.348228 2.255656 2.280912 8 O 3.540407 2.502651 4.535829 2.946675 3.408021 9 O 2.360859 2.357379 3.341193 3.342321 1.408704 10 C 2.940400 2.179518 3.658358 2.421061 3.766549 11 C 3.067450 2.736724 3.918346 3.406146 3.397218 12 C 2.713032 3.061764 3.376559 3.889054 2.907410 13 C 2.156508 2.893743 2.388822 3.558644 2.856051 14 C 2.743542 3.069770 2.697398 3.273532 3.927473 15 C 3.139308 2.732347 3.418611 2.642146 4.347702 16 H 3.683483 2.573194 4.442566 2.534518 4.440342 17 H 3.880611 3.417233 4.835582 4.107445 3.889544 18 H 3.372481 3.881829 4.034251 4.817887 3.093353 19 H 2.556832 3.651276 2.464814 4.344649 3.008970 20 H 2.722226 3.204050 2.259630 3.221239 4.069608 21 H 4.233021 3.806135 4.486134 3.659607 5.372812 22 H 3.331221 2.731589 3.454631 2.206174 4.694428 23 H 3.803708 4.172030 3.682518 4.351313 4.871836 6 7 8 9 10 6 O 0.000000 7 C 3.408657 0.000000 8 O 4.440031 1.220485 0.000000 9 O 2.234914 1.410074 2.235295 0.000000 10 C 4.826230 2.819368 3.345072 3.708706 0.000000 11 C 4.241819 2.922435 3.492819 3.335548 1.394135 12 C 3.458499 3.437829 4.308136 3.364569 2.391382 13 C 3.398885 3.774863 4.842696 3.750999 2.705967 14 C 4.664202 4.305829 5.278520 4.697755 2.516220 15 C 5.333478 3.883507 4.588348 4.688328 1.491088 16 H 5.570550 2.921426 3.049770 4.076001 1.102334 17 H 4.656540 3.128590 3.367236 3.478353 2.173917 18 H 3.290262 3.959997 4.772342 3.527357 3.393905 19 H 3.175446 4.484663 5.625486 4.173564 3.799931 20 H 4.775089 4.603042 5.642511 4.982847 3.278512 21 H 6.310123 4.835814 5.404502 5.662336 2.125762 22 H 5.758784 4.019979 4.664198 4.993348 2.144724 23 H 5.469907 5.344159 6.274876 5.678355 3.263101 11 12 13 14 15 11 C 0.000000 12 C 1.397137 0.000000 13 C 2.393783 1.394323 0.000000 14 C 2.894966 2.499378 1.492721 0.000000 15 C 2.498299 2.891609 2.521776 1.522500 0.000000 16 H 2.166253 3.390954 3.795220 3.506227 2.211726 17 H 1.100220 2.173712 3.395874 3.990910 3.475417 18 H 2.172537 1.100463 2.172961 3.477582 3.987180 19 H 3.393498 2.164314 1.102514 2.209334 3.512541 20 H 3.830365 3.390807 2.150645 1.122128 2.177847 21 H 2.979860 3.463333 3.256395 2.171432 1.126065 22 H 3.393197 3.844524 3.309352 2.189987 1.122327 23 H 3.479797 2.983492 2.118141 1.125577 2.170461 16 17 18 19 20 16 H 0.000000 17 H 2.508186 0.000000 18 H 4.305361 2.513512 0.000000 19 H 4.880565 4.307387 2.502850 0.000000 20 H 4.153813 4.927405 4.310015 2.499994 0.000000 21 H 2.612721 3.816504 4.491824 4.208168 2.909253 22 H 2.475264 4.306787 4.942924 4.197542 2.305639 23 H 4.224965 4.511811 3.819962 2.578209 1.806147 21 22 23 21 H 0.000000 22 H 1.794367 0.000000 23 H 2.263103 2.907430 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 0.301060 -0.712818 -1.032115 2 6 0 0.272040 0.695843 -1.025908 3 1 0 -0.097841 -1.362882 -1.815624 4 1 0 -0.175556 1.314262 -1.801608 5 6 0 1.494572 -1.123351 -0.239183 6 8 0 1.983742 -2.193266 0.085398 7 6 0 1.452338 1.157153 -0.248141 8 8 0 1.907938 2.246058 0.062181 9 8 0 2.170226 0.030715 0.203616 10 6 0 -1.298550 1.335562 0.343144 11 6 0 -0.856586 0.638319 1.466591 12 6 0 -0.867697 -0.757852 1.415848 13 6 0 -1.309799 -1.368525 0.242919 14 6 0 -2.401047 -0.739076 -0.557823 15 6 0 -2.405520 0.781831 -0.488326 16 1 0 -1.129733 2.422335 0.268538 17 1 0 -0.364676 1.163744 2.298719 18 1 0 -0.383544 -1.348076 2.208470 19 1 0 -1.180769 -2.455396 0.110250 20 1 0 -2.330862 -1.073299 -1.626720 21 1 0 -3.378998 1.129757 -0.041882 22 1 0 -2.361596 1.229502 -1.516567 23 1 0 -3.376534 -1.130507 -0.155168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558172 0.8537533 0.6493629 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 422.0880225472 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= 12.510786 Diff= 0.817D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.412361 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.296845 Diff=-0.884D+00 RMSDP= 0.241D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.434422 Diff=-0.138D+00 RMSDP= 0.293D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.395076 Diff= 0.393D-01 RMSDP= 0.130D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.395480 Diff=-0.403D-03 RMSDP= 0.137D-03. It= 7 PL= 0.763D-04 DiagD=F ESCF= -1.395757 Diff=-0.277D-03 RMSDP= 0.240D-04. It= 8 PL= 0.612D-04 DiagD=F ESCF= -1.395642 Diff= 0.115D-03 RMSDP= 0.179D-04. It= 9 PL= 0.420D-04 DiagD=F ESCF= -1.395647 Diff=-0.510D-05 RMSDP= 0.380D-04. It= 10 PL= 0.893D-05 DiagD=F ESCF= -1.395661 Diff=-0.144D-04 RMSDP= 0.410D-05. It= 11 PL= 0.757D-05 DiagD=F ESCF= -1.395653 Diff= 0.820D-05 RMSDP= 0.308D-05. 3-point extrapolation. It= 12 PL= 0.555D-05 DiagD=F ESCF= -1.395653 Diff=-0.150D-06 RMSDP= 0.766D-05. It= 13 PL= 0.216D-04 DiagD=F ESCF= -1.395654 Diff=-0.723D-07 RMSDP= 0.359D-05. It= 14 PL= 0.618D-05 DiagD=F ESCF= -1.395653 Diff= 0.143D-06 RMSDP= 0.270D-05. It= 15 PL= 0.476D-05 DiagD=F ESCF= -1.395653 Diff=-0.115D-06 RMSDP= 0.793D-05. It= 16 PL= 0.754D-06 DiagD=F ESCF= -1.395654 Diff=-0.572D-06 RMSDP= 0.111D-06. It= 17 PL= 0.436D-06 DiagD=F ESCF= -1.395654 Diff= 0.420D-06 RMSDP= 0.809D-07. Energy= -0.051290330892 NIter= 18. Dipole moment= -2.295069 -0.050748 -0.768669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014583 0.001326256 0.001818537 2 6 0.002623240 0.001116693 0.000196687 3 1 -0.000133235 0.000313694 -0.000093101 4 1 -0.003131982 -0.001650962 0.000250280 5 6 -0.000097775 -0.000387943 0.000286132 6 8 -0.000011725 -0.000201875 -0.000409942 7 6 0.000540678 0.000008679 -0.000124104 8 8 0.000029838 -0.000128540 -0.000246450 9 8 -0.000021071 0.000455281 0.000741432 10 6 -0.000347121 0.000902422 0.000863368 11 6 -0.000244191 -0.002513579 -0.000784308 12 6 0.000211257 -0.000951227 -0.001306391 13 6 0.000884589 0.000896024 0.002096218 14 6 -0.000231022 0.000690876 -0.002033720 15 6 -0.001020136 0.000885348 -0.001023943 16 1 0.000061985 0.000013659 -0.000189735 17 1 0.000049421 0.000056750 -0.000131719 18 1 0.000013584 0.000087129 0.000245182 19 1 -0.000016045 -0.000130648 -0.000636073 20 1 0.000052820 -0.000196712 0.000414655 21 1 0.000175393 0.000785537 0.000061971 22 1 0.001666188 -0.000747065 -0.000100717 23 1 -0.000040109 -0.000629796 0.000105741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131982 RMS 0.000921557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011500129 RMS 0.001535669 Search for a saddle point. Step number 34 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 21 23 24 25 26 27 28 29 31 32 33 34 Eigenvalues --- -0.20780 0.00236 0.00667 0.01025 0.01261 Eigenvalues --- 0.01296 0.01394 0.01779 0.02666 0.02976 Eigenvalues --- 0.03325 0.03979 0.04270 0.04881 0.04922 Eigenvalues --- 0.05625 0.05807 0.06032 0.07658 0.08134 Eigenvalues --- 0.08620 0.09643 0.10285 0.10369 0.11226 Eigenvalues --- 0.11380 0.11554 0.12222 0.13574 0.15370 Eigenvalues --- 0.16973 0.17368 0.18391 0.22913 0.28990 Eigenvalues --- 0.29464 0.30536 0.31293 0.32020 0.33063 Eigenvalues --- 0.33195 0.34765 0.35455 0.36123 0.36474 Eigenvalues --- 0.36876 0.38458 0.38937 0.41214 0.41583 Eigenvalues --- 0.42894 0.45053 0.48357 0.54226 0.62481 Eigenvalues --- 0.71858 0.76335 0.92639 1.12760 1.19172 Eigenvalues --- 1.21057 1.49917 5.919391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23824 0.02515 0.01220 -0.02296 0.00744 R6 R7 R8 R9 R10 1 0.10701 0.00469 -0.00882 0.00391 0.00238 R11 R12 R13 R14 R15 1 0.21552 0.04714 0.01696 -0.20433 -0.00508 R16 R17 R18 R19 R20 1 0.19362 -0.00031 0.04115 0.00627 -0.03299 R21 R22 R23 R24 A1 1 0.00084 -0.00433 -0.00562 -0.03328 -0.01533 A2 A3 A4 A5 A6 1 -0.03422 -0.03486 -0.09549 -0.04208 0.06573 A7 A8 A9 A10 A11 1 -0.21648 -0.01894 0.02268 -0.00375 -0.01286 A12 A13 A14 A15 A16 1 0.02611 -0.01337 0.02815 -0.02180 -0.03531 A17 A18 A19 A20 A21 1 -0.01282 -0.06343 -0.00272 0.06341 -0.02865 A22 A23 A24 A25 A26 1 0.04937 -0.02769 -0.02154 -0.04829 -0.02941 A27 A28 A29 A30 A31 1 -0.04977 -0.01900 0.03583 -0.01965 0.03731 A32 A33 A34 A35 A36 1 0.02155 -0.03862 0.06785 -0.10852 0.03655 A37 A38 A39 D1 D2 1 0.03660 0.01155 -0.16639 0.06233 0.18751 D3 D4 D5 D6 D7 1 -0.12202 0.00316 0.02455 0.02313 -0.14082 D8 D9 D10 D11 D12 1 -0.14223 0.22349 0.04540 -0.07499 -0.02871 D13 D14 D15 D16 D17 1 0.09762 0.14390 -0.16082 -0.04043 -0.04160 D18 D19 D20 D21 D22 1 0.04313 0.07966 0.20685 0.19473 0.00633 D23 D24 D25 D26 D27 1 -0.00579 -0.21345 -0.14484 -0.15084 -0.01516 D28 D29 D30 D31 D32 1 0.05344 0.04745 0.01127 -0.03562 0.03002 D33 D34 D35 D36 D37 1 -0.01687 -0.22161 0.04492 -0.18277 0.08376 D38 D39 D40 D41 D42 1 0.19858 0.12248 0.15785 -0.06273 -0.13883 D43 D44 D45 D46 D47 1 -0.10345 0.00883 -0.07759 -0.13466 0.08467 D48 D49 D50 D51 D52 1 -0.00175 -0.05882 0.04809 -0.03833 -0.09540 D53 D54 D55 1 -0.02573 0.07639 0.00657 RFO step: Lambda0=8.472979015D-06 Lambda=-2.57459545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01665800 RMS(Int)= 0.00018935 Iteration 2 RMS(Cart)= 0.00042083 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00085 0.00000 -0.00016 -0.00014 2.66243 R2 2.06628 -0.00033 0.00000 -0.00051 -0.00051 2.06577 R3 2.81674 -0.00043 0.00000 -0.00176 -0.00177 2.81497 R4 2.05668 0.00288 0.00000 0.00095 0.00095 2.05763 R5 2.80981 0.00004 0.00000 0.00218 0.00220 2.81201 R6 4.16906 -0.00208 0.00000 0.10293 0.10293 4.27200 R7 2.30621 0.00000 0.00000 0.00009 0.00009 2.30630 R8 2.66206 -0.00032 0.00000 0.00104 0.00102 2.66309 R9 2.30638 0.00000 0.00000 0.00008 0.00008 2.30646 R10 2.66465 -0.00022 0.00000 -0.00089 -0.00089 2.66376 R11 2.63453 -0.00177 0.00000 0.00078 0.00078 2.63531 R12 2.81775 -0.00082 0.00000 -0.00034 -0.00035 2.81740 R13 2.08311 -0.00003 0.00000 -0.00010 -0.00010 2.08301 R14 2.64021 0.00064 0.00000 0.00027 0.00028 2.64048 R15 2.07911 0.00004 0.00000 0.00001 0.00001 2.07913 R16 2.63489 -0.00082 0.00000 -0.00024 -0.00023 2.63466 R17 2.07957 0.00005 0.00000 0.00015 0.00015 2.07972 R18 2.82083 -0.00041 0.00000 -0.00117 -0.00117 2.81966 R19 2.08345 0.00007 0.00000 -0.00004 -0.00004 2.08341 R20 2.87711 0.00023 0.00000 0.00009 0.00009 2.87719 R21 2.12051 0.00001 0.00000 0.00026 0.00026 2.12077 R22 2.12703 0.00006 0.00000 0.00020 0.00020 2.12723 R23 2.12796 0.00002 0.00000 0.00107 0.00107 2.12902 R24 2.12089 -0.00113 0.00000 -0.00177 -0.00177 2.11912 A1 2.20189 -0.00025 0.00000 0.00265 0.00268 2.20457 A2 1.86451 0.00040 0.00000 0.00174 0.00167 1.86618 A3 2.10547 -0.00023 0.00000 -0.00156 -0.00154 2.10393 A4 2.18148 0.00101 0.00000 0.00548 0.00548 2.18696 A5 1.87144 -0.00033 0.00000 -0.00183 -0.00187 1.86958 A6 2.12115 -0.00019 0.00000 -0.00548 -0.00545 2.11570 A7 1.86878 -0.00869 0.00000 -0.02208 -0.02208 1.84670 A8 2.35167 0.00010 0.00000 0.00062 0.00066 2.35233 A9 1.90247 -0.00002 0.00000 0.00008 -0.00002 1.90245 A10 2.02904 -0.00008 0.00000 -0.00072 -0.00068 2.02837 A11 2.35481 -0.00005 0.00000 -0.00150 -0.00147 2.35334 A12 1.90062 0.00019 0.00000 0.00090 0.00084 1.90146 A13 2.02775 -0.00014 0.00000 0.00059 0.00062 2.02837 A14 1.88553 -0.00023 0.00000 -0.00036 -0.00049 1.88504 A15 2.09322 -0.00053 0.00000 -0.00495 -0.00498 2.08824 A16 2.09330 0.00040 0.00000 0.00270 0.00270 2.09601 A17 2.02870 0.00033 0.00000 0.00031 0.00033 2.02903 A18 2.05781 0.00064 0.00000 -0.00027 -0.00027 2.05754 A19 2.10874 -0.00023 0.00000 0.00020 0.00020 2.10895 A20 2.10396 -0.00039 0.00000 -0.00031 -0.00031 2.10365 A21 2.06093 0.00014 0.00000 0.00136 0.00137 2.06229 A22 2.10170 -0.00008 0.00000 -0.00022 -0.00022 2.10148 A23 2.10655 -0.00004 0.00000 -0.00094 -0.00094 2.10562 A24 2.09251 -0.00047 0.00000 0.00261 0.00256 2.09507 A25 2.08964 0.00037 0.00000 0.00037 0.00034 2.08998 A26 2.02272 0.00037 0.00000 0.00205 0.00205 2.02477 A27 1.98111 0.00014 0.00000 -0.00159 -0.00164 1.97947 A28 1.91736 -0.00010 0.00000 0.00172 0.00174 1.91910 A29 1.87028 0.00047 0.00000 0.00499 0.00501 1.87528 A30 1.91899 0.00017 0.00000 0.00071 0.00071 1.91970 A31 1.90553 -0.00046 0.00000 -0.00096 -0.00093 1.90460 A32 1.86647 -0.00025 0.00000 -0.00506 -0.00507 1.86140 A33 1.97604 0.00044 0.00000 0.00273 0.00267 1.97872 A34 1.88176 0.00020 0.00000 -0.00731 -0.00730 1.87446 A35 1.91102 -0.00074 0.00000 0.00939 0.00941 1.92043 A36 1.90635 -0.00018 0.00000 -0.00327 -0.00326 1.90308 A37 1.93534 -0.00107 0.00000 -0.00362 -0.00364 1.93171 A38 1.84816 0.00146 0.00000 0.00182 0.00182 1.84997 A39 1.74414 -0.01150 0.00000 -0.02267 -0.02267 1.72147 D1 0.02354 0.00062 0.00000 -0.01914 -0.01915 0.00438 D2 -2.63453 -0.00025 0.00000 -0.01344 -0.01344 -2.64797 D3 2.67104 0.00043 0.00000 -0.01386 -0.01388 2.65716 D4 0.01298 -0.00045 0.00000 -0.00816 -0.00816 0.00481 D5 3.12624 0.00038 0.00000 0.02844 0.02846 -3.12849 D6 -0.01955 0.00048 0.00000 0.02216 0.02217 0.00262 D7 -0.47651 0.00018 0.00000 0.03474 0.03473 -0.44178 D8 2.66088 0.00028 0.00000 0.02846 0.02844 2.68933 D9 1.33128 -0.00272 0.00000 -0.00893 -0.00892 1.32237 D10 -2.35831 -0.00169 0.00000 -0.01386 -0.01387 -2.37218 D11 3.13564 0.00038 0.00000 -0.01198 -0.01197 3.12366 D12 -0.00238 0.00027 0.00000 -0.00836 -0.00836 -0.01075 D13 0.45730 -0.00087 0.00000 -0.01014 -0.01015 0.44714 D14 -2.68072 -0.00097 0.00000 -0.00652 -0.00655 -2.68727 D15 0.24196 -0.00391 0.00000 0.01709 0.01709 0.25905 D16 0.01806 -0.00032 0.00000 -0.02744 -0.02743 -0.00937 D17 -3.12686 -0.00023 0.00000 -0.03241 -0.03240 3.12393 D18 -0.00994 0.00003 0.00000 0.02231 0.02231 0.01237 D19 3.13447 -0.00005 0.00000 0.02517 0.02517 -3.12355 D20 0.60302 -0.00036 0.00000 0.00276 0.00273 0.60575 D21 -2.70803 -0.00032 0.00000 0.00022 0.00021 -2.70783 D22 -2.94065 0.00026 0.00000 -0.00264 -0.00267 -2.94332 D23 0.03148 0.00030 0.00000 -0.00519 -0.00520 0.02628 D24 -0.59295 0.00013 0.00000 -0.01599 -0.01598 -0.60893 D25 1.51796 0.00032 0.00000 -0.02345 -0.02344 1.49452 D26 -2.76223 0.00178 0.00000 -0.02038 -0.02040 -2.78263 D27 2.93635 -0.00049 0.00000 -0.01137 -0.01137 2.92498 D28 -1.23593 -0.00031 0.00000 -0.01883 -0.01883 -1.25476 D29 0.76706 0.00115 0.00000 -0.01576 -0.01579 0.75128 D30 0.00835 0.00005 0.00000 0.00179 0.00179 0.01014 D31 2.97217 0.00021 0.00000 0.00302 0.00304 2.97521 D32 -2.96426 0.00000 0.00000 0.00428 0.00426 -2.96001 D33 -0.00045 0.00016 0.00000 0.00550 0.00550 0.00505 D34 -0.60140 0.00050 0.00000 0.00391 0.00394 -0.59746 D35 2.97179 -0.00028 0.00000 -0.00975 -0.00972 2.96207 D36 2.71848 0.00034 0.00000 0.00260 0.00261 2.72109 D37 0.00849 -0.00044 0.00000 -0.01106 -0.01105 -0.00256 D38 0.55951 -0.00078 0.00000 -0.01704 -0.01702 0.54249 D39 2.71591 -0.00053 0.00000 -0.01595 -0.01595 2.69995 D40 -1.54561 -0.00061 0.00000 -0.01829 -0.01828 -1.56390 D41 -2.99776 -0.00002 0.00000 -0.00429 -0.00427 -3.00203 D42 -0.84136 0.00023 0.00000 -0.00320 -0.00320 -0.84456 D43 1.18030 0.00015 0.00000 -0.00554 -0.00553 1.17477 D44 0.02202 0.00041 0.00000 0.02182 0.02183 0.04385 D45 -2.07492 -0.00001 0.00000 0.03161 0.03161 -2.04331 D46 2.17800 -0.00106 0.00000 0.03344 0.03343 2.21143 D47 -2.13348 0.00031 0.00000 0.02018 0.02019 -2.11329 D48 2.05276 -0.00011 0.00000 0.02996 0.02998 2.08273 D49 0.02250 -0.00116 0.00000 0.03180 0.03180 0.05430 D50 2.10714 0.00078 0.00000 0.02645 0.02646 2.13360 D51 0.01019 0.00036 0.00000 0.03624 0.03624 0.04643 D52 -2.02007 -0.00070 0.00000 0.03808 0.03806 -1.98201 D53 0.65676 -0.00123 0.00000 -0.00898 -0.00901 0.64775 D54 -1.53610 -0.00050 0.00000 -0.01672 -0.01670 -1.55280 D55 2.68121 -0.00058 0.00000 -0.01196 -0.01195 2.66926 Item Value Threshold Converged? Maximum Force 0.011500 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.056508 0.001800 NO RMS Displacement 0.016799 0.001200 NO Predicted change in Energy=-1.285325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762363 1.060015 -0.291642 2 6 0 -0.642168 0.949171 -0.292908 3 1 0 1.476534 0.237848 -0.196769 4 1 0 -1.200083 0.019313 -0.194483 5 6 0 1.102584 2.269879 -1.091292 6 8 0 2.141874 2.818880 -1.419850 7 6 0 -1.170393 2.084156 -1.097320 8 8 0 -2.283240 2.457266 -1.432058 9 8 0 -0.088617 2.864239 -1.553618 10 6 0 -1.361541 1.561720 1.661811 11 6 0 -0.773815 2.826196 1.682792 12 6 0 0.621455 2.898133 1.703984 13 6 0 1.342129 1.704719 1.690443 14 6 0 0.803867 0.499199 2.385685 15 6 0 -0.717345 0.436734 2.398161 16 1 0 -2.439532 1.456636 1.457068 17 1 0 -1.377749 3.731516 1.521061 18 1 0 1.131648 3.863122 1.563675 19 1 0 2.433442 1.726434 1.535357 20 1 0 1.222248 -0.431317 1.918167 21 1 0 -1.078277 0.481544 3.464471 22 1 0 -1.076730 -0.544482 1.991251 23 1 0 1.180653 0.524828 3.446126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408898 0.000000 3 H 1.093160 2.236989 0.000000 4 H 2.223441 1.088849 2.685524 0.000000 5 C 1.489618 2.329344 2.251479 3.342393 0.000000 6 O 2.503900 3.537895 2.932633 4.528551 1.220441 7 C 2.330993 1.488050 3.350532 2.253791 2.280560 8 O 3.539570 2.503024 4.537362 2.940822 3.408085 9 O 2.360503 2.358663 3.344946 3.343083 1.409244 10 C 2.928934 2.171092 3.641652 2.418867 3.762044 11 C 3.062291 2.728359 3.911057 3.403595 3.394983 12 C 2.716810 3.063131 3.379518 3.899972 2.905126 13 C 2.163430 2.905506 2.394022 3.585580 2.848655 14 C 2.735747 3.077069 2.681390 3.302026 3.913298 15 C 3.132579 2.740456 3.403869 2.670034 4.341526 16 H 3.669799 2.559386 4.422239 2.515900 4.438704 17 H 3.873356 3.401912 4.827379 4.093300 3.887522 18 H 3.381713 3.883869 4.044840 4.827314 3.096469 19 H 2.564087 3.661429 2.476252 4.371397 2.994294 20 H 2.705332 3.204785 2.232800 3.245620 4.045692 21 H 4.222673 3.811400 4.471144 3.690047 5.358104 22 H 3.341896 2.763553 3.452337 2.260645 4.708727 23 H 3.798987 4.181282 3.666141 4.379211 4.862043 6 7 8 9 10 6 O 0.000000 7 C 3.408072 0.000000 8 O 4.439881 1.220528 0.000000 9 O 2.234959 1.409601 2.235346 0.000000 10 C 4.832288 2.814655 3.350158 3.695385 0.000000 11 C 4.257662 2.904638 3.480914 3.308367 1.394546 12 C 3.475097 3.423533 4.297252 3.334265 2.391662 13 C 3.399245 3.772050 4.843515 3.730342 2.707601 14 C 4.653308 4.305939 5.285775 4.680603 2.518320 15 C 5.331694 3.890712 4.604906 4.680239 1.490904 16 H 5.578678 2.920513 3.061493 4.070919 1.102283 17 H 4.676496 3.100437 3.341338 3.444950 2.174416 18 H 3.318497 3.942715 4.755240 3.493470 3.394418 19 H 3.164127 4.477340 5.620209 4.146944 3.800660 20 H 4.748879 4.598423 5.644144 4.963098 3.273207 21 H 6.299929 4.835989 5.415848 5.642507 2.120520 22 H 5.771242 4.056819 4.710117 5.016158 2.150752 23 H 5.464828 5.348068 6.287253 5.664038 3.274397 11 12 13 14 15 11 C 0.000000 12 C 1.397284 0.000000 13 C 2.394784 1.394200 0.000000 14 C 2.897939 2.500574 1.492100 0.000000 15 C 2.494888 2.886650 2.519938 1.522546 0.000000 16 H 2.168239 3.392421 3.796969 3.506944 2.211738 17 H 1.100226 2.173662 3.396224 3.994358 3.472898 18 H 2.172601 1.100540 2.172344 3.478378 3.981869 19 H 3.393775 2.164396 1.102491 2.210130 3.512153 20 H 3.827670 3.389995 2.151483 1.122264 2.178516 21 H 2.960484 3.439230 3.240633 2.169461 1.126631 22 H 3.398289 3.849409 3.316666 2.186663 1.121391 23 H 3.496510 2.996721 2.121472 1.125683 2.169882 16 17 18 19 20 16 H 0.000000 17 H 2.511286 0.000000 18 H 4.307652 2.513207 0.000000 19 H 4.881065 4.306476 2.502180 0.000000 20 H 4.145553 4.924110 4.309998 2.503882 0.000000 21 H 2.614094 3.798531 4.464511 4.195641 2.918354 22 H 2.479325 4.312290 4.948407 4.205497 2.302922 23 H 4.234425 4.531461 3.832784 2.581545 1.802943 21 22 23 21 H 0.000000 22 H 1.795303 0.000000 23 H 2.259419 2.890652 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 0.295221 -0.712497 -1.031235 2 6 0 0.275314 0.696260 -1.032110 3 1 0 -0.111637 -1.366153 -1.807251 4 1 0 -0.156668 1.318985 -1.813901 5 6 0 1.485357 -1.128863 -0.238027 6 8 0 1.980694 -2.200745 0.070499 7 6 0 1.454449 1.151470 -0.246797 8 8 0 1.920942 2.238701 0.053207 9 8 0 2.154264 0.022154 0.224241 10 6 0 -1.296004 1.342157 0.319710 11 6 0 -0.849567 0.663697 1.453353 12 6 0 -0.862591 -0.733267 1.426426 13 6 0 -1.308366 -1.364887 0.266196 14 6 0 -2.397212 -0.749905 -0.547791 15 6 0 -2.409999 0.771502 -0.490329 16 1 0 -1.129933 2.427653 0.224080 17 1 0 -0.351152 1.202285 2.273111 18 1 0 -0.377910 -1.310382 2.228430 19 1 0 -1.172418 -2.452646 0.148791 20 1 0 -2.319173 -1.092955 -1.613485 21 1 0 -3.376190 1.113505 -0.022560 22 1 0 -2.395798 1.206938 -1.523631 23 1 0 -3.375934 -1.142115 -0.153538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560229 0.8554357 0.6502200 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 422.2563465551 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= 12.504663 Diff= 0.817D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.416820 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.301129 Diff=-0.884D+00 RMSDP= 0.240D-02. It= 4 PL= 0.397D-02 DiagD=F ESCF= -1.438435 Diff=-0.137D+00 RMSDP= 0.286D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.399045 Diff= 0.394D-01 RMSDP= 0.122D-03. It= 6 PL= 0.718D-03 DiagD=F ESCF= -1.399417 Diff=-0.373D-03 RMSDP= 0.122D-03. It= 7 PL= 0.115D-03 DiagD=F ESCF= -1.399653 Diff=-0.235D-03 RMSDP= 0.149D-04. It= 8 PL= 0.560D-04 DiagD=F ESCF= -1.399544 Diff= 0.108D-03 RMSDP= 0.106D-04. It= 9 PL= 0.401D-04 DiagD=F ESCF= -1.399546 Diff=-0.186D-05 RMSDP= 0.193D-04. It= 10 PL= 0.700D-05 DiagD=F ESCF= -1.399550 Diff=-0.398D-05 RMSDP= 0.286D-05. It= 11 PL= 0.544D-05 DiagD=F ESCF= -1.399548 Diff= 0.196D-05 RMSDP= 0.215D-05. 3-point extrapolation. It= 12 PL= 0.399D-05 DiagD=F ESCF= -1.399548 Diff=-0.730D-07 RMSDP= 0.505D-05. It= 13 PL= 0.151D-04 DiagD=F ESCF= -1.399548 Diff=-0.401D-07 RMSDP= 0.254D-05. It= 14 PL= 0.456D-05 DiagD=F ESCF= -1.399548 Diff= 0.779D-07 RMSDP= 0.191D-05. It= 15 PL= 0.346D-05 DiagD=F ESCF= -1.399548 Diff=-0.576D-07 RMSDP= 0.516D-05. It= 16 PL= 0.857D-06 DiagD=F ESCF= -1.399549 Diff=-0.248D-06 RMSDP= 0.170D-06. It= 17 PL= 0.461D-06 DiagD=F ESCF= -1.399549 Diff= 0.173D-06 RMSDP= 0.128D-06. It= 18 PL= 0.378D-06 DiagD=F ESCF= -1.399549 Diff=-0.351D-09 RMSDP= 0.238D-06. It= 19 PL= 0.115D-06 DiagD=F ESCF= -1.399549 Diff=-0.500D-09 RMSDP= 0.378D-07. Energy= -0.051433468198 NIter= 20. Dipole moment= -2.297654 -0.036751 -0.763567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526724 0.001058590 0.001215789 2 6 0.002646736 0.001426640 0.000294000 3 1 -0.000234776 0.000090471 -0.000193315 4 1 -0.002533799 -0.001580448 0.000697722 5 6 -0.000351943 0.000021468 0.000225258 6 8 -0.000036123 0.000000934 -0.000026306 7 6 0.000463117 0.000032863 0.000000942 8 8 0.000058071 0.000006263 -0.000027190 9 8 0.000072285 -0.000190684 0.000021905 10 6 -0.000265234 0.000609470 0.000431391 11 6 -0.000104569 -0.002294078 -0.000854849 12 6 0.000295347 -0.001100801 -0.001045779 13 6 0.000430831 0.000753359 0.001631928 14 6 -0.000219536 0.000625463 -0.001569929 15 6 -0.000770418 0.000859774 0.000045828 16 1 -0.000007169 0.000235244 0.000049032 17 1 0.000037188 0.000063225 -0.000007913 18 1 -0.000057653 0.000074336 0.000155953 19 1 -0.000071663 -0.000169945 -0.000496333 20 1 0.000041785 -0.000132468 0.000207385 21 1 0.000075316 0.000334751 0.000022585 22 1 0.001054345 -0.000542933 -0.000814421 23 1 0.000004587 -0.000181493 0.000036317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646736 RMS 0.000773558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009892994 RMS 0.001242184 Search for a saddle point. Step number 35 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.20544 0.00245 0.00673 0.01081 0.01253 Eigenvalues --- 0.01329 0.01376 0.01786 0.02644 0.02980 Eigenvalues --- 0.03362 0.03927 0.04254 0.04836 0.04934 Eigenvalues --- 0.05615 0.05744 0.06023 0.07660 0.08149 Eigenvalues --- 0.08609 0.09732 0.10305 0.10392 0.11233 Eigenvalues --- 0.11363 0.11556 0.12259 0.13596 0.15398 Eigenvalues --- 0.16986 0.17385 0.18447 0.22866 0.28986 Eigenvalues --- 0.29464 0.30542 0.31296 0.32023 0.33057 Eigenvalues --- 0.33209 0.34813 0.35458 0.36116 0.36496 Eigenvalues --- 0.36879 0.38567 0.38946 0.41133 0.41556 Eigenvalues --- 0.42846 0.45073 0.48326 0.54218 0.62411 Eigenvalues --- 0.71883 0.76322 0.92671 1.12590 1.19172 Eigenvalues --- 1.21044 1.49853 5.907731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23765 0.02532 0.01235 -0.02596 0.00775 R6 R7 R8 R9 R10 1 0.12839 0.00465 -0.00861 0.00389 0.00277 R11 R12 R13 R14 R15 1 0.21527 0.04621 0.01663 -0.20305 -0.00519 R16 R17 R18 R19 R20 1 0.19428 -0.00033 0.04119 0.00636 -0.03390 R21 R22 R23 R24 A1 1 0.00076 -0.00396 -0.00556 -0.03197 -0.01488 A2 A3 A4 A5 A6 1 -0.03391 -0.03548 -0.09290 -0.04231 0.06226 A7 A8 A9 A10 A11 1 -0.22346 -0.01861 0.02204 -0.00344 -0.01300 A12 A13 A14 A15 A16 1 0.02591 -0.01317 0.02763 -0.02174 -0.03457 A17 A18 A19 A20 A21 1 -0.01399 -0.06424 -0.00263 0.06406 -0.02807 A22 A23 A24 A25 A26 1 0.04916 -0.02837 -0.02113 -0.04746 -0.02851 A27 A28 A29 A30 A31 1 -0.04945 -0.01653 0.03586 -0.02305 0.03862 A32 A33 A34 A35 A36 1 0.02100 -0.03817 0.06718 -0.10679 0.03705 A37 A38 A39 D1 D2 1 0.03689 0.00996 -0.16595 0.06134 0.18874 D3 D4 D5 D6 D7 1 -0.12574 0.00166 0.03079 0.02902 -0.13635 D8 D9 D10 D11 D12 1 -0.13812 0.21679 0.03778 -0.08108 -0.03188 D13 D14 D15 D16 D17 1 0.09093 0.14013 -0.15381 -0.04921 -0.05075 D18 D19 D20 D21 D22 1 0.05056 0.08949 0.20417 0.19206 0.00555 D23 D24 D25 D26 D27 1 -0.00656 -0.21203 -0.14311 -0.14954 -0.01621 D28 D29 D30 D31 D32 1 0.05271 0.04629 0.01213 -0.03710 0.03102 D33 D34 D35 D36 D37 1 -0.01821 -0.22193 0.04799 -0.18074 0.08918 D38 D39 D40 D41 D42 1 0.19824 0.11971 0.15582 -0.06646 -0.14499 D43 D44 D45 D46 D47 1 -0.10888 0.00771 -0.07841 -0.13341 0.08272 D48 D49 D50 D51 D52 1 -0.00340 -0.05841 0.04807 -0.03804 -0.09305 D53 D54 D55 1 -0.02841 0.07237 0.00302 RFO step: Lambda0=4.829884436D-06 Lambda=-7.25765270D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00717264 RMS(Int)= 0.00002821 Iteration 2 RMS(Cart)= 0.00009724 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66243 -0.00063 0.00000 -0.00054 -0.00054 2.66189 R2 2.06577 -0.00024 0.00000 0.00007 0.00007 2.06584 R3 2.81497 -0.00023 0.00000 -0.00007 -0.00007 2.81490 R4 2.05763 0.00302 0.00000 0.00467 0.00467 2.06229 R5 2.81201 -0.00002 0.00000 0.00071 0.00071 2.81271 R6 4.27200 -0.00190 0.00000 0.02298 0.02298 4.29498 R7 2.30630 -0.00002 0.00000 0.00007 0.00007 2.30637 R8 2.66309 -0.00045 0.00000 -0.00098 -0.00098 2.66210 R9 2.30646 -0.00004 0.00000 0.00003 0.00003 2.30650 R10 2.66376 -0.00029 0.00000 -0.00031 -0.00031 2.66345 R11 2.63531 -0.00172 0.00000 -0.00141 -0.00141 2.63390 R12 2.81740 -0.00066 0.00000 0.00022 0.00022 2.81762 R13 2.08301 -0.00002 0.00000 -0.00017 -0.00017 2.08284 R14 2.64048 0.00036 0.00000 0.00057 0.00057 2.64105 R15 2.07913 0.00003 0.00000 0.00031 0.00031 2.07944 R16 2.63466 -0.00102 0.00000 -0.00061 -0.00060 2.63405 R17 2.07972 0.00002 0.00000 0.00004 0.00004 2.07975 R18 2.81966 -0.00060 0.00000 -0.00023 -0.00023 2.81944 R19 2.08341 0.00000 0.00000 0.00005 0.00005 2.08345 R20 2.87719 0.00007 0.00000 -0.00007 -0.00007 2.87713 R21 2.12077 0.00004 0.00000 0.00010 0.00010 2.12087 R22 2.12723 0.00003 0.00000 0.00008 0.00008 2.12731 R23 2.12902 0.00001 0.00000 0.00008 0.00008 2.12911 R24 2.11912 -0.00098 0.00000 0.00116 0.00116 2.12028 A1 2.20457 -0.00023 0.00000 -0.00074 -0.00075 2.20382 A2 1.86618 0.00025 0.00000 0.00112 0.00112 1.86730 A3 2.10393 -0.00007 0.00000 -0.00182 -0.00182 2.10210 A4 2.18696 0.00111 0.00000 0.00502 0.00502 2.19198 A5 1.86958 -0.00032 0.00000 -0.00168 -0.00168 1.86790 A6 2.11570 -0.00046 0.00000 -0.00317 -0.00317 2.11254 A7 1.84670 -0.00578 0.00000 -0.00661 -0.00661 1.84010 A8 2.35233 0.00003 0.00000 -0.00038 -0.00039 2.35195 A9 1.90245 0.00002 0.00000 -0.00008 -0.00008 1.90237 A10 2.02837 -0.00005 0.00000 0.00044 0.00043 2.02880 A11 2.35334 -0.00007 0.00000 -0.00055 -0.00056 2.35278 A12 1.90146 0.00024 0.00000 0.00113 0.00113 1.90259 A13 2.02837 -0.00016 0.00000 -0.00059 -0.00059 2.02778 A14 1.88504 -0.00019 0.00000 -0.00052 -0.00052 1.88452 A15 2.08824 -0.00044 0.00000 -0.00009 -0.00009 2.08815 A16 2.09601 0.00022 0.00000 -0.00034 -0.00034 2.09567 A17 2.02903 0.00036 0.00000 0.00108 0.00108 2.03011 A18 2.05754 0.00051 0.00000 0.00176 0.00176 2.05930 A19 2.10895 -0.00017 0.00000 0.00006 0.00006 2.10901 A20 2.10365 -0.00032 0.00000 -0.00159 -0.00159 2.10206 A21 2.06229 0.00013 0.00000 -0.00008 -0.00008 2.06222 A22 2.10148 -0.00014 0.00000 -0.00045 -0.00045 2.10103 A23 2.10562 0.00003 0.00000 0.00081 0.00081 2.10642 A24 2.09507 -0.00032 0.00000 -0.00058 -0.00058 2.09449 A25 2.08998 0.00033 0.00000 0.00073 0.00073 2.09071 A26 2.02477 0.00020 0.00000 0.00023 0.00023 2.02500 A27 1.97947 0.00009 0.00000 0.00072 0.00072 1.98018 A28 1.91910 -0.00022 0.00000 0.00061 0.00061 1.91971 A29 1.87528 0.00033 0.00000 -0.00125 -0.00125 1.87403 A30 1.91970 0.00016 0.00000 -0.00047 -0.00047 1.91923 A31 1.90460 -0.00027 0.00000 -0.00007 -0.00007 1.90453 A32 1.86140 -0.00010 0.00000 0.00043 0.00043 1.86184 A33 1.97872 0.00028 0.00000 0.00074 0.00074 1.97945 A34 1.87446 0.00023 0.00000 -0.00055 -0.00055 1.87391 A35 1.92043 -0.00085 0.00000 0.00002 0.00002 1.92045 A36 1.90308 0.00000 0.00000 -0.00045 -0.00045 1.90264 A37 1.93171 -0.00082 0.00000 0.00044 0.00044 1.93215 A38 1.84997 0.00128 0.00000 -0.00032 -0.00032 1.84965 A39 1.72147 -0.00989 0.00000 -0.00308 -0.00308 1.71839 D1 0.00438 0.00034 0.00000 0.00008 0.00008 0.00446 D2 -2.64797 -0.00013 0.00000 0.00099 0.00099 -2.64697 D3 2.65716 0.00026 0.00000 -0.00336 -0.00336 2.65379 D4 0.00481 -0.00022 0.00000 -0.00245 -0.00245 0.00236 D5 -3.12849 0.00011 0.00000 0.00716 0.00716 -3.12133 D6 0.00262 0.00010 0.00000 0.00361 0.00361 0.00624 D7 -0.44178 -0.00003 0.00000 0.00425 0.00425 -0.43753 D8 2.68933 -0.00004 0.00000 0.00071 0.00071 2.69004 D9 1.32237 -0.00182 0.00000 -0.01083 -0.01083 1.31153 D10 -2.37218 -0.00116 0.00000 -0.01103 -0.01103 -2.38321 D11 3.12366 0.00036 0.00000 -0.00246 -0.00246 3.12121 D12 -0.01075 0.00027 0.00000 0.00052 0.00052 -0.01023 D13 0.44714 -0.00062 0.00000 -0.00435 -0.00435 0.44280 D14 -2.68727 -0.00071 0.00000 -0.00137 -0.00137 -2.68863 D15 0.25905 -0.00283 0.00000 0.01289 0.01289 0.27195 D16 -0.00937 0.00007 0.00000 -0.00328 -0.00328 -0.01265 D17 3.12393 0.00006 0.00000 -0.00609 -0.00609 3.11784 D18 0.01237 -0.00020 0.00000 0.00176 0.00176 0.01413 D19 -3.12355 -0.00028 0.00000 0.00412 0.00412 -3.11943 D20 0.60575 -0.00025 0.00000 -0.00452 -0.00452 0.60123 D21 -2.70783 -0.00021 0.00000 -0.00317 -0.00317 -2.71100 D22 -2.94332 0.00023 0.00000 -0.00245 -0.00245 -2.94578 D23 0.02628 0.00027 0.00000 -0.00110 -0.00110 0.02518 D24 -0.60893 0.00010 0.00000 0.00482 0.00482 -0.60411 D25 1.49452 0.00043 0.00000 0.00434 0.00434 1.49885 D26 -2.78263 0.00163 0.00000 0.00367 0.00367 -2.77896 D27 2.92498 -0.00034 0.00000 0.00314 0.00313 2.92811 D28 -1.25476 -0.00001 0.00000 0.00265 0.00265 -1.25211 D29 0.75128 0.00119 0.00000 0.00199 0.00198 0.75326 D30 0.01014 0.00001 0.00000 0.00192 0.00192 0.01207 D31 2.97521 0.00013 0.00000 0.00376 0.00376 2.97897 D32 -2.96001 -0.00005 0.00000 0.00041 0.00041 -2.95960 D33 0.00505 0.00007 0.00000 0.00225 0.00225 0.00730 D34 -0.59746 0.00036 0.00000 0.00020 0.00020 -0.59726 D35 2.96207 -0.00025 0.00000 -0.00088 -0.00088 2.96119 D36 2.72109 0.00026 0.00000 -0.00151 -0.00151 2.71959 D37 -0.00256 -0.00035 0.00000 -0.00259 -0.00259 -0.00515 D38 0.54249 -0.00059 0.00000 0.00015 0.00015 0.54264 D39 2.69995 -0.00048 0.00000 0.00052 0.00052 2.70048 D40 -1.56390 -0.00053 0.00000 0.00066 0.00066 -1.56324 D41 -3.00203 0.00004 0.00000 0.00132 0.00132 -3.00071 D42 -0.84456 0.00015 0.00000 0.00169 0.00169 -0.84287 D43 1.17477 0.00010 0.00000 0.00183 0.00183 1.17660 D44 0.04385 0.00032 0.00000 -0.00229 -0.00230 0.04155 D45 -2.04331 -0.00015 0.00000 -0.00176 -0.00177 -2.04508 D46 2.21143 -0.00123 0.00000 -0.00136 -0.00136 2.21007 D47 -2.11329 0.00042 0.00000 -0.00326 -0.00326 -2.11654 D48 2.08273 -0.00005 0.00000 -0.00273 -0.00272 2.08001 D49 0.05430 -0.00113 0.00000 -0.00232 -0.00232 0.05197 D50 2.13360 0.00061 0.00000 -0.00347 -0.00347 2.13013 D51 0.04643 0.00013 0.00000 -0.00294 -0.00294 0.04350 D52 -1.98201 -0.00095 0.00000 -0.00253 -0.00253 -1.98454 D53 0.64775 -0.00074 0.00000 -0.00524 -0.00524 0.64250 D54 -1.55280 0.00011 0.00000 -0.00654 -0.00654 -1.55934 D55 2.66926 -0.00019 0.00000 -0.00605 -0.00605 2.66321 Item Value Threshold Converged? Maximum Force 0.009893 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.023975 0.001800 NO RMS Displacement 0.007176 0.001200 NO Predicted change in Energy=-3.392862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758848 1.059581 -0.288491 2 6 0 -0.645731 0.953195 -0.293480 3 1 0 1.469600 0.234324 -0.194359 4 1 0 -1.212770 0.025522 -0.199319 5 6 0 1.106646 2.267744 -1.087386 6 8 0 2.149711 2.808617 -1.417608 7 6 0 -1.166167 2.092563 -1.097467 8 8 0 -2.276313 2.469732 -1.436659 9 8 0 -0.080402 2.869200 -1.549633 10 6 0 -1.363997 1.556523 1.665134 11 6 0 -0.777996 2.821063 1.680025 12 6 0 0.617389 2.897138 1.698949 13 6 0 1.341269 1.706023 1.687006 14 6 0 0.806714 0.501022 2.385741 15 6 0 -0.714246 0.433956 2.400533 16 1 0 -2.442546 1.449926 1.464635 17 1 0 -1.383443 3.725276 1.516634 18 1 0 1.124076 3.863809 1.557370 19 1 0 2.432214 1.729626 1.529447 20 1 0 1.226830 -0.430045 1.920756 21 1 0 -1.073258 0.478476 3.467550 22 1 0 -1.071918 -0.549201 1.995104 23 1 0 1.184797 0.531677 3.445631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408611 0.000000 3 H 1.093196 2.236342 0.000000 4 H 2.228117 1.091318 2.690489 0.000000 5 C 1.489582 2.330054 2.250340 3.346029 0.000000 6 O 2.503703 3.538466 2.930165 4.531679 1.220481 7 C 2.329629 1.488424 3.349018 2.254218 2.279576 8 O 3.538223 2.503107 4.535662 2.938758 3.406935 9 O 2.359987 2.359787 3.343927 3.345461 1.408724 10 C 2.927469 2.171654 3.638021 2.417233 3.766468 11 C 3.056103 2.720505 3.905921 3.396470 3.393611 12 C 2.710451 3.056822 3.376603 3.898599 2.898132 13 C 2.158632 2.904694 2.392049 3.592411 2.840392 14 C 2.732361 3.080955 2.677211 3.314656 3.908181 15 C 3.129260 2.744451 3.397425 2.678539 4.340968 16 H 3.670797 2.562471 4.419823 2.511975 4.447291 17 H 3.867017 3.391927 4.822250 4.081887 3.886626 18 H 3.377024 3.876795 4.044885 4.824857 3.089087 19 H 2.560081 3.660554 2.476703 4.379327 2.982367 20 H 2.705322 3.212892 2.230254 3.264032 4.042453 21 H 4.219259 3.814904 4.464898 3.697372 5.357323 22 H 3.339863 2.770640 3.444847 2.272803 4.709889 23 H 3.795232 4.184431 3.663203 4.392058 4.854716 6 7 8 9 10 6 O 0.000000 7 C 3.407384 0.000000 8 O 4.439019 1.220547 0.000000 9 O 2.234838 1.409434 2.234808 0.000000 10 C 4.839130 2.821071 3.359672 3.702090 0.000000 11 C 4.262270 2.897559 3.475932 3.304489 1.393801 12 C 3.474014 3.412968 4.288150 3.322797 2.392547 13 C 3.392332 3.766953 4.840190 3.721554 2.709483 14 C 4.646945 4.307899 5.290711 4.677864 2.518997 15 C 5.330991 3.897591 4.616112 4.683587 1.491022 16 H 5.589471 2.933682 3.079796 4.084101 1.102194 17 H 4.683291 3.089739 3.330998 3.439881 2.173918 18 H 3.319014 3.928190 4.740285 3.477568 3.394951 19 H 3.151057 4.469982 5.613891 4.134320 3.802578 20 H 4.741868 4.604308 5.652694 4.963615 3.274779 21 H 6.299354 4.842860 5.428049 5.645659 2.120240 22 H 5.770652 4.068389 4.726682 5.023319 2.151340 23 H 5.455878 5.348189 6.290636 5.658392 3.273657 11 12 13 14 15 11 C 0.000000 12 C 1.397586 0.000000 13 C 2.394713 1.393879 0.000000 14 C 2.896883 2.499779 1.491981 0.000000 15 C 2.494289 2.886648 2.520400 1.522509 0.000000 16 H 2.167288 3.393012 3.798986 3.508069 2.212493 17 H 1.100393 2.173104 3.395655 3.993489 3.473024 18 H 2.172612 1.100559 2.172561 3.477823 3.981739 19 H 3.394018 2.164579 1.102516 2.210194 3.512515 20 H 3.827137 3.389802 2.151864 1.122317 2.178177 21 H 2.961443 3.440373 3.241474 2.169127 1.126675 22 H 3.397697 3.849508 3.317292 2.187423 1.122006 23 H 3.494454 2.994704 2.120455 1.125723 2.169826 16 17 18 19 20 16 H 0.000000 17 H 2.510303 0.000000 18 H 4.307693 2.511673 0.000000 19 H 4.883208 4.306045 2.503346 0.000000 20 H 4.148091 4.923772 4.310428 2.504047 0.000000 21 H 2.613491 3.800527 4.465148 4.196422 2.916914 22 H 2.481235 4.312440 4.948601 4.205808 2.303034 23 H 4.233810 4.529455 3.830446 2.581257 1.803308 21 22 23 21 H 0.000000 22 H 1.795611 0.000000 23 H 2.258788 2.892246 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 0.292019 -0.711078 -1.028170 2 6 0 0.274431 0.697418 -1.031993 3 1 0 -0.115158 -1.365043 -1.803808 4 1 0 -0.155100 1.325128 -1.814591 5 6 0 1.482758 -1.129317 -0.236923 6 8 0 1.979132 -2.202141 0.066776 7 6 0 1.455015 1.150070 -0.246668 8 8 0 1.925420 2.236522 0.050106 9 8 0 2.152625 0.020259 0.225956 10 6 0 -1.303197 1.345128 0.312494 11 6 0 -0.847986 0.673952 1.446066 12 6 0 -0.854608 -0.723498 1.427768 13 6 0 -1.301554 -1.364070 0.273296 14 6 0 -2.395956 -0.758334 -0.539955 15 6 0 -2.415569 0.763294 -0.492021 16 1 0 -1.143929 2.431157 0.212459 17 1 0 -0.348251 1.218450 2.261327 18 1 0 -0.365697 -1.292999 2.232668 19 1 0 -1.160612 -2.451751 0.160919 20 1 0 -2.321440 -1.107267 -1.604045 21 1 0 -3.382511 1.103361 -0.024286 22 1 0 -2.405942 1.192974 -1.528448 23 1 0 -3.370901 -1.152520 -0.138267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574535 0.8559613 0.6501516 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 422.3488117688 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= 12.486799 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.421492 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.303208 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.439505 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.400371 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.400725 Diff=-0.354D-03 RMSDP= 0.114D-03. It= 7 PL= 0.442D-04 DiagD=F ESCF= -1.400935 Diff=-0.210D-03 RMSDP= 0.135D-04. It= 8 PL= 0.305D-04 DiagD=F ESCF= -1.400840 Diff= 0.949D-04 RMSDP= 0.973D-05. It= 9 PL= 0.202D-04 DiagD=F ESCF= -1.400842 Diff=-0.153D-05 RMSDP= 0.160D-04. It= 10 PL= 0.730D-05 DiagD=F ESCF= -1.400845 Diff=-0.281D-05 RMSDP= 0.323D-05. It= 11 PL= 0.584D-05 DiagD=F ESCF= -1.400844 Diff= 0.113D-05 RMSDP= 0.244D-05. 3-point extrapolation. It= 12 PL= 0.433D-05 DiagD=F ESCF= -1.400844 Diff=-0.938D-07 RMSDP= 0.689D-05. It= 13 PL= 0.183D-04 DiagD=F ESCF= -1.400844 Diff=-0.342D-07 RMSDP= 0.277D-05. It= 14 PL= 0.472D-05 DiagD=F ESCF= -1.400844 Diff= 0.695D-07 RMSDP= 0.209D-05. It= 15 PL= 0.360D-05 DiagD=F ESCF= -1.400844 Diff=-0.686D-07 RMSDP= 0.657D-05. It= 16 PL= 0.384D-06 DiagD=F ESCF= -1.400844 Diff=-0.386D-06 RMSDP= 0.567D-07. It= 17 PL= 0.217D-06 DiagD=F ESCF= -1.400844 Diff= 0.295D-06 RMSDP= 0.394D-07. Energy= -0.051481069545 NIter= 18. Dipole moment= -2.302900 -0.031515 -0.760026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122116 0.000427658 0.001095648 2 6 0.001188600 0.000539849 0.000410870 3 1 -0.000209163 -0.000041045 -0.000214022 4 1 -0.001281648 -0.000239171 0.000560043 5 6 -0.000096354 -0.000138507 0.000005483 6 8 -0.000020101 0.000094525 0.000111613 7 6 -0.000054829 -0.000177344 -0.000035476 8 8 -0.000026299 0.000055477 0.000057253 9 8 -0.000059801 -0.000077876 -0.000074144 10 6 -0.000029766 0.000087455 0.000154591 11 6 0.000441080 -0.001157360 -0.000508669 12 6 -0.000360241 -0.000569119 -0.000740919 13 6 0.000469156 0.000342584 0.001378217 14 6 -0.000243783 0.000445315 -0.001360940 15 6 -0.001093693 0.000619861 -0.000089210 16 1 -0.000012948 0.000097670 0.000024034 17 1 0.000021031 0.000004951 0.000008947 18 1 -0.000042896 0.000025429 0.000071950 19 1 -0.000043875 -0.000123419 -0.000397415 20 1 0.000070709 -0.000074879 0.000235014 21 1 0.000058457 0.000307196 0.000007763 22 1 0.001220247 -0.000164806 -0.000764995 23 1 -0.000015999 -0.000284442 0.000064364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378217 RMS 0.000493306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006705143 RMS 0.000830742 Search for a saddle point. Step number 36 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.20204 0.00186 0.00428 0.01105 0.01211 Eigenvalues --- 0.01329 0.01543 0.02068 0.02575 0.02989 Eigenvalues --- 0.03452 0.03802 0.04239 0.04807 0.04937 Eigenvalues --- 0.05585 0.05736 0.06013 0.07661 0.08164 Eigenvalues --- 0.08664 0.09831 0.10309 0.10453 0.11237 Eigenvalues --- 0.11368 0.11565 0.12291 0.13628 0.15411 Eigenvalues --- 0.16991 0.17393 0.18483 0.22833 0.28992 Eigenvalues --- 0.29465 0.30549 0.31303 0.32036 0.33052 Eigenvalues --- 0.33234 0.34895 0.35464 0.36141 0.36518 Eigenvalues --- 0.36892 0.38731 0.38957 0.40928 0.41535 Eigenvalues --- 0.42786 0.45095 0.48267 0.54202 0.62305 Eigenvalues --- 0.71887 0.76336 0.92623 1.12412 1.19172 Eigenvalues --- 1.21028 1.49826 5.875521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.23635 -0.02590 -0.01276 0.02186 -0.00917 R6 R7 R8 R9 R10 1 -0.19341 -0.00474 0.00985 -0.00394 -0.00264 R11 R12 R13 R14 R15 1 -0.21329 -0.04633 -0.01593 0.20135 0.00472 R16 R17 R18 R19 R20 1 -0.19409 0.00032 -0.04077 -0.00657 0.03523 R21 R22 R23 R24 A1 1 -0.00076 0.00348 0.00540 0.02908 0.01674 A2 A3 A4 A5 A6 1 0.03190 0.04096 0.08141 0.04503 -0.05270 A7 A8 A9 A10 A11 1 0.24340 0.01940 -0.02160 0.00229 0.01420 A12 A13 A14 A15 A16 1 -0.02785 0.01409 -0.02655 0.01999 0.03478 A17 A18 A19 A20 A21 1 0.01320 0.06158 0.00239 -0.06163 0.02790 A22 A23 A24 A25 A26 1 -0.04851 0.02757 0.02266 0.04662 0.02847 A27 A28 A29 A30 A31 1 0.04770 0.01333 -0.03298 0.02657 -0.03972 A32 A33 A34 A35 A36 1 -0.02135 0.03619 -0.06648 0.10598 -0.03657 A37 A38 A39 D1 D2 1 -0.03796 -0.00696 0.16945 -0.06099 -0.19406 D3 D4 D5 D6 D7 1 0.13734 0.00426 -0.04975 -0.04073 0.12665 D8 D9 D10 D11 D12 1 0.13566 -0.18824 -0.00616 0.09128 0.03354 D13 D14 D15 D16 D17 1 -0.07821 -0.13595 0.12035 0.06203 0.06937 D18 D19 D20 D21 D22 1 -0.05960 -0.10531 -0.19259 -0.18313 0.00024 D23 D24 D25 D26 D27 1 0.00971 0.19933 0.13023 0.14010 0.00871 D28 D29 D30 D31 D32 1 -0.06039 -0.05052 -0.01745 0.03016 -0.03333 D33 D34 D35 D36 D37 1 0.01428 0.22249 -0.04995 0.18266 -0.08978 D38 D39 D40 D41 D42 1 -0.20042 -0.12084 -0.15747 0.06641 0.14599 D43 D44 D45 D46 D47 1 0.10937 -0.00012 0.08608 0.13776 -0.07244 D48 D49 D50 D51 D52 1 0.01376 0.06544 -0.03876 0.04744 0.09912 D53 D54 D55 1 0.04211 -0.05491 0.01268 RFO step: Lambda0=4.745775201D-06 Lambda=-1.29376974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02655919 RMS(Int)= 0.00048470 Iteration 2 RMS(Cart)= 0.00230771 RMS(Int)= 0.00003257 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00003256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66189 -0.00018 0.00000 0.00053 0.00054 2.66243 R2 2.06584 -0.00012 0.00000 -0.00121 -0.00121 2.06463 R3 2.81490 -0.00008 0.00000 -0.00007 -0.00008 2.81483 R4 2.06229 0.00090 0.00000 -0.00364 -0.00364 2.05866 R5 2.81271 -0.00013 0.00000 0.00126 0.00127 2.81398 R6 4.29498 -0.00171 0.00000 0.05651 0.05651 4.35149 R7 2.30637 -0.00001 0.00000 0.00010 0.00010 2.30647 R8 2.66210 0.00004 0.00000 0.00122 0.00121 2.66331 R9 2.30650 0.00003 0.00000 -0.00024 -0.00024 2.30626 R10 2.66345 -0.00009 0.00000 -0.00096 -0.00096 2.66248 R11 2.63390 -0.00083 0.00000 -0.00144 -0.00144 2.63246 R12 2.81762 -0.00057 0.00000 -0.00115 -0.00118 2.81645 R13 2.08284 0.00000 0.00000 0.00055 0.00055 2.08340 R14 2.64105 -0.00016 0.00000 -0.00100 -0.00098 2.64008 R15 2.07944 -0.00001 0.00000 0.00025 0.00025 2.07969 R16 2.63405 -0.00043 0.00000 -0.00170 -0.00168 2.63237 R17 2.07975 -0.00001 0.00000 0.00019 0.00019 2.07995 R18 2.81944 -0.00046 0.00000 -0.00354 -0.00353 2.81591 R19 2.08345 0.00001 0.00000 0.00012 0.00012 2.08357 R20 2.87713 -0.00001 0.00000 0.00170 0.00168 2.87881 R21 2.12087 -0.00001 0.00000 -0.00050 -0.00050 2.12037 R22 2.12731 0.00005 0.00000 0.00061 0.00061 2.12792 R23 2.12911 0.00000 0.00000 -0.00059 -0.00059 2.12852 R24 2.12028 -0.00091 0.00000 0.00318 0.00318 2.12346 A1 2.20382 -0.00009 0.00000 -0.00212 -0.00213 2.20169 A2 1.86730 -0.00010 0.00000 -0.00268 -0.00266 1.86464 A3 2.10210 0.00013 0.00000 0.00639 0.00636 2.10846 A4 2.19198 0.00048 0.00000 0.00388 0.00372 2.19570 A5 1.86790 0.00016 0.00000 0.00245 0.00241 1.87031 A6 2.11254 -0.00043 0.00000 -0.01637 -0.01640 2.09614 A7 1.84010 -0.00419 0.00000 -0.03628 -0.03628 1.80382 A8 2.35195 0.00001 0.00000 -0.00009 -0.00009 2.35185 A9 1.90237 0.00003 0.00000 0.00166 0.00165 1.90402 A10 2.02880 -0.00004 0.00000 -0.00149 -0.00149 2.02731 A11 2.35278 0.00004 0.00000 -0.00003 -0.00004 2.35274 A12 1.90259 -0.00006 0.00000 -0.00153 -0.00151 1.90107 A13 2.02778 0.00003 0.00000 0.00152 0.00151 2.02929 A14 1.88452 -0.00003 0.00000 0.00002 0.00002 1.88454 A15 2.08815 -0.00027 0.00000 0.00119 0.00110 2.08924 A16 2.09567 0.00018 0.00000 -0.00154 -0.00151 2.09416 A17 2.03011 0.00018 0.00000 -0.00149 -0.00144 2.02867 A18 2.05930 0.00032 0.00000 0.00342 0.00338 2.06268 A19 2.10901 -0.00013 0.00000 -0.00184 -0.00183 2.10718 A20 2.10206 -0.00018 0.00000 -0.00113 -0.00111 2.10095 A21 2.06222 0.00010 0.00000 0.00080 0.00078 2.06300 A22 2.10103 -0.00009 0.00000 -0.00024 -0.00023 2.10080 A23 2.10642 0.00000 0.00000 -0.00037 -0.00036 2.10606 A24 2.09449 -0.00021 0.00000 -0.00065 -0.00071 2.09378 A25 2.09071 0.00022 0.00000 0.00234 0.00231 2.09303 A26 2.02500 0.00016 0.00000 0.00423 0.00420 2.02920 A27 1.98018 0.00008 0.00000 0.00091 0.00083 1.98102 A28 1.91971 -0.00012 0.00000 0.00433 0.00435 1.92406 A29 1.87403 0.00026 0.00000 0.00190 0.00194 1.87597 A30 1.91923 0.00014 0.00000 -0.00074 -0.00071 1.91852 A31 1.90453 -0.00026 0.00000 -0.00289 -0.00288 1.90164 A32 1.86184 -0.00013 0.00000 -0.00386 -0.00388 1.85796 A33 1.97945 0.00016 0.00000 0.00247 0.00238 1.98184 A34 1.87391 0.00022 0.00000 -0.00216 -0.00216 1.87175 A35 1.92045 -0.00047 0.00000 0.00697 0.00701 1.92746 A36 1.90264 -0.00005 0.00000 0.00137 0.00141 1.90404 A37 1.93215 -0.00064 0.00000 -0.01400 -0.01397 1.91818 A38 1.84965 0.00087 0.00000 0.00595 0.00593 1.85558 A39 1.71839 -0.00671 0.00000 0.00672 0.00672 1.72511 D1 0.00446 0.00025 0.00000 -0.02686 -0.02693 -0.02247 D2 -2.64697 -0.00004 0.00000 -0.00139 -0.00136 -2.64833 D3 2.65379 0.00016 0.00000 -0.02172 -0.02183 2.63197 D4 0.00236 -0.00013 0.00000 0.00375 0.00375 0.00611 D5 -3.12133 -0.00001 0.00000 -0.00888 -0.00888 -3.13021 D6 0.00624 0.00006 0.00000 -0.00039 -0.00039 0.00584 D7 -0.43753 -0.00016 0.00000 -0.00678 -0.00678 -0.44432 D8 2.69004 -0.00009 0.00000 0.00172 0.00170 2.69173 D9 1.31153 -0.00107 0.00000 -0.03229 -0.03233 1.27920 D10 -2.38321 -0.00055 0.00000 -0.05522 -0.05518 -2.43838 D11 3.12121 0.00027 0.00000 -0.01091 -0.01087 3.11033 D12 -0.01023 0.00015 0.00000 -0.00595 -0.00594 -0.01617 D13 0.44280 -0.00030 0.00000 0.00662 0.00655 0.44934 D14 -2.68863 -0.00042 0.00000 0.01159 0.01148 -2.67716 D15 0.27195 -0.00167 0.00000 0.06631 0.06631 0.33825 D16 -0.01265 0.00003 0.00000 -0.00336 -0.00335 -0.01600 D17 3.11784 0.00009 0.00000 0.00337 0.00337 3.12121 D18 0.01413 -0.00011 0.00000 0.00567 0.00566 0.01978 D19 -3.11943 -0.00021 0.00000 0.00961 0.00956 -3.10987 D20 0.60123 -0.00015 0.00000 -0.00586 -0.00589 0.59534 D21 -2.71100 -0.00012 0.00000 -0.00300 -0.00302 -2.71402 D22 -2.94578 0.00015 0.00000 -0.01133 -0.01135 -2.95713 D23 0.02518 0.00017 0.00000 -0.00847 -0.00849 0.01669 D24 -0.60411 0.00003 0.00000 0.02535 0.02535 -0.57877 D25 1.49885 0.00022 0.00000 0.02712 0.02710 1.52595 D26 -2.77896 0.00112 0.00000 0.03655 0.03655 -2.74241 D27 2.92811 -0.00026 0.00000 0.03066 0.03066 2.95877 D28 -1.25211 -0.00007 0.00000 0.03243 0.03241 -1.21970 D29 0.75326 0.00083 0.00000 0.04187 0.04186 0.79512 D30 0.01207 0.00000 0.00000 -0.01090 -0.01091 0.00116 D31 2.97897 0.00007 0.00000 -0.00972 -0.00972 2.96925 D32 -2.95960 -0.00003 0.00000 -0.01367 -0.01369 -2.97328 D33 0.00730 0.00004 0.00000 -0.01249 -0.01250 -0.00520 D34 -0.59726 0.00029 0.00000 0.00779 0.00779 -0.58947 D35 2.96119 -0.00018 0.00000 -0.00931 -0.00931 2.95188 D36 2.71959 0.00023 0.00000 0.00659 0.00659 2.72618 D37 -0.00515 -0.00025 0.00000 -0.01051 -0.01051 -0.01566 D38 0.54264 -0.00046 0.00000 0.01178 0.01176 0.55440 D39 2.70048 -0.00031 0.00000 0.01479 0.01477 2.71524 D40 -1.56324 -0.00038 0.00000 0.01353 0.01352 -1.54971 D41 -3.00071 0.00001 0.00000 0.02788 0.02788 -2.97283 D42 -0.84287 0.00017 0.00000 0.03089 0.03089 -0.81198 D43 1.17660 0.00010 0.00000 0.02963 0.02964 1.20624 D44 0.04155 0.00028 0.00000 -0.02563 -0.02566 0.01590 D45 -2.04508 -0.00007 0.00000 -0.02544 -0.02544 -2.07052 D46 2.21007 -0.00073 0.00000 -0.02548 -0.02550 2.18457 D47 -2.11654 0.00026 0.00000 -0.03141 -0.03142 -2.14796 D48 2.08001 -0.00008 0.00000 -0.03122 -0.03120 2.04881 D49 0.05197 -0.00074 0.00000 -0.03126 -0.03126 0.02071 D50 2.13013 0.00049 0.00000 -0.02465 -0.02467 2.10546 D51 0.04350 0.00014 0.00000 -0.02446 -0.02446 0.01904 D52 -1.98454 -0.00052 0.00000 -0.02450 -0.02452 -2.00906 D53 0.64250 -0.00083 0.00000 -0.04554 -0.04560 0.59690 D54 -1.55934 -0.00023 0.00000 -0.04367 -0.04363 -1.60297 D55 2.66321 -0.00033 0.00000 -0.04140 -0.04137 2.62184 Item Value Threshold Converged? Maximum Force 0.006705 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.085492 0.001800 NO RMS Displacement 0.026608 0.001200 NO Predicted change in Energy=-6.478505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740902 1.043634 -0.288197 2 6 0 -0.665863 0.966908 -0.299108 3 1 0 1.431457 0.202615 -0.190747 4 1 0 -1.254826 0.052964 -0.231215 5 6 0 1.113393 2.248670 -1.080581 6 8 0 2.167227 2.775474 -1.399350 7 6 0 -1.162393 2.117258 -1.103818 8 8 0 -2.263502 2.510591 -1.453498 9 8 0 -0.060183 2.876198 -1.544513 10 6 0 -1.364122 1.545051 1.672702 11 6 0 -0.784621 2.811807 1.680898 12 6 0 0.609665 2.899504 1.689640 13 6 0 1.343736 1.715629 1.688258 14 6 0 0.819706 0.514141 2.396960 15 6 0 -0.701074 0.424865 2.398541 16 1 0 -2.445899 1.435158 1.490609 17 1 0 -1.397847 3.711829 1.522566 18 1 0 1.107215 3.868770 1.533373 19 1 0 2.432204 1.743617 1.514672 20 1 0 1.257056 -0.419371 1.953921 21 1 0 -1.070595 0.451138 3.462242 22 1 0 -1.026677 -0.563944 1.975556 23 1 0 1.184348 0.563242 3.461202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408897 0.000000 3 H 1.092555 2.234868 0.000000 4 H 2.228811 1.089395 2.690752 0.000000 5 C 1.489542 2.327953 2.253732 3.339312 0.000000 6 O 2.503664 3.536643 2.936270 4.526261 1.220533 7 C 2.332474 1.489096 3.350763 2.243053 2.279696 8 O 3.540668 2.503603 4.535859 2.924267 3.407505 9 O 2.361854 2.358658 3.347494 3.335052 1.409363 10 C 2.920217 2.170219 3.617988 2.421398 3.770110 11 C 3.054667 2.708908 3.901530 3.389467 3.397845 12 C 2.715385 3.052379 3.388865 3.907531 2.889888 13 C 2.172869 2.923814 2.414035 3.633367 2.829074 14 C 2.738000 3.111382 2.677222 3.379893 3.897196 15 C 3.111387 2.751792 3.361770 2.713037 4.326991 16 H 3.670578 2.567270 4.402273 2.508744 4.465577 17 H 3.869415 3.374742 4.822342 4.059987 3.901735 18 H 3.381375 3.862977 4.064285 4.822176 3.075307 19 H 2.569205 3.673021 2.506917 4.415950 2.954603 20 H 2.726517 3.270402 2.239840 3.362659 4.043178 21 H 4.206943 3.818060 4.434677 3.719424 5.351464 22 H 3.291385 2.765463 3.364952 2.302708 4.672330 23 H 3.805971 4.210244 3.678022 4.454649 4.844946 6 7 8 9 10 6 O 0.000000 7 C 3.406899 0.000000 8 O 4.438970 1.220421 0.000000 9 O 2.234407 1.408925 2.235300 0.000000 10 C 4.839615 2.842038 3.393270 3.717887 0.000000 11 C 4.266457 2.894781 3.478831 3.306393 1.393040 12 C 3.461683 3.399340 4.276174 3.302876 2.393881 13 C 3.366709 3.773284 4.849202 3.710622 2.713270 14 C 4.619677 4.330606 5.321468 4.678539 2.521196 15 C 5.308153 3.917082 4.650768 4.686945 1.490399 16 H 5.606179 2.973836 3.139680 4.120704 1.102487 17 H 4.703628 3.081557 3.324047 3.448855 2.172235 18 H 3.304510 3.895342 4.704018 3.438226 3.395083 19 H 3.102655 4.462872 5.607846 4.105283 3.804798 20 H 4.720156 4.651666 5.708723 4.983466 3.287645 21 H 6.286582 4.861408 5.461582 5.654153 2.117843 22 H 5.722126 4.085315 4.768743 5.015931 2.157185 23 H 5.430008 5.362982 6.311428 5.652947 3.264564 11 12 13 14 15 11 C 0.000000 12 C 1.397068 0.000000 13 C 2.394068 1.392990 0.000000 14 C 2.892383 2.496873 1.490114 0.000000 15 C 2.493889 2.888670 2.520282 1.523399 0.000000 16 H 2.165922 3.394171 3.805136 3.511968 2.211209 17 H 1.100524 2.172070 3.395371 3.988397 3.472312 18 H 2.172090 1.100660 2.171623 3.475914 3.984834 19 H 3.393615 2.165256 1.102578 2.211378 3.512515 20 H 3.831906 3.391739 2.153211 1.122053 2.178233 21 H 2.971149 3.458307 3.251915 2.170722 1.126364 22 H 3.397221 3.841202 3.301189 2.179215 1.123689 23 H 3.478846 2.987778 2.120550 1.126049 2.168690 16 17 18 19 20 16 H 0.000000 17 H 2.506524 0.000000 18 H 4.306845 2.509997 0.000000 19 H 4.887905 4.306183 2.504440 0.000000 20 H 4.167231 4.929644 4.311318 2.500485 0.000000 21 H 2.597517 3.808089 4.488162 4.211072 2.907022 22 H 2.499154 4.315692 4.939430 4.183432 2.288407 23 H 4.221631 4.509949 3.827400 2.596037 1.800752 21 22 23 21 H 0.000000 22 H 1.800710 0.000000 23 H 2.257728 2.892460 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 -0.279991 0.701300 -1.036046 2 6 0 -0.289656 -0.707543 -1.028400 3 1 0 0.141533 1.338660 -1.816921 4 1 0 0.106083 -1.351856 -1.812641 5 6 0 -1.460729 1.145131 -0.243831 6 8 0 -1.933266 2.228525 0.060584 7 6 0 -1.478788 -1.134490 -0.240309 8 8 0 -1.973262 -2.210263 0.055727 9 8 0 -2.150813 0.011173 0.229697 10 6 0 1.303723 -1.361783 0.291814 11 6 0 0.845131 -0.704755 1.431362 12 6 0 0.848397 0.692307 1.433768 13 6 0 1.308649 1.351479 0.296191 14 6 0 2.407499 0.756335 -0.515456 15 6 0 2.411824 -0.767040 -0.507988 16 1 0 1.154663 -2.448915 0.185041 17 1 0 0.346545 -1.261483 2.239212 18 1 0 0.348109 1.248512 2.241109 19 1 0 1.159430 2.438981 0.192509 20 1 0 2.358361 1.133378 -1.571121 21 1 0 3.379278 -1.130554 -0.060121 22 1 0 2.386652 -1.154838 -1.562339 23 1 0 3.381721 1.126983 -0.089432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579861 0.8553880 0.6494461 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 422.2682851805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.020045 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.130D+00 DiagD=T ESCF= 32.095845 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.487D-01 DiagD=T ESCF= 5.076003 Diff=-0.270D+02 RMSDP= 0.218D-01. It= 4 PL= 0.289D-01 DiagD=F ESCF= -3.090101 Diff=-0.817D+01 RMSDP= 0.469D-02. It= 5 PL= 0.136D-01 DiagD=F ESCF= -1.250114 Diff= 0.184D+01 RMSDP= 0.226D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.349665 Diff=-0.996D-01 RMSDP= 0.360D-02. It= 7 PL= 0.331D-02 DiagD=F ESCF= -1.501234 Diff=-0.152D+00 RMSDP= 0.349D-03. It= 8 PL= 0.984D-03 DiagD=F ESCF= -1.399282 Diff= 0.102D+00 RMSDP= 0.218D-03. It= 9 PL= 0.540D-03 DiagD=F ESCF= -1.400198 Diff=-0.915D-03 RMSDP= 0.243D-03. It= 10 PL= 0.800D-04 DiagD=F ESCF= -1.400942 Diff=-0.745D-03 RMSDP= 0.257D-04. It= 11 PL= 0.474D-04 DiagD=F ESCF= -1.400550 Diff= 0.393D-03 RMSDP= 0.177D-04. It= 12 PL= 0.295D-04 DiagD=F ESCF= -1.400555 Diff=-0.516D-05 RMSDP= 0.319D-04. It= 13 PL= 0.813D-05 DiagD=F ESCF= -1.400566 Diff=-0.106D-04 RMSDP= 0.465D-05. It= 14 PL= 0.767D-05 DiagD=F ESCF= -1.400560 Diff= 0.564D-05 RMSDP= 0.309D-05. It= 15 PL= 0.530D-05 DiagD=F ESCF= -1.400560 Diff=-0.149D-06 RMSDP= 0.630D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.400560 Diff=-0.391D-06 RMSDP= 0.775D-06. It= 17 PL= 0.110D-05 DiagD=F ESCF= -1.400560 Diff= 0.222D-06 RMSDP= 0.489D-06. It= 18 PL= 0.790D-06 DiagD=F ESCF= -1.400560 Diff=-0.390D-08 RMSDP= 0.112D-05. It= 19 PL= 0.213D-06 DiagD=F ESCF= -1.400560 Diff=-0.119D-07 RMSDP= 0.106D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= -1.400560 Diff= 0.746D-08 RMSDP= 0.607D-07. Energy= -0.051470649795 NIter= 21. Dipole moment= 2.298597 -0.016611 -0.766142 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002224192 0.001422721 -0.000689280 2 6 0.002514000 0.000105828 -0.000600866 3 1 0.000181626 0.000396842 0.000471248 4 1 -0.001697786 -0.001834598 0.002021374 5 6 0.000223967 0.000113299 0.000670795 6 8 0.000100912 -0.000057306 -0.000161754 7 6 0.000830036 0.000388099 0.000527161 8 8 -0.000007443 0.000147286 0.000160529 9 8 0.000137869 -0.000290492 -0.000328626 10 6 -0.000459629 0.000298986 0.000539727 11 6 -0.001222757 -0.000630321 -0.000241625 12 6 0.001440397 -0.000908635 -0.000560705 13 6 0.000330985 0.000679056 0.000573818 14 6 -0.000767362 0.000064751 -0.000191463 15 6 0.000024110 -0.000961150 -0.001038382 16 1 0.000240222 -0.000095350 -0.000320345 17 1 0.000037476 0.000060534 -0.000188608 18 1 -0.000075594 0.000056532 0.000093921 19 1 -0.000211535 -0.000136110 -0.000181357 20 1 0.000190708 0.000020556 -0.000222395 21 1 0.000081334 -0.000051912 -0.000016581 22 1 0.000129716 0.001198356 -0.000330005 23 1 0.000202940 0.000013026 0.000013418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514000 RMS 0.000743350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005358519 RMS 0.000765520 Search for a saddle point. Step number 37 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 19 20 21 26 28 29 31 32 33 34 35 36 37 Eigenvalues --- -0.20607 0.00096 0.00634 0.01164 0.01256 Eigenvalues --- 0.01344 0.01518 0.01947 0.02588 0.02988 Eigenvalues --- 0.03507 0.03776 0.04201 0.04714 0.04916 Eigenvalues --- 0.05574 0.05748 0.06012 0.07666 0.08162 Eigenvalues --- 0.08655 0.09596 0.10336 0.10445 0.11239 Eigenvalues --- 0.11342 0.11571 0.12239 0.13596 0.15404 Eigenvalues --- 0.16989 0.17396 0.18459 0.22812 0.28993 Eigenvalues --- 0.29465 0.30554 0.31306 0.32055 0.33062 Eigenvalues --- 0.33223 0.34908 0.35462 0.36143 0.36515 Eigenvalues --- 0.36899 0.38740 0.38957 0.40942 0.41532 Eigenvalues --- 0.42756 0.45093 0.48250 0.54201 0.62333 Eigenvalues --- 0.71873 0.76343 0.92539 1.12400 1.19171 Eigenvalues --- 1.21028 1.49870 5.871871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.23763 -0.02566 -0.01240 0.02218 -0.00915 R6 R7 R8 R9 R10 1 -0.17614 -0.00474 0.00991 -0.00393 -0.00258 R11 R12 R13 R14 R15 1 -0.21429 -0.04727 -0.01613 0.20231 0.00480 R16 R17 R18 R19 R20 1 -0.19402 0.00031 -0.04049 -0.00658 0.03501 R21 R22 R23 R24 A1 1 -0.00069 0.00374 0.00557 0.02915 0.01525 A2 A3 A4 A5 A6 1 0.03169 0.04043 0.08652 0.04563 -0.05354 A7 A8 A9 A10 A11 1 0.24143 0.01926 -0.02157 0.00236 0.01436 A12 A13 A14 A15 A16 1 -0.02780 0.01408 -0.02666 0.01943 0.03638 A17 A18 A19 A20 A21 1 0.01501 0.06140 0.00206 -0.06128 0.02806 A22 A23 A24 A25 A26 1 -0.04880 0.02740 0.02070 0.04483 0.02644 A27 A28 A29 A30 A31 1 0.04859 0.01401 -0.03374 0.02468 -0.03956 A32 A33 A34 A35 A36 1 -0.02077 0.03548 -0.06661 0.10955 -0.03638 A37 A38 A39 D1 D2 1 -0.03750 -0.01016 0.16709 -0.05816 -0.19283 D3 D4 D5 D6 D7 1 0.13628 0.00162 -0.05033 -0.03993 0.12321 D8 D9 D10 D11 D12 1 0.13361 -0.19560 -0.01202 0.09433 0.03727 D13 D14 D15 D16 D17 1 -0.07824 -0.13530 0.12965 0.06369 0.07200 D18 D19 D20 D21 D22 1 -0.06304 -0.10827 -0.19741 -0.18852 0.00107 D23 D24 D25 D26 D27 1 0.00996 0.20159 0.13196 0.13965 0.00547 D28 D29 D30 D31 D32 1 -0.06416 -0.05647 -0.01285 0.03302 -0.02797 D33 D34 D35 D36 D37 1 0.01791 0.21891 -0.04856 0.18077 -0.08670 D38 D39 D40 D41 D42 1 -0.19923 -0.12028 -0.15649 0.06294 0.14190 D43 D44 D45 D46 D47 1 0.10568 -0.00258 0.08431 0.13856 -0.07542 D48 D49 D50 D51 D52 1 0.01147 0.06572 -0.04160 0.04529 0.09955 D53 D54 D55 1 0.03881 -0.05844 0.01004 RFO step: Lambda0=7.849300803D-07 Lambda=-1.52625930D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01522652 RMS(Int)= 0.00012587 Iteration 2 RMS(Cart)= 0.00024369 RMS(Int)= 0.00002734 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66243 -0.00123 0.00000 -0.00079 -0.00079 2.66164 R2 2.06463 -0.00015 0.00000 0.00118 0.00118 2.06580 R3 2.81483 -0.00041 0.00000 -0.00116 -0.00116 2.81367 R4 2.05866 0.00281 0.00000 0.01087 0.01087 2.06952 R5 2.81398 0.00017 0.00000 0.00133 0.00132 2.81531 R6 4.35149 -0.00189 0.00000 -0.05366 -0.05366 4.29783 R7 2.30647 0.00010 0.00000 0.00006 0.00006 2.30654 R8 2.66331 -0.00055 0.00000 -0.00182 -0.00182 2.66149 R9 2.30626 0.00001 0.00000 0.00023 0.00023 2.30650 R10 2.66248 -0.00002 0.00000 0.00057 0.00056 2.66304 R11 2.63246 -0.00053 0.00000 0.00063 0.00064 2.63310 R12 2.81645 -0.00008 0.00000 0.00235 0.00235 2.81879 R13 2.08340 -0.00017 0.00000 -0.00033 -0.00033 2.08307 R14 2.64008 0.00122 0.00000 0.00149 0.00151 2.64159 R15 2.07969 0.00006 0.00000 0.00024 0.00024 2.07993 R16 2.63237 -0.00077 0.00000 0.00075 0.00076 2.63313 R17 2.07995 0.00000 0.00000 -0.00028 -0.00028 2.07967 R18 2.81591 -0.00014 0.00000 0.00189 0.00188 2.81779 R19 2.08357 -0.00018 0.00000 -0.00032 -0.00032 2.08324 R20 2.87881 -0.00013 0.00000 -0.00136 -0.00138 2.87743 R21 2.12037 0.00015 0.00000 0.00037 0.00037 2.12074 R22 2.12792 0.00008 0.00000 0.00023 0.00023 2.12815 R23 2.12852 -0.00004 0.00000 -0.00032 -0.00032 2.12820 R24 2.12346 -0.00211 0.00000 -0.00444 -0.00444 2.11902 A1 2.20169 -0.00028 0.00000 0.00101 0.00099 2.20268 A2 1.86464 0.00112 0.00000 0.00639 0.00638 1.87102 A3 2.10846 -0.00066 0.00000 -0.01151 -0.01151 2.09695 A4 2.19570 0.00117 0.00000 0.00210 0.00210 2.19780 A5 1.87031 -0.00098 0.00000 -0.00688 -0.00691 1.86340 A6 2.09614 0.00017 0.00000 0.00909 0.00909 2.10523 A7 1.80382 -0.00208 0.00000 0.00888 0.00888 1.81270 A8 2.35185 0.00017 0.00000 0.00025 0.00024 2.35209 A9 1.90402 -0.00037 0.00000 -0.00254 -0.00256 1.90146 A10 2.02731 0.00020 0.00000 0.00225 0.00224 2.02955 A11 2.35274 -0.00023 0.00000 -0.00149 -0.00148 2.35127 A12 1.90107 0.00053 0.00000 0.00400 0.00397 1.90504 A13 2.02929 -0.00030 0.00000 -0.00250 -0.00249 2.02680 A14 1.88454 -0.00029 0.00000 -0.00072 -0.00075 1.88379 A15 2.08924 -0.00007 0.00000 0.00372 0.00365 2.09290 A16 2.09416 0.00013 0.00000 -0.00197 -0.00196 2.09220 A17 2.02867 0.00008 0.00000 0.00089 0.00092 2.02959 A18 2.06268 -0.00010 0.00000 0.00054 0.00053 2.06321 A19 2.10718 0.00012 0.00000 -0.00009 -0.00009 2.10709 A20 2.10095 -0.00003 0.00000 -0.00111 -0.00110 2.09985 A21 2.06300 0.00006 0.00000 -0.00210 -0.00211 2.06089 A22 2.10080 -0.00011 0.00000 -0.00028 -0.00027 2.10053 A23 2.10606 0.00006 0.00000 0.00247 0.00247 2.10853 A24 2.09378 -0.00001 0.00000 -0.00527 -0.00537 2.08841 A25 2.09303 0.00014 0.00000 0.00119 0.00114 2.09416 A26 2.02920 -0.00002 0.00000 -0.00239 -0.00240 2.02679 A27 1.98102 0.00013 0.00000 0.00171 0.00159 1.98261 A28 1.92406 -0.00039 0.00000 -0.00290 -0.00286 1.92119 A29 1.87597 0.00006 0.00000 -0.00721 -0.00717 1.86880 A30 1.91852 0.00018 0.00000 0.00352 0.00354 1.92206 A31 1.90164 0.00003 0.00000 0.00062 0.00066 1.90231 A32 1.85796 0.00000 0.00000 0.00424 0.00421 1.86217 A33 1.98184 0.00016 0.00000 -0.00219 -0.00227 1.97957 A34 1.87175 0.00023 0.00000 0.00700 0.00701 1.87876 A35 1.92746 -0.00067 0.00000 -0.00922 -0.00918 1.91828 A36 1.90404 -0.00001 0.00000 0.00024 0.00027 1.90432 A37 1.91818 -0.00012 0.00000 0.01025 0.01027 1.92846 A38 1.85558 0.00046 0.00000 -0.00643 -0.00644 1.84914 A39 1.72511 -0.00536 0.00000 0.01250 0.01250 1.73762 D1 -0.02247 0.00007 0.00000 0.01063 0.01063 -0.01184 D2 -2.64833 -0.00056 0.00000 -0.00014 -0.00010 -2.64843 D3 2.63197 0.00033 0.00000 -0.00102 -0.00104 2.63093 D4 0.00611 -0.00030 0.00000 -0.01179 -0.01178 -0.00566 D5 -3.13021 0.00006 0.00000 0.01437 0.01437 -3.11584 D6 0.00584 0.00006 0.00000 0.00495 0.00497 0.01082 D7 -0.44432 0.00039 0.00000 0.00732 0.00733 -0.43698 D8 2.69173 0.00039 0.00000 -0.00210 -0.00206 2.68967 D9 1.27920 -0.00097 0.00000 -0.01423 -0.01425 1.26495 D10 -2.43838 -0.00050 0.00000 -0.00670 -0.00668 -2.44507 D11 3.11033 0.00049 0.00000 0.01518 0.01516 3.12549 D12 -0.01617 0.00045 0.00000 0.01495 0.01493 -0.00124 D13 0.44934 -0.00048 0.00000 0.00723 0.00723 0.45657 D14 -2.67716 -0.00052 0.00000 0.00701 0.00700 -2.67016 D15 0.33825 -0.00189 0.00000 0.00849 0.00849 0.34674 D16 -0.01600 0.00023 0.00000 0.00446 0.00446 -0.01154 D17 3.12121 0.00023 0.00000 -0.00300 -0.00299 3.11822 D18 0.01978 -0.00041 0.00000 -0.01173 -0.01176 0.00802 D19 -3.10987 -0.00044 0.00000 -0.01191 -0.01194 -3.12181 D20 0.59534 -0.00020 0.00000 -0.00446 -0.00449 0.59085 D21 -2.71402 -0.00027 0.00000 -0.00899 -0.00900 -2.72302 D22 -2.95713 0.00022 0.00000 0.00304 0.00300 -2.95413 D23 0.01669 0.00015 0.00000 -0.00150 -0.00151 0.01519 D24 -0.57877 0.00004 0.00000 0.01930 0.01929 -0.55948 D25 1.52595 0.00028 0.00000 0.02307 0.02308 1.54903 D26 -2.74241 0.00061 0.00000 0.01456 0.01454 -2.72787 D27 2.95877 -0.00037 0.00000 0.01277 0.01276 2.97152 D28 -1.21970 -0.00013 0.00000 0.01654 0.01654 -1.20316 D29 0.79512 0.00020 0.00000 0.00802 0.00801 0.80313 D30 0.00116 0.00003 0.00000 0.00200 0.00201 0.00317 D31 2.96925 0.00008 0.00000 0.00283 0.00287 2.97211 D32 -2.97328 0.00009 0.00000 0.00642 0.00640 -2.96688 D33 -0.00520 0.00013 0.00000 0.00725 0.00725 0.00206 D34 -0.58947 0.00020 0.00000 -0.01202 -0.01197 -0.60144 D35 2.95188 -0.00012 0.00000 0.00692 0.00697 2.95885 D36 2.72618 0.00017 0.00000 -0.01256 -0.01254 2.71363 D37 -0.01566 -0.00014 0.00000 0.00638 0.00640 -0.00926 D38 0.55440 -0.00024 0.00000 0.02671 0.02672 0.58112 D39 2.71524 -0.00022 0.00000 0.03037 0.03034 2.74559 D40 -1.54971 -0.00040 0.00000 0.02984 0.02985 -1.51986 D41 -2.97283 0.00010 0.00000 0.00927 0.00931 -2.96352 D42 -0.81198 0.00012 0.00000 0.01292 0.01293 -0.79906 D43 1.20624 -0.00006 0.00000 0.01240 0.01244 1.21868 D44 0.01590 0.00015 0.00000 -0.02857 -0.02858 -0.01268 D45 -2.07052 -0.00024 0.00000 -0.03620 -0.03619 -2.10671 D46 2.18457 -0.00072 0.00000 -0.03438 -0.03439 2.15018 D47 -2.14796 0.00044 0.00000 -0.02872 -0.02871 -2.17667 D48 2.04881 0.00005 0.00000 -0.03635 -0.03632 2.01249 D49 0.02071 -0.00043 0.00000 -0.03453 -0.03452 -0.01381 D50 2.10546 0.00032 0.00000 -0.03617 -0.03617 2.06928 D51 0.01904 -0.00007 0.00000 -0.04379 -0.04379 -0.02475 D52 -2.00906 -0.00055 0.00000 -0.04197 -0.04199 -2.05105 D53 0.59690 -0.00028 0.00000 -0.00226 -0.00233 0.59457 D54 -1.60297 0.00009 0.00000 -0.00024 -0.00020 -1.60317 D55 2.62184 -0.00009 0.00000 -0.00226 -0.00223 2.61962 Item Value Threshold Converged? Maximum Force 0.005359 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.065923 0.001800 NO RMS Displacement 0.015141 0.001200 NO Predicted change in Energy=-7.762230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739204 1.049858 -0.284425 2 6 0 -0.667191 0.973967 -0.294832 3 1 0 1.430551 0.208565 -0.187980 4 1 0 -1.261801 0.057530 -0.217862 5 6 0 1.121700 2.243736 -1.087709 6 8 0 2.179966 2.754118 -1.418415 7 6 0 -1.153911 2.128928 -1.100226 8 8 0 -2.252966 2.535544 -1.441505 9 8 0 -0.047757 2.874061 -1.555317 10 6 0 -1.368810 1.539782 1.680782 11 6 0 -0.790718 2.807571 1.685142 12 6 0 0.604233 2.897808 1.684399 13 6 0 1.338103 1.713369 1.675432 14 6 0 0.819207 0.518398 2.400831 15 6 0 -0.699924 0.414747 2.396240 16 1 0 -2.451200 1.430498 1.503070 17 1 0 -1.405638 3.706598 1.526837 18 1 0 1.098617 3.868426 1.527513 19 1 0 2.426282 1.740736 1.501030 20 1 0 1.271343 -0.416663 1.975774 21 1 0 -1.072782 0.416253 3.458920 22 1 0 -1.025271 -0.564326 1.956961 23 1 0 1.178067 0.596243 3.465450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408479 0.000000 3 H 1.093177 2.235570 0.000000 4 H 2.234539 1.095145 2.696750 0.000000 5 C 1.488930 2.332616 2.246513 3.349209 0.000000 6 O 2.503244 3.540859 2.924967 4.534167 1.220567 7 C 2.326759 1.489795 3.346554 2.254083 2.278540 8 O 3.535417 2.503611 4.533701 2.936028 3.405685 9 O 2.358429 2.362812 3.340639 3.345973 1.408402 10 C 2.923318 2.171512 3.619507 2.411093 3.789820 11 C 3.051132 2.701417 3.898391 3.377287 3.415253 12 C 2.703591 3.038920 3.379443 3.894593 2.894851 13 C 2.154057 2.906863 2.396932 3.617438 2.821890 14 C 2.738513 3.111835 2.677999 3.376470 3.903614 15 C 3.108122 2.748757 3.355537 2.697562 4.336060 16 H 3.676779 2.573628 4.406899 2.502263 4.487661 17 H 3.865137 3.366163 4.818796 4.047266 3.919598 18 H 3.369958 3.849274 4.055573 4.810492 3.078885 19 H 2.551743 3.658227 2.488330 4.403377 2.942195 20 H 2.746335 3.293541 2.257895 3.384334 4.060178 21 H 4.206826 3.816569 4.428283 3.699073 5.369104 22 H 3.277617 2.750479 3.350999 2.274315 4.665266 23 H 3.802622 4.205635 3.682607 4.450837 4.842382 6 7 8 9 10 6 O 0.000000 7 C 3.406882 0.000000 8 O 4.438377 1.220545 0.000000 9 O 2.235146 1.409223 2.233941 0.000000 10 C 4.865537 2.850838 3.394399 3.741366 0.000000 11 C 4.296497 2.889764 3.462382 3.325204 1.393377 12 C 3.482963 3.381772 4.250423 3.304756 2.395235 13 C 3.371020 3.753278 4.825664 3.702100 2.712478 14 C 4.629984 4.329480 5.317017 4.685283 2.519745 15 C 5.321468 3.920433 4.651667 4.699824 1.491641 16 H 5.633360 2.991306 3.151340 4.148993 1.102312 17 H 4.736906 3.074714 3.301573 3.469384 2.172591 18 H 3.330088 3.873596 4.671696 3.436098 3.396215 19 H 3.100125 4.442409 5.584406 4.092254 3.804657 20 H 4.732861 4.671580 5.728357 5.003748 3.299258 21 H 6.311449 4.870898 5.467942 5.677505 2.124082 22 H 5.716536 4.076341 4.760882 5.011400 2.149782 23 H 5.432528 5.350947 6.293733 5.647937 3.249906 11 12 13 14 15 11 C 0.000000 12 C 1.397867 0.000000 13 C 2.393585 1.393392 0.000000 14 C 2.888664 2.494210 1.491111 0.000000 15 C 2.497901 2.893638 2.521812 1.522670 0.000000 16 H 2.164874 3.394341 3.803753 3.511902 2.212796 17 H 1.100653 2.172222 3.394577 3.984773 3.477093 18 H 2.172521 1.100512 2.173362 3.473246 3.989654 19 H 3.394278 2.166172 1.102406 2.210530 3.511811 20 H 3.838261 3.393473 2.152139 1.122248 2.180351 21 H 2.990694 3.481296 3.267370 2.170163 1.126194 22 H 3.390957 3.836137 3.294342 2.184356 1.121339 23 H 3.454791 2.966249 2.116069 1.126168 2.168640 16 17 18 19 20 16 H 0.000000 17 H 2.504875 0.000000 18 H 4.306424 2.509478 0.000000 19 H 4.887338 4.306842 2.508078 0.000000 20 H 4.182437 4.936502 4.311932 2.492717 0.000000 21 H 2.598860 3.830158 4.512517 4.222681 2.896273 22 H 2.493715 4.309348 4.934026 4.175452 2.301433 23 H 4.209334 4.484201 3.803826 2.593617 1.803833 21 22 23 21 H 0.000000 22 H 1.794345 0.000000 23 H 2.258044 2.911556 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 0.286274 -0.706467 -1.019920 2 6 0 0.276823 0.701954 -1.028554 3 1 0 -0.126379 -1.359709 -1.793243 4 1 0 -0.137432 1.336896 -1.818859 5 6 0 1.479252 -1.134012 -0.238306 6 8 0 1.971351 -2.210689 0.058998 7 6 0 1.462986 1.144465 -0.243256 8 8 0 1.940390 2.227579 0.054534 9 8 0 2.158784 0.010633 0.221716 10 6 0 -1.332421 1.354672 0.275193 11 6 0 -0.860243 0.719264 1.421841 12 6 0 -0.834961 -0.678256 1.440047 13 6 0 -1.280320 -1.357112 0.307638 14 6 0 -2.400695 -0.792390 -0.498130 15 6 0 -2.425268 0.729845 -0.524975 16 1 0 -1.201910 2.442859 0.157261 17 1 0 -0.368998 1.294224 2.221551 18 1 0 -0.325535 -1.214657 2.254840 19 1 0 -1.116027 -2.443369 0.216251 20 1 0 -2.364586 -1.196523 -1.544464 21 1 0 -3.405615 1.090236 -0.103843 22 1 0 -2.387325 1.104505 -1.581191 23 1 0 -3.358950 -1.166415 -0.039755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604239 0.8543313 0.6482946 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 422.2684983880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 203.998342 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.061421 Diff=-0.172D+03 RMSDP= 0.347D-01. It= 3 PL= 0.486D-01 DiagD=T ESCF= 5.070522 Diff=-0.270D+02 RMSDP= 0.218D-01. It= 4 PL= 0.286D-01 DiagD=F ESCF= -3.063951 Diff=-0.813D+01 RMSDP= 0.471D-02. It= 5 PL= 0.134D-01 DiagD=F ESCF= -1.249563 Diff= 0.181D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.349817 Diff=-0.100D+00 RMSDP= 0.360D-02. It= 7 PL= 0.335D-02 DiagD=F ESCF= -1.501809 Diff=-0.152D+00 RMSDP= 0.350D-03. It= 8 PL= 0.975D-03 DiagD=F ESCF= -1.399663 Diff= 0.102D+00 RMSDP= 0.218D-03. It= 9 PL= 0.550D-03 DiagD=F ESCF= -1.400579 Diff=-0.916D-03 RMSDP= 0.243D-03. It= 10 PL= 0.818D-04 DiagD=F ESCF= -1.401324 Diff=-0.745D-03 RMSDP= 0.256D-04. It= 11 PL= 0.476D-04 DiagD=F ESCF= -1.400931 Diff= 0.394D-03 RMSDP= 0.177D-04. It= 12 PL= 0.297D-04 DiagD=F ESCF= -1.400936 Diff=-0.517D-05 RMSDP= 0.318D-04. It= 13 PL= 0.819D-05 DiagD=F ESCF= -1.400946 Diff=-0.106D-04 RMSDP= 0.466D-05. It= 14 PL= 0.760D-05 DiagD=F ESCF= -1.400941 Diff= 0.562D-05 RMSDP= 0.311D-05. It= 15 PL= 0.522D-05 DiagD=F ESCF= -1.400941 Diff=-0.151D-06 RMSDP= 0.633D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.400941 Diff=-0.396D-06 RMSDP= 0.787D-06. It= 17 PL= 0.113D-05 DiagD=F ESCF= -1.400941 Diff= 0.224D-06 RMSDP= 0.500D-06. It= 18 PL= 0.793D-06 DiagD=F ESCF= -1.400941 Diff=-0.385D-08 RMSDP= 0.116D-05. It= 19 PL= 0.212D-06 DiagD=F ESCF= -1.400941 Diff=-0.129D-07 RMSDP= 0.106D-06. It= 20 PL= 0.168D-06 DiagD=F ESCF= -1.400941 Diff= 0.811D-08 RMSDP= 0.606D-07. Energy= -0.051484642476 NIter= 21. Dipole moment= -2.313642 -0.010584 -0.757025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001377699 -0.000784185 0.001369866 2 6 -0.000772686 -0.000755555 0.000170640 3 1 -0.000276392 -0.000302715 0.000209442 4 1 0.000518917 0.001733596 0.000524360 5 6 -0.000278194 0.000051612 -0.000106077 6 8 -0.000089990 0.000096663 0.000175211 7 6 -0.000860849 -0.000516165 0.000013315 8 8 -0.000092726 0.000094697 0.000112353 9 8 -0.000228912 -0.000000603 0.000136876 10 6 0.000562911 -0.000013259 0.000042801 11 6 0.001001102 0.000000000 -0.000180544 12 6 -0.001452439 0.000368073 -0.000383650 13 6 0.000572876 -0.000200535 0.000487603 14 6 -0.000047722 0.000000958 -0.000548001 15 6 -0.000803620 0.001013622 -0.001028649 16 1 0.000174474 -0.000265404 -0.000293299 17 1 0.000014749 -0.000025111 0.000114791 18 1 0.000003576 -0.000014227 0.000059731 19 1 0.000057293 0.000068446 -0.000174337 20 1 -0.000282887 0.000016017 0.000062941 21 1 0.000077209 0.000633913 0.000059529 22 1 0.000737638 -0.000627619 -0.000923958 23 1 0.000087973 -0.000572220 0.000099057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733596 RMS 0.000549807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005557573 RMS 0.000871935 Search for a saddle point. Step number 38 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 21 28 31 32 33 34 35 36 37 38 Eigenvalues --- -0.20677 -0.00333 0.00659 0.01158 0.01225 Eigenvalues --- 0.01347 0.01511 0.01952 0.02601 0.02988 Eigenvalues --- 0.03584 0.03775 0.04187 0.04699 0.04905 Eigenvalues --- 0.05582 0.05841 0.06008 0.07662 0.08152 Eigenvalues --- 0.08832 0.09549 0.10289 0.10464 0.11232 Eigenvalues --- 0.11356 0.11567 0.12219 0.13599 0.15437 Eigenvalues --- 0.16978 0.17389 0.18465 0.22822 0.28978 Eigenvalues --- 0.29466 0.30556 0.31305 0.32070 0.33062 Eigenvalues --- 0.33213 0.34922 0.35464 0.36151 0.36504 Eigenvalues --- 0.36905 0.38749 0.38966 0.40940 0.41516 Eigenvalues --- 0.42737 0.45087 0.48253 0.54189 0.62424 Eigenvalues --- 0.71821 0.76404 0.92570 1.12371 1.19172 Eigenvalues --- 1.21028 1.49869 5.870381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.23688 -0.02576 -0.01240 0.01944 -0.00961 R6 R7 R8 R9 R10 1 -0.16856 -0.00475 0.01024 -0.00401 -0.00266 R11 R12 R13 R14 R15 1 -0.21405 -0.04791 -0.01603 0.20189 0.00472 R16 R17 R18 R19 R20 1 -0.19424 0.00042 -0.04017 -0.00665 0.03544 R21 R22 R23 R24 A1 1 -0.00081 0.00400 0.00576 0.02962 0.01558 A2 A3 A4 A5 A6 1 0.03083 0.04403 0.08255 0.04645 -0.05263 A7 A8 A9 A10 A11 1 0.24450 0.01939 -0.02111 0.00186 0.01485 A12 A13 A14 A15 A16 1 -0.02901 0.01480 -0.02645 0.01738 0.03679 A17 A18 A19 A20 A21 1 0.01455 0.06070 0.00283 -0.06088 0.02883 A22 A23 A24 A25 A26 1 -0.04889 0.02669 0.02450 0.04539 0.02741 A27 A28 A29 A30 A31 1 0.04826 0.01452 -0.03215 0.02576 -0.04046 A32 A33 A34 A35 A36 1 -0.02299 0.03570 -0.06873 0.11231 -0.03627 A37 A38 A39 D1 D2 1 -0.03983 -0.00861 0.16189 -0.05943 -0.19316 D3 D4 D5 D6 D7 1 0.13955 0.00582 -0.05421 -0.04179 0.12093 D8 D9 D10 D11 D12 1 0.13335 -0.18677 -0.00342 0.08951 0.03184 D13 D14 D15 D16 D17 1 -0.08069 -0.13837 0.11866 0.06201 0.07206 D18 D19 D20 D21 D22 1 -0.05822 -0.10395 -0.19555 -0.18412 0.00098 D23 D24 D25 D26 D27 1 0.01241 0.19098 0.12009 0.13060 -0.00370 D28 D29 D30 D31 D32 1 -0.07459 -0.06409 -0.01157 0.03413 -0.02940 D33 D34 D35 D36 D37 1 0.01630 0.22040 -0.04858 0.18229 -0.08669 D38 D39 D40 D41 D42 1 -0.20942 -0.12878 -0.16626 0.05374 0.13438 D43 D44 D45 D46 D47 1 0.09690 0.01052 0.09992 0.15424 -0.06407 D48 D49 D50 D51 D52 1 0.02533 0.07966 -0.02736 0.06203 0.11636 D53 D54 D55 1 0.04472 -0.05390 0.01500 RFO step: Lambda0=1.505467445D-05 Lambda=-3.33835367D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.019 Iteration 1 RMS(Cart)= 0.02761946 RMS(Int)= 0.00055555 Iteration 2 RMS(Cart)= 0.00127073 RMS(Int)= 0.00011542 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00011542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66164 0.00031 0.00000 0.00060 0.00061 2.66225 R2 2.06580 0.00008 0.00000 -0.00029 -0.00029 2.06552 R3 2.81367 0.00024 0.00000 0.00312 0.00312 2.81679 R4 2.06952 -0.00258 0.00000 -0.01030 -0.01030 2.05922 R5 2.81531 -0.00056 0.00000 -0.00395 -0.00395 2.81135 R6 4.29783 -0.00252 0.00000 -0.06194 -0.06194 4.23589 R7 2.30654 -0.00009 0.00000 -0.00012 -0.00012 2.30642 R8 2.66149 0.00053 0.00000 0.00055 0.00054 2.66204 R9 2.30650 0.00008 0.00000 -0.00021 -0.00021 2.30628 R10 2.66304 -0.00014 0.00000 0.00064 0.00064 2.66368 R11 2.63310 0.00001 0.00000 -0.00374 -0.00368 2.62942 R12 2.81879 -0.00040 0.00000 -0.00415 -0.00424 2.81455 R13 2.08307 -0.00010 0.00000 -0.00002 -0.00002 2.08304 R14 2.64159 -0.00094 0.00000 -0.00116 -0.00101 2.64058 R15 2.07993 -0.00005 0.00000 0.00020 0.00020 2.08014 R16 2.63313 0.00056 0.00000 0.00052 0.00060 2.63373 R17 2.07967 -0.00002 0.00000 0.00007 0.00007 2.07974 R18 2.81779 0.00019 0.00000 -0.00050 -0.00054 2.81725 R19 2.08324 0.00009 0.00000 0.00057 0.00057 2.08382 R20 2.87743 -0.00014 0.00000 0.00202 0.00186 2.87929 R21 2.12074 -0.00015 0.00000 -0.00174 -0.00174 2.11900 R22 2.12815 0.00008 0.00000 0.00036 0.00036 2.12851 R23 2.12820 0.00003 0.00000 -0.00024 -0.00024 2.12796 R24 2.11902 0.00021 0.00000 0.00621 0.00621 2.12524 A1 2.20268 0.00008 0.00000 -0.00670 -0.00668 2.19600 A2 1.87102 -0.00109 0.00000 -0.00795 -0.00794 1.86307 A3 2.09695 0.00098 0.00000 0.01426 0.01425 2.11120 A4 2.19780 -0.00025 0.00000 -0.00451 -0.00451 2.19328 A5 1.86340 0.00125 0.00000 0.00858 0.00859 1.87198 A6 2.10523 -0.00068 0.00000 -0.00573 -0.00573 2.09950 A7 1.81270 -0.00556 0.00000 -0.02139 -0.02139 1.79131 A8 2.35209 -0.00010 0.00000 -0.00179 -0.00180 2.35029 A9 1.90146 0.00027 0.00000 0.00288 0.00288 1.90434 A10 2.02955 -0.00016 0.00000 -0.00101 -0.00102 2.02853 A11 2.35127 0.00029 0.00000 0.00313 0.00313 2.35440 A12 1.90504 -0.00064 0.00000 -0.00423 -0.00423 1.90081 A13 2.02680 0.00035 0.00000 0.00114 0.00114 2.02794 A14 1.88379 0.00022 0.00000 0.00074 0.00073 1.88452 A15 2.09290 0.00015 0.00000 0.00790 0.00746 2.10036 A16 2.09220 0.00015 0.00000 0.00145 0.00153 2.09373 A17 2.02959 -0.00025 0.00000 -0.00103 -0.00094 2.02866 A18 2.06321 0.00008 0.00000 0.00279 0.00267 2.06588 A19 2.10709 -0.00002 0.00000 -0.00141 -0.00135 2.10574 A20 2.09985 -0.00006 0.00000 -0.00097 -0.00090 2.09895 A21 2.06089 -0.00002 0.00000 -0.00054 -0.00064 2.06025 A22 2.10053 0.00002 0.00000 0.00152 0.00157 2.10210 A23 2.10853 0.00000 0.00000 -0.00053 -0.00048 2.10805 A24 2.08841 -0.00011 0.00000 -0.00635 -0.00667 2.08174 A25 2.09416 0.00002 0.00000 -0.00094 -0.00081 2.09336 A26 2.02679 0.00015 0.00000 0.00309 0.00320 2.02999 A27 1.98261 -0.00007 0.00000 -0.00348 -0.00409 1.97852 A28 1.92119 0.00018 0.00000 0.00760 0.00780 1.92899 A29 1.86880 0.00023 0.00000 0.00019 0.00036 1.86916 A30 1.92206 -0.00014 0.00000 -0.00086 -0.00064 1.92143 A31 1.90231 -0.00008 0.00000 -0.00245 -0.00234 1.89996 A32 1.86217 -0.00012 0.00000 -0.00097 -0.00105 1.86112 A33 1.97957 -0.00005 0.00000 0.00397 0.00341 1.98298 A34 1.87876 0.00009 0.00000 0.00021 0.00036 1.87912 A35 1.91828 0.00019 0.00000 0.00175 0.00194 1.92022 A36 1.90432 0.00000 0.00000 0.00122 0.00133 1.90565 A37 1.92846 -0.00065 0.00000 -0.01008 -0.00987 1.91858 A38 1.84914 0.00048 0.00000 0.00320 0.00311 1.85224 A39 1.73762 -0.00518 0.00000 0.03625 0.03625 1.77386 D1 -0.01184 0.00023 0.00000 -0.00919 -0.00921 -0.02105 D2 -2.64843 -0.00027 0.00000 -0.00485 -0.00487 -2.65330 D3 2.63093 0.00040 0.00000 -0.00577 -0.00577 2.62516 D4 -0.00566 -0.00010 0.00000 -0.00143 -0.00143 -0.00709 D5 -3.11584 -0.00008 0.00000 -0.00767 -0.00766 -3.12349 D6 0.01082 0.00009 0.00000 -0.00087 -0.00087 0.00994 D7 -0.43698 -0.00018 0.00000 -0.01111 -0.01113 -0.44811 D8 2.68967 -0.00001 0.00000 -0.00431 -0.00434 2.68533 D9 1.26495 -0.00127 0.00000 -0.02631 -0.02633 1.23863 D10 -2.44507 -0.00020 0.00000 -0.02751 -0.02749 -2.47255 D11 3.12549 0.00032 0.00000 0.00787 0.00787 3.13337 D12 -0.00124 0.00008 0.00000 0.00330 0.00329 0.00206 D13 0.45657 -0.00025 0.00000 0.01182 0.01183 0.46840 D14 -2.67016 -0.00050 0.00000 0.00725 0.00725 -2.66291 D15 0.34674 -0.00229 0.00000 0.04778 0.04778 0.39452 D16 -0.01154 -0.00005 0.00000 0.00288 0.00288 -0.00866 D17 3.11822 0.00009 0.00000 0.00825 0.00825 3.12647 D18 0.00802 -0.00002 0.00000 -0.00383 -0.00381 0.00421 D19 -3.12181 -0.00022 0.00000 -0.00747 -0.00746 -3.12926 D20 0.59085 0.00013 0.00000 -0.01745 -0.01754 0.57331 D21 -2.72302 0.00011 0.00000 -0.01480 -0.01488 -2.73790 D22 -2.95413 0.00020 0.00000 0.00575 0.00572 -2.94841 D23 0.01519 0.00019 0.00000 0.00839 0.00838 0.02357 D24 -0.55948 -0.00022 0.00000 0.05652 0.05659 -0.50289 D25 1.54903 -0.00019 0.00000 0.06069 0.06067 1.60970 D26 -2.72787 0.00053 0.00000 0.06550 0.06556 -2.66231 D27 2.97152 -0.00038 0.00000 0.03366 0.03369 3.00521 D28 -1.20316 -0.00034 0.00000 0.03784 0.03778 -1.16538 D29 0.80313 0.00037 0.00000 0.04265 0.04267 0.84580 D30 0.00317 0.00006 0.00000 -0.00680 -0.00684 -0.00366 D31 2.97211 0.00002 0.00000 -0.00398 -0.00399 2.96812 D32 -2.96688 0.00007 0.00000 -0.00939 -0.00944 -2.97632 D33 0.00206 0.00003 0.00000 -0.00657 -0.00659 -0.00453 D34 -0.60144 0.00005 0.00000 -0.00784 -0.00781 -0.60925 D35 2.95885 -0.00019 0.00000 0.00277 0.00276 2.96162 D36 2.71363 0.00009 0.00000 -0.01089 -0.01088 2.70276 D37 -0.00926 -0.00014 0.00000 -0.00028 -0.00031 -0.00957 D38 0.58112 -0.00020 0.00000 0.04704 0.04697 0.62809 D39 2.74559 -0.00029 0.00000 0.04923 0.04914 2.79473 D40 -1.51986 -0.00021 0.00000 0.05211 0.05214 -1.46773 D41 -2.96352 0.00000 0.00000 0.03600 0.03594 -2.92758 D42 -0.79906 -0.00009 0.00000 0.03819 0.03812 -0.76094 D43 1.21868 -0.00002 0.00000 0.04107 0.04111 1.25979 D44 -0.01268 0.00019 0.00000 -0.06710 -0.06712 -0.07979 D45 -2.10671 0.00010 0.00000 -0.07080 -0.07074 -2.17744 D46 2.15018 -0.00010 0.00000 -0.06965 -0.06967 2.08051 D47 -2.17667 0.00010 0.00000 -0.07388 -0.07387 -2.25054 D48 2.01249 0.00002 0.00000 -0.07758 -0.07749 1.93500 D49 -0.01381 -0.00019 0.00000 -0.07643 -0.07642 -0.09023 D50 2.06928 0.00038 0.00000 -0.07079 -0.07088 1.99841 D51 -0.02475 0.00029 0.00000 -0.07449 -0.07449 -0.09924 D52 -2.05105 0.00009 0.00000 -0.07334 -0.07342 -2.12447 D53 0.59457 -0.00095 0.00000 -0.03227 -0.03248 0.56208 D54 -1.60317 -0.00056 0.00000 -0.03140 -0.03120 -1.63437 D55 2.61962 -0.00049 0.00000 -0.02942 -0.02940 2.59021 Item Value Threshold Converged? Maximum Force 0.005558 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.119163 0.001800 NO RMS Displacement 0.027334 0.001200 NO Predicted change in Energy=-2.133662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729762 1.035364 -0.280780 2 6 0 -0.677607 0.975253 -0.301278 3 1 0 1.405107 0.181859 -0.180062 4 1 0 -1.275722 0.066595 -0.237766 5 6 0 1.120191 2.232202 -1.078886 6 8 0 2.182550 2.741190 -1.398196 7 6 0 -1.157295 2.135102 -1.099974 8 8 0 -2.252531 2.554742 -1.437344 9 8 0 -0.043110 2.872213 -1.549548 10 6 0 -1.369030 1.544977 1.695806 11 6 0 -0.787991 2.809280 1.692069 12 6 0 0.606317 2.899064 1.672446 13 6 0 1.339170 1.713633 1.662177 14 6 0 0.825993 0.532762 2.413682 15 6 0 -0.692146 0.407892 2.379300 16 1 0 -2.453028 1.436783 1.527559 17 1 0 -1.403960 3.709508 1.544265 18 1 0 1.100370 3.868147 1.505097 19 1 0 2.425701 1.739899 1.475821 20 1 0 1.298741 -0.410537 2.034117 21 1 0 -1.083610 0.361303 3.434107 22 1 0 -0.985973 -0.563108 1.893903 23 1 0 1.157409 0.651625 3.483596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408801 0.000000 3 H 1.093026 2.232010 0.000000 4 H 2.227629 1.089695 2.683927 0.000000 5 C 1.490580 2.327374 2.256760 3.337324 0.000000 6 O 2.503808 3.535854 2.939123 4.523240 1.220506 7 C 2.332700 1.487705 3.350717 2.244136 2.279653 8 O 3.541217 2.503161 4.537582 2.929849 3.407019 9 O 2.362440 2.357800 3.348258 3.333406 1.408690 10 C 2.927717 2.188834 3.615634 2.435780 3.790437 11 C 3.056548 2.710953 3.901012 3.388874 3.413556 12 C 2.702538 3.040575 3.384236 3.900496 2.877255 13 C 2.146278 2.909939 2.396773 3.627696 2.798265 14 C 2.742625 3.134903 2.680674 3.415362 3.895212 15 C 3.080839 2.740001 3.316609 2.702977 4.309492 16 H 3.682577 2.590323 4.401819 2.525834 4.493788 17 H 3.877449 3.377835 4.827885 4.057449 3.928701 18 H 3.369179 3.846170 4.064645 4.809904 3.058378 19 H 2.541304 3.656950 2.492197 4.408725 2.910884 20 H 2.788030 3.358636 2.294523 3.466551 4.087387 21 H 4.188443 3.807213 4.391825 3.688687 5.359487 22 H 3.198140 2.698233 3.251703 2.241538 4.592075 23 H 3.807973 4.218683 3.701948 4.484521 4.828648 6 7 8 9 10 6 O 0.000000 7 C 3.407469 0.000000 8 O 4.439171 1.220433 0.000000 9 O 2.234645 1.409559 2.234931 0.000000 10 C 4.859784 2.865216 3.408346 3.748592 0.000000 11 C 4.287014 2.895929 3.464519 3.326694 1.391432 12 C 3.455181 3.373467 4.238203 3.286902 2.395015 13 C 3.336622 3.746925 4.818175 3.683502 2.713655 14 C 4.609535 4.341279 5.328800 4.683542 2.521518 15 C 5.289389 3.912156 4.648713 4.682945 1.489395 16 H 5.634723 3.011727 3.175009 4.163742 1.102299 17 H 4.739069 3.087328 3.308103 3.482048 2.170111 18 H 3.297007 3.858353 4.650262 3.410321 3.395795 19 H 3.053143 4.430436 5.571028 4.065713 3.806096 20 H 4.742918 4.725983 5.784069 5.041792 3.324980 21 H 6.299429 4.869259 5.468874 5.676630 2.122319 22 H 5.638780 4.033979 4.735226 4.954571 2.151744 23 H 5.408242 5.344873 6.282133 5.630701 3.221361 11 12 13 14 15 11 C 0.000000 12 C 1.397334 0.000000 13 C 2.392937 1.393710 0.000000 14 C 2.882395 2.489393 1.490827 0.000000 15 C 2.499627 2.896824 2.519021 1.523654 0.000000 16 H 2.164061 3.393943 3.804672 3.514889 2.210154 17 H 1.100761 2.171282 3.394434 3.977473 3.479171 18 H 2.173031 1.100551 2.173391 3.467795 3.993833 19 H 3.393840 2.166214 1.102709 2.212651 3.508773 20 H 3.852099 3.400546 2.156865 1.121326 2.180048 21 H 3.019052 3.521298 3.292171 2.171922 1.126069 22 H 3.384219 3.817207 3.262443 2.180441 1.124627 23 H 3.413155 2.938529 2.116238 1.126357 2.167886 16 17 18 19 20 16 H 0.000000 17 H 2.503218 0.000000 18 H 4.305655 2.509655 0.000000 19 H 4.888409 4.307012 2.507349 0.000000 20 H 4.212477 4.951699 4.315825 2.491205 0.000000 21 H 2.582032 3.858057 4.559473 4.248608 2.869025 22 H 2.507194 4.307228 4.913249 4.137408 2.294092 23 H 4.180647 4.435343 3.776734 2.612290 1.802540 21 22 23 21 H 0.000000 22 H 1.798971 0.000000 23 H 2.260288 2.932028 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 -0.273838 0.702099 -1.029888 2 6 0 -0.289815 -0.706608 -1.033267 3 1 0 0.152291 1.338886 -1.809389 4 1 0 0.104880 -1.344585 -1.823606 5 6 0 -1.460387 1.143184 -0.242884 6 8 0 -1.933791 2.226247 0.061250 7 6 0 -1.475128 -1.136421 -0.243609 8 8 0 -1.961724 -2.212836 0.063006 9 8 0 -2.154787 0.008215 0.219782 10 6 0 1.332485 -1.365555 0.280098 11 6 0 0.858087 -0.728533 1.422565 12 6 0 0.825511 0.668328 1.438715 13 6 0 1.275536 1.347360 0.307866 14 6 0 2.411188 0.784219 -0.476820 15 6 0 2.405347 -0.738088 -0.540604 16 1 0 1.202562 -2.453832 0.162471 17 1 0 0.371518 -1.304060 2.224870 18 1 0 0.310374 1.204725 2.249965 19 1 0 1.108424 2.433386 0.215191 20 1 0 2.424086 1.213083 -1.512813 21 1 0 3.393520 -1.127923 -0.167008 22 1 0 2.320035 -1.076600 -1.609677 23 1 0 3.360806 1.123988 0.024641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588613 0.8574156 0.6503889 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 422.4910697793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.120884 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.129D+00 DiagD=T ESCF= 32.041704 Diff=-0.172D+03 RMSDP= 0.347D-01. It= 3 PL= 0.494D-01 DiagD=T ESCF= 5.077116 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.287D-01 DiagD=F ESCF= -3.031345 Diff=-0.811D+01 RMSDP= 0.474D-02. It= 5 PL= 0.136D-01 DiagD=F ESCF= -1.243645 Diff= 0.179D+01 RMSDP= 0.229D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.345412 Diff=-0.102D+00 RMSDP= 0.364D-02. It= 7 PL= 0.331D-02 DiagD=F ESCF= -1.499676 Diff=-0.154D+00 RMSDP= 0.353D-03. It= 8 PL= 0.989D-03 DiagD=F ESCF= -1.396086 Diff= 0.104D+00 RMSDP= 0.221D-03. It= 9 PL= 0.538D-03 DiagD=F ESCF= -1.397023 Diff=-0.937D-03 RMSDP= 0.246D-03. It= 10 PL= 0.801D-04 DiagD=F ESCF= -1.397789 Diff=-0.765D-03 RMSDP= 0.268D-04. It= 11 PL= 0.483D-04 DiagD=F ESCF= -1.397387 Diff= 0.402D-03 RMSDP= 0.186D-04. It= 12 PL= 0.301D-04 DiagD=F ESCF= -1.397393 Diff=-0.565D-05 RMSDP= 0.339D-04. It= 13 PL= 0.842D-05 DiagD=F ESCF= -1.397405 Diff=-0.119D-04 RMSDP= 0.487D-05. It= 14 PL= 0.821D-05 DiagD=F ESCF= -1.397398 Diff= 0.637D-05 RMSDP= 0.323D-05. It= 15 PL= 0.562D-05 DiagD=F ESCF= -1.397398 Diff=-0.162D-06 RMSDP= 0.660D-05. It= 16 PL= 0.119D-05 DiagD=F ESCF= -1.397399 Diff=-0.429D-06 RMSDP= 0.809D-06. It= 17 PL= 0.116D-05 DiagD=F ESCF= -1.397398 Diff= 0.244D-06 RMSDP= 0.509D-06. It= 18 PL= 0.838D-06 DiagD=F ESCF= -1.397398 Diff=-0.421D-08 RMSDP= 0.117D-05. It= 19 PL= 0.229D-06 DiagD=F ESCF= -1.397398 Diff=-0.132D-07 RMSDP= 0.108D-06. It= 20 PL= 0.165D-06 DiagD=F ESCF= -1.397398 Diff= 0.834D-08 RMSDP= 0.611D-07. Energy= -0.051354454423 NIter= 21. Dipole moment= 2.301246 -0.009615 -0.765741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520452 0.001287647 -0.000692816 2 6 0.001046834 -0.000198410 0.000390380 3 1 0.000311983 0.000315620 0.000023511 4 1 -0.001891014 -0.001165090 0.001934139 5 6 0.000369725 -0.000228211 0.000035636 6 8 0.000176224 0.000068324 -0.000120077 7 6 0.000602530 0.000238564 0.000361490 8 8 -0.000036062 0.000006455 -0.000096942 9 8 0.000269913 -0.000028783 0.000133336 10 6 0.000074771 -0.000617311 -0.001424903 11 6 -0.000342088 0.000617391 -0.000041782 12 6 -0.000002687 0.000168349 -0.000339761 13 6 0.001352752 0.000106801 0.001401839 14 6 -0.001266649 0.000384047 -0.000104671 15 6 -0.000026982 -0.001850060 -0.000735232 16 1 0.000187415 -0.000199983 -0.000344018 17 1 0.000009758 0.000050096 0.000022249 18 1 -0.000112468 0.000012902 -0.000100743 19 1 -0.000079408 -0.000026148 -0.000036534 20 1 -0.000032824 0.000064204 -0.000565129 21 1 0.000257841 0.000368438 0.000028872 22 1 0.000313112 0.001059554 0.000234441 23 1 0.000337777 -0.000434396 0.000036712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934139 RMS 0.000664107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003259746 RMS 0.000607564 Search for a saddle point. Step number 39 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 Eigenvalues --- -0.20660 -0.00104 0.00595 0.01141 0.01227 Eigenvalues --- 0.01343 0.01509 0.01949 0.02607 0.02989 Eigenvalues --- 0.03611 0.03776 0.04190 0.04696 0.04904 Eigenvalues --- 0.05589 0.05854 0.06011 0.07666 0.08147 Eigenvalues --- 0.08888 0.09570 0.10245 0.10479 0.11243 Eigenvalues --- 0.11422 0.11580 0.12232 0.13612 0.15436 Eigenvalues --- 0.16968 0.17389 0.18387 0.22806 0.28981 Eigenvalues --- 0.29465 0.30558 0.31305 0.32066 0.33062 Eigenvalues --- 0.33217 0.34914 0.35461 0.36147 0.36489 Eigenvalues --- 0.36913 0.38742 0.38968 0.40942 0.41499 Eigenvalues --- 0.42664 0.45062 0.48230 0.54189 0.62504 Eigenvalues --- 0.71738 0.76416 0.92522 1.12359 1.19172 Eigenvalues --- 1.21027 1.49881 5.872071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.23680 -0.02578 -0.01245 0.01922 -0.00948 R6 R7 R8 R9 R10 1 -0.16432 -0.00474 0.01025 -0.00401 -0.00265 R11 R12 R13 R14 R15 1 -0.21484 -0.04885 -0.01597 0.20173 0.00478 R16 R17 R18 R19 R20 1 -0.19380 0.00041 -0.03963 -0.00659 0.03580 R21 R22 R23 R24 A1 1 -0.00091 0.00409 0.00576 0.02980 0.01474 A2 A3 A4 A5 A6 1 0.03024 0.04573 0.08330 0.04705 -0.05398 A7 A8 A9 A10 A11 1 0.24012 0.01941 -0.02119 0.00185 0.01475 A12 A13 A14 A15 A16 1 -0.02911 0.01480 -0.02650 0.01541 0.03581 A17 A18 A19 A20 A21 1 0.01347 0.06035 0.00291 -0.06061 0.02890 A22 A23 A24 A25 A26 1 -0.04905 0.02672 0.02669 0.04597 0.02799 A27 A28 A29 A30 A31 1 0.04818 0.01459 -0.03148 0.02593 -0.04132 A32 A33 A34 A35 A36 1 -0.02327 0.03542 -0.06908 0.11425 -0.03571 A37 A38 A39 D1 D2 1 -0.04108 -0.00870 0.16311 -0.06106 -0.19336 D3 D4 D5 D6 D7 1 0.13696 0.00465 -0.05293 -0.04025 0.12303 D8 D9 D10 D11 D12 1 0.13571 -0.19107 -0.00981 0.08933 0.03216 D13 D14 D15 D16 D17 1 -0.08014 -0.13731 0.12685 0.06078 0.07095 D18 D19 D20 D21 D22 1 -0.05733 -0.10253 -0.19830 -0.18650 -0.00009 D23 D24 D25 D26 D27 1 0.01171 0.19503 0.12394 0.13527 -0.00076 D28 D29 D30 D31 D32 1 -0.07186 -0.06053 -0.01271 0.03341 -0.03079 D33 D34 D35 D36 D37 1 0.01533 0.21951 -0.04962 0.18092 -0.08821 D38 D39 D40 D41 D42 1 -0.20688 -0.12544 -0.16324 0.05707 0.13851 D43 D44 D45 D46 D47 1 0.10071 0.00446 0.09448 0.14862 -0.07038 D48 D49 D50 D51 D52 1 0.01964 0.07378 -0.03304 0.05699 0.11112 D53 D54 D55 1 0.03876 -0.05851 0.01001 RFO step: Lambda0=4.807995898D-07 Lambda=-1.05696749D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.047 Iteration 1 RMS(Cart)= 0.03909394 RMS(Int)= 0.00082381 Iteration 2 RMS(Cart)= 0.00320352 RMS(Int)= 0.00007727 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00007725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66225 -0.00033 0.00000 -0.00007 -0.00006 2.66219 R2 2.06552 -0.00005 0.00000 0.00062 0.00062 2.06613 R3 2.81679 -0.00031 0.00000 0.00338 0.00338 2.82016 R4 2.05922 0.00189 0.00000 -0.00662 -0.00662 2.05260 R5 2.81135 0.00022 0.00000 -0.00462 -0.00462 2.80673 R6 4.23589 -0.00170 0.00000 0.01285 0.01285 4.24875 R7 2.30642 0.00021 0.00000 -0.00030 -0.00030 2.30613 R8 2.66204 -0.00050 0.00000 0.00038 0.00038 2.66241 R9 2.30628 0.00006 0.00000 -0.00008 -0.00008 2.30621 R10 2.66368 0.00021 0.00000 0.00121 0.00121 2.66489 R11 2.62942 0.00078 0.00000 -0.00264 -0.00260 2.62682 R12 2.81455 0.00053 0.00000 -0.00413 -0.00416 2.81039 R13 2.08304 -0.00011 0.00000 -0.00062 -0.00062 2.08242 R14 2.64058 0.00047 0.00000 -0.00100 -0.00093 2.63965 R15 2.08014 0.00003 0.00000 -0.00017 -0.00017 2.07997 R16 2.63373 0.00035 0.00000 0.00006 0.00010 2.63383 R17 2.07974 -0.00002 0.00000 0.00034 0.00034 2.08008 R18 2.81725 -0.00001 0.00000 0.00151 0.00148 2.81874 R19 2.08382 -0.00007 0.00000 0.00076 0.00076 2.08458 R20 2.87929 -0.00025 0.00000 0.00168 0.00161 2.88090 R21 2.11900 0.00012 0.00000 -0.00014 -0.00014 2.11886 R22 2.12851 0.00009 0.00000 -0.00080 -0.00080 2.12770 R23 2.12796 -0.00008 0.00000 0.00138 0.00138 2.12934 R24 2.12524 -0.00203 0.00000 0.00270 0.00270 2.12794 A1 2.19600 -0.00013 0.00000 -0.00318 -0.00318 2.19283 A2 1.86307 0.00108 0.00000 -0.00650 -0.00651 1.85656 A3 2.11120 -0.00087 0.00000 0.00655 0.00653 2.11773 A4 2.19328 0.00088 0.00000 -0.00654 -0.00660 2.18668 A5 1.87198 -0.00107 0.00000 0.00760 0.00758 1.87957 A6 2.09950 0.00028 0.00000 0.00470 0.00470 2.10420 A7 1.79131 -0.00069 0.00000 0.02371 0.02371 1.81502 A8 2.35029 0.00024 0.00000 -0.00146 -0.00146 2.34883 A9 1.90434 -0.00043 0.00000 0.00186 0.00185 1.90619 A10 2.02853 0.00019 0.00000 -0.00039 -0.00039 2.02814 A11 2.35440 -0.00019 0.00000 0.00276 0.00276 2.35716 A12 1.90081 0.00047 0.00000 -0.00355 -0.00355 1.89726 A13 2.02794 -0.00028 0.00000 0.00082 0.00082 2.02876 A14 1.88452 -0.00005 0.00000 0.00067 0.00066 1.88518 A15 2.10036 -0.00004 0.00000 -0.00348 -0.00371 2.09665 A16 2.09373 -0.00001 0.00000 0.00406 0.00414 2.09787 A17 2.02866 0.00004 0.00000 0.00230 0.00241 2.03107 A18 2.06588 0.00010 0.00000 -0.00135 -0.00142 2.06445 A19 2.10574 0.00000 0.00000 0.00174 0.00177 2.10750 A20 2.09895 -0.00006 0.00000 0.00032 0.00036 2.09931 A21 2.06025 -0.00013 0.00000 0.00219 0.00212 2.06237 A22 2.10210 -0.00003 0.00000 0.00062 0.00067 2.10277 A23 2.10805 0.00015 0.00000 -0.00270 -0.00267 2.10539 A24 2.08174 -0.00002 0.00000 0.00616 0.00595 2.08770 A25 2.09336 0.00015 0.00000 -0.00480 -0.00472 2.08863 A26 2.02999 0.00005 0.00000 -0.00268 -0.00255 2.02744 A27 1.97852 0.00070 0.00000 -0.00156 -0.00198 1.97654 A28 1.92899 -0.00038 0.00000 0.00013 0.00026 1.92925 A29 1.86916 -0.00019 0.00000 0.00554 0.00566 1.87482 A30 1.92143 -0.00007 0.00000 -0.00073 -0.00063 1.92080 A31 1.89996 -0.00016 0.00000 -0.00078 -0.00065 1.89931 A32 1.86112 0.00007 0.00000 -0.00252 -0.00258 1.85853 A33 1.98298 -0.00031 0.00000 0.00340 0.00306 1.98604 A34 1.87912 0.00084 0.00000 -0.00718 -0.00708 1.87204 A35 1.92022 -0.00095 0.00000 0.00430 0.00441 1.92464 A36 1.90565 -0.00057 0.00000 -0.00210 -0.00200 1.90365 A37 1.91858 0.00106 0.00000 -0.00002 0.00006 1.91864 A38 1.85224 -0.00006 0.00000 0.00126 0.00121 1.85345 A39 1.77386 -0.00326 0.00000 -0.02020 -0.02020 1.75366 D1 -0.02105 0.00004 0.00000 0.02718 0.02714 0.00609 D2 -2.65330 -0.00011 0.00000 0.01362 0.01362 -2.63969 D3 2.62516 0.00002 0.00000 0.02265 0.02262 2.64778 D4 -0.00709 -0.00013 0.00000 0.00909 0.00910 0.00200 D5 -3.12349 -0.00001 0.00000 -0.00841 -0.00839 -3.13188 D6 0.00994 0.00009 0.00000 -0.00772 -0.00769 0.00225 D7 -0.44811 0.00019 0.00000 -0.01576 -0.01578 -0.46388 D8 2.68533 0.00029 0.00000 -0.01506 -0.01508 2.67024 D9 1.23863 0.00011 0.00000 0.05060 0.05062 1.28925 D10 -2.47255 -0.00004 0.00000 0.06590 0.06588 -2.40667 D11 3.13337 0.00011 0.00000 -0.00359 -0.00357 3.12980 D12 0.00206 0.00014 0.00000 -0.00766 -0.00767 -0.00561 D13 0.46840 -0.00027 0.00000 -0.01228 -0.01232 0.45608 D14 -2.66291 -0.00024 0.00000 -0.01635 -0.01643 -2.67933 D15 0.39452 -0.00072 0.00000 -0.08342 -0.08342 0.31110 D16 -0.00866 0.00001 0.00000 0.00287 0.00288 -0.00577 D17 3.12647 0.00009 0.00000 0.00341 0.00343 3.12989 D18 0.00421 -0.00008 0.00000 0.00280 0.00278 0.00699 D19 -3.12926 -0.00006 0.00000 -0.00044 -0.00047 -3.12974 D20 0.57331 -0.00025 0.00000 0.00165 0.00153 0.57484 D21 -2.73790 -0.00001 0.00000 0.00637 0.00633 -2.73157 D22 -2.94841 -0.00026 0.00000 0.01085 0.01076 -2.93765 D23 0.02357 -0.00003 0.00000 0.01558 0.01556 0.03913 D24 -0.50289 -0.00013 0.00000 -0.03905 -0.03906 -0.54195 D25 1.60970 -0.00046 0.00000 -0.04458 -0.04461 1.56508 D26 -2.66231 -0.00057 0.00000 -0.04481 -0.04481 -2.70711 D27 3.00521 -0.00011 0.00000 -0.04835 -0.04837 2.95684 D28 -1.16538 -0.00043 0.00000 -0.05389 -0.05393 -1.21931 D29 0.84580 -0.00054 0.00000 -0.05411 -0.05412 0.79168 D30 -0.00366 0.00020 0.00000 0.01509 0.01510 0.01143 D31 2.96812 0.00018 0.00000 0.01555 0.01563 2.98375 D32 -2.97632 -0.00004 0.00000 0.01024 0.01017 -2.96614 D33 -0.00453 -0.00006 0.00000 0.01070 0.01071 0.00617 D34 -0.60925 0.00037 0.00000 0.00361 0.00373 -0.60552 D35 2.96162 -0.00012 0.00000 0.00767 0.00777 2.96938 D36 2.70276 0.00040 0.00000 0.00280 0.00286 2.70562 D37 -0.00957 -0.00008 0.00000 0.00687 0.00689 -0.00267 D38 0.62809 -0.00055 0.00000 -0.04168 -0.04165 0.58644 D39 2.79473 -0.00042 0.00000 -0.04370 -0.04374 2.75099 D40 -1.46773 -0.00065 0.00000 -0.04351 -0.04347 -1.51120 D41 -2.92758 -0.00006 0.00000 -0.04621 -0.04616 -2.97374 D42 -0.76094 0.00007 0.00000 -0.04824 -0.04826 -0.80920 D43 1.25979 -0.00015 0.00000 -0.04805 -0.04799 1.21181 D44 -0.07979 0.00052 0.00000 0.05458 0.05457 -0.02523 D45 -2.17744 0.00006 0.00000 0.06298 0.06300 -2.11445 D46 2.08051 -0.00014 0.00000 0.06269 0.06266 2.14317 D47 -2.25054 0.00056 0.00000 0.05613 0.05616 -2.19438 D48 1.93500 0.00009 0.00000 0.06453 0.06459 1.99959 D49 -0.09023 -0.00011 0.00000 0.06423 0.06425 -0.02598 D50 1.99841 0.00061 0.00000 0.06003 0.06000 2.05840 D51 -0.09924 0.00015 0.00000 0.06843 0.06843 -0.03082 D52 -2.12447 -0.00005 0.00000 0.06814 0.06809 -2.05638 D53 0.56208 -0.00178 0.00000 0.05986 0.05973 0.62181 D54 -1.63437 -0.00147 0.00000 0.05247 0.05261 -1.58176 D55 2.59021 -0.00131 0.00000 0.05427 0.05427 2.64448 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.130943 0.001800 NO RMS Displacement 0.039398 0.001200 NO Predicted change in Energy=-9.554499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752329 1.045978 -0.277317 2 6 0 -0.653210 0.953295 -0.299604 3 1 0 1.444942 0.204661 -0.188495 4 1 0 -1.222491 0.031205 -0.225587 5 6 0 1.106247 2.262755 -1.065577 6 8 0 2.153101 2.807834 -1.375798 7 6 0 -1.168422 2.097156 -1.094674 8 8 0 -2.274937 2.485450 -1.432626 9 8 0 -0.074672 2.869966 -1.536420 10 6 0 -1.369042 1.563631 1.685890 11 6 0 -0.776246 2.820936 1.680786 12 6 0 0.618620 2.895042 1.676246 13 6 0 1.340708 1.702991 1.663036 14 6 0 0.813420 0.513630 2.392622 15 6 0 -0.708766 0.429848 2.386118 16 1 0 -2.449635 1.459515 1.496632 17 1 0 -1.380715 3.727504 1.525122 18 1 0 1.125983 3.859782 1.523054 19 1 0 2.430677 1.726667 1.494934 20 1 0 1.252214 -0.430119 1.975484 21 1 0 -1.082077 0.430514 3.449282 22 1 0 -1.037359 -0.549774 1.938489 23 1 0 1.168637 0.587280 3.458512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408769 0.000000 3 H 1.093351 2.230480 0.000000 4 H 2.220891 1.086190 2.673324 0.000000 5 C 1.492367 2.323164 2.262684 3.332930 0.000000 6 O 2.504587 3.531699 2.947489 4.519655 1.220349 7 C 2.337163 1.485260 3.351473 2.241961 2.280874 8 O 3.545583 2.502246 4.537330 2.930512 3.408332 9 O 2.365630 2.353306 3.351116 3.330816 1.408889 10 C 2.936385 2.197069 3.643984 2.454292 3.766484 11 C 3.053061 2.724916 3.908041 3.408224 3.376071 12 C 2.693199 3.048265 3.376124 3.899772 2.855725 13 C 2.131390 2.896500 2.384119 3.596075 2.795289 14 C 2.723178 3.097159 2.675153 3.351520 3.886429 15 C 3.099726 2.736821 3.364193 2.691437 4.309063 16 H 3.683813 2.590340 4.425160 2.551859 4.455829 17 H 3.871594 3.399283 4.830243 4.092999 3.878427 18 H 3.361315 3.864619 4.048585 4.819863 3.041693 19 H 2.533981 3.650867 2.474289 4.379545 2.932187 20 H 2.739317 3.274217 2.263380 3.343904 4.064594 21 H 4.198974 3.809380 4.435116 3.699166 5.341332 22 H 3.264844 2.723205 3.354855 2.248341 4.640020 23 H 3.786837 4.192437 3.677418 4.427109 4.824779 6 7 8 9 10 6 O 0.000000 7 C 3.408315 0.000000 8 O 4.440122 1.220393 0.000000 9 O 2.234421 1.410200 2.236021 0.000000 10 C 4.829851 2.838385 3.375727 3.710146 0.000000 11 C 4.233669 2.894967 3.471593 3.293179 1.390053 12 C 3.417193 3.392365 4.266794 3.286717 2.392394 13 C 3.333942 3.749141 4.823718 3.688042 2.713427 14 C 4.610759 4.312364 5.297032 4.666733 2.522918 15 C 5.291230 3.886787 4.610987 4.662892 1.487195 16 H 5.590528 2.960229 3.108635 4.102344 1.101971 17 H 4.663581 3.092965 3.330256 3.437174 2.169868 18 H 3.250370 3.901749 4.710743 3.432447 3.394698 19 H 3.080109 4.449364 5.593672 4.095487 3.808005 20 H 4.746264 4.655369 5.705834 4.998465 3.306037 21 H 6.276896 4.840732 5.429430 5.641190 2.115622 22 H 5.695355 4.027840 4.701978 4.969546 2.154136 23 H 5.410229 5.336016 6.275706 5.630792 3.245807 11 12 13 14 15 11 C 0.000000 12 C 1.396841 0.000000 13 C 2.394078 1.393761 0.000000 14 C 2.890919 2.494446 1.491612 0.000000 15 C 2.493863 2.888435 2.518747 1.524504 0.000000 16 H 2.165089 3.392225 3.801798 3.513549 2.209530 17 H 1.100672 2.170984 3.394674 3.986950 3.473811 18 H 2.173145 1.100731 2.171968 3.471393 3.984424 19 H 3.393571 2.163683 1.103110 2.211972 3.511702 20 H 3.843287 3.398187 2.157687 1.121252 2.180276 21 H 2.989186 3.479932 3.267990 2.171715 1.126801 22 H 3.390616 3.831161 3.287252 2.182304 1.126056 23 H 3.454287 2.967280 2.120885 1.125933 2.167823 16 17 18 19 20 16 H 0.000000 17 H 2.507424 0.000000 18 H 4.306626 2.510187 0.000000 19 H 4.887619 4.304761 2.500639 0.000000 20 H 4.183742 4.941757 4.315538 2.504282 0.000000 21 H 2.596517 3.829062 4.510628 4.223615 2.891657 22 H 2.495396 4.310901 4.929180 4.172073 2.292995 23 H 4.207334 4.483101 3.802247 2.597419 1.800405 21 22 23 21 H 0.000000 22 H 1.801516 0.000000 23 H 2.256185 2.910288 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 0.271208 -0.706445 -1.038784 2 6 0 0.284032 0.702266 -1.038292 3 1 0 -0.144339 -1.339492 -1.827446 4 1 0 -0.123888 1.333748 -1.822282 5 6 0 1.455834 -1.138213 -0.240413 6 8 0 1.929492 -2.218087 0.073866 7 6 0 1.464206 1.142620 -0.251353 8 8 0 1.945958 2.221953 0.052481 9 8 0 2.145158 0.001112 0.219739 10 6 0 -1.305891 1.358913 0.328482 11 6 0 -0.834699 0.680131 1.446284 12 6 0 -0.829571 -0.716438 1.419164 13 6 0 -1.284701 -1.353717 0.266210 14 6 0 -2.401260 -0.750469 -0.517560 15 6 0 -2.397369 0.773863 -0.495012 16 1 0 -1.149366 2.445527 0.233036 17 1 0 -0.334257 1.221215 2.263758 18 1 0 -0.331014 -1.288526 2.216512 19 1 0 -1.141547 -2.441394 0.150810 20 1 0 -2.382939 -1.119380 -1.576227 21 1 0 -3.372921 1.138199 -0.064621 22 1 0 -2.349503 1.173183 -1.546799 23 1 0 -3.365814 -1.117972 -0.067779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567962 0.8634777 0.6543013 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 422.9880528822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.472560 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.131D+00 DiagD=T ESCF= 32.217834 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.485D-01 DiagD=T ESCF= 5.120383 Diff=-0.271D+02 RMSDP= 0.218D-01. It= 4 PL= 0.288D-01 DiagD=F ESCF= -3.041440 Diff=-0.816D+01 RMSDP= 0.475D-02. It= 5 PL= 0.136D-01 DiagD=F ESCF= -1.241762 Diff= 0.180D+01 RMSDP= 0.228D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.343399 Diff=-0.102D+00 RMSDP= 0.361D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.495492 Diff=-0.152D+00 RMSDP= 0.349D-03. It= 8 PL= 0.992D-03 DiagD=F ESCF= -1.393392 Diff= 0.102D+00 RMSDP= 0.219D-03. It= 9 PL= 0.551D-03 DiagD=F ESCF= -1.394314 Diff=-0.922D-03 RMSDP= 0.243D-03. It= 10 PL= 0.820D-04 DiagD=F ESCF= -1.395060 Diff=-0.745D-03 RMSDP= 0.254D-04. It= 11 PL= 0.489D-04 DiagD=F ESCF= -1.394666 Diff= 0.394D-03 RMSDP= 0.175D-04. It= 12 PL= 0.305D-04 DiagD=F ESCF= -1.394671 Diff=-0.508D-05 RMSDP= 0.313D-04. It= 13 PL= 0.833D-05 DiagD=F ESCF= -1.394681 Diff=-0.103D-04 RMSDP= 0.460D-05. It= 14 PL= 0.747D-05 DiagD=F ESCF= -1.394676 Diff= 0.545D-05 RMSDP= 0.306D-05. It= 15 PL= 0.517D-05 DiagD=F ESCF= -1.394676 Diff=-0.146D-06 RMSDP= 0.613D-05. It= 16 PL= 0.117D-05 DiagD=F ESCF= -1.394677 Diff=-0.372D-06 RMSDP= 0.786D-06. It= 17 PL= 0.111D-05 DiagD=F ESCF= -1.394676 Diff= 0.208D-06 RMSDP= 0.501D-06. It= 18 PL= 0.798D-06 DiagD=F ESCF= -1.394676 Diff=-0.391D-08 RMSDP= 0.115D-05. It= 19 PL= 0.223D-06 DiagD=F ESCF= -1.394676 Diff=-0.127D-07 RMSDP= 0.108D-06. It= 20 PL= 0.162D-06 DiagD=F ESCF= -1.394676 Diff= 0.784D-08 RMSDP= 0.615D-07. Energy= -0.051254416015 NIter= 21. Dipole moment= -2.295333 -0.013336 -0.764864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001888922 0.003160358 -0.001337293 2 6 0.000626249 0.000219637 0.001523744 3 1 0.000548060 0.000612273 -0.000654071 4 1 -0.003507558 -0.003018872 0.002242781 5 6 0.000611918 -0.000704574 -0.000490495 6 8 0.000420438 0.000214207 -0.000262432 7 6 0.001865427 0.000676306 0.000198395 8 8 -0.000092214 0.000037575 -0.000205427 9 8 0.000663316 -0.000065012 0.000162373 10 6 -0.000441106 -0.002195168 -0.003378278 11 6 0.000142441 0.002006219 0.000120195 12 6 -0.000207287 0.001074779 -0.000020148 13 6 0.001978289 -0.001158602 0.001690200 14 6 -0.002026932 0.000985201 0.000209673 15 6 0.000276151 -0.003747063 0.000747162 16 1 -0.000099206 0.000032429 -0.000040113 17 1 -0.000028162 0.000098662 -0.000046984 18 1 -0.000212303 0.000045492 -0.000182455 19 1 -0.000114508 -0.000194359 -0.000104097 20 1 0.000137493 0.000062306 -0.000653592 21 1 0.000324399 -0.000151408 -0.000065358 22 1 0.000655620 0.002079201 0.000492873 23 1 0.000368396 -0.000069588 0.000053347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747063 RMS 0.001245528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005039785 RMS 0.001089720 Search for a saddle point. Step number 40 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 21 26 28 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.20940 -0.00708 0.00158 0.01075 0.01217 Eigenvalues --- 0.01339 0.01500 0.01941 0.02615 0.02997 Eigenvalues --- 0.03603 0.03842 0.04163 0.04668 0.04892 Eigenvalues --- 0.05612 0.05963 0.06078 0.07712 0.08168 Eigenvalues --- 0.09189 0.09770 0.10255 0.10638 0.11254 Eigenvalues --- 0.11440 0.11618 0.12362 0.13848 0.15415 Eigenvalues --- 0.17044 0.17516 0.19117 0.22934 0.29005 Eigenvalues --- 0.29467 0.30577 0.31312 0.32083 0.33071 Eigenvalues --- 0.33240 0.34942 0.35470 0.36150 0.36503 Eigenvalues --- 0.36911 0.38814 0.38973 0.40961 0.41521 Eigenvalues --- 0.42710 0.45094 0.48292 0.54179 0.62958 Eigenvalues --- 0.71853 0.76651 0.92706 1.12338 1.19174 Eigenvalues --- 1.21020 1.49978 5.874871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.23760 -0.02593 -0.01337 0.02058 -0.00797 R6 R7 R8 R9 R10 1 -0.15057 -0.00469 0.00992 -0.00400 -0.00282 R11 R12 R13 R14 R15 1 -0.21365 -0.04692 -0.01589 0.20257 0.00477 R16 R17 R18 R19 R20 1 -0.19490 0.00039 -0.04113 -0.00693 0.03480 R21 R22 R23 R24 A1 1 -0.00078 0.00441 0.00567 0.02924 0.01534 A2 A3 A4 A5 A6 1 0.03198 0.04536 0.08546 0.04523 -0.05565 A7 A8 A9 A10 A11 1 0.24150 0.01999 -0.02199 0.00208 0.01379 A12 A13 A14 A15 A16 1 -0.02795 0.01441 -0.02682 0.01508 0.03485 A17 A18 A19 A20 A21 1 0.01235 0.06082 0.00266 -0.06085 0.02848 A22 A23 A24 A25 A26 1 -0.04926 0.02710 0.02321 0.04747 0.02946 A27 A28 A29 A30 A31 1 0.04915 0.01572 -0.03455 0.02396 -0.03978 A32 A33 A34 A35 A36 1 -0.02166 0.03479 -0.06820 0.11462 -0.03589 A37 A38 A39 D1 D2 1 -0.04069 -0.01024 0.16040 -0.06207 -0.19561 D3 D4 D5 D6 D7 1 0.13618 0.00264 -0.05358 -0.03967 0.12392 D8 D9 D10 D11 D12 1 0.13784 -0.19931 -0.01719 0.09010 0.03509 D13 D14 D15 D16 D17 1 -0.08182 -0.13683 0.13867 0.06195 0.07311 D18 D19 D20 D21 D22 1 -0.06012 -0.10348 -0.19578 -0.18346 -0.00025 D23 D24 D25 D26 D27 1 0.01207 0.19362 0.12259 0.13193 0.00070 D28 D29 D30 D31 D32 1 -0.07034 -0.06099 -0.01119 0.03352 -0.02959 D33 D34 D35 D36 D37 1 0.01512 0.21828 -0.04781 0.18121 -0.08488 D38 D39 D40 D41 D42 1 -0.20440 -0.12424 -0.16135 0.05708 0.13723 D43 D44 D45 D46 D47 1 0.10012 0.00628 0.09568 0.15143 -0.06889 D48 D49 D50 D51 D52 1 0.02051 0.07626 -0.03336 0.05605 0.11179 D53 D54 D55 1 0.03209 -0.06580 0.00363 RFO step: Lambda0=2.894046346D-06 Lambda=-7.09379341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.03555892 RMS(Int)= 0.00093994 Iteration 2 RMS(Cart)= 0.00344702 RMS(Int)= 0.00009649 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00009645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 0.00066 0.00000 0.00069 0.00074 2.66293 R2 2.06613 -0.00018 0.00000 0.00147 0.00147 2.06760 R3 2.82016 -0.00059 0.00000 0.00235 0.00237 2.82254 R4 2.05260 0.00504 0.00000 0.00615 0.00615 2.05876 R5 2.80673 0.00086 0.00000 -0.00368 -0.00367 2.80306 R6 4.24875 -0.00078 0.00000 -0.18874 -0.18874 4.06001 R7 2.30613 0.00052 0.00000 0.00024 0.00024 2.30637 R8 2.66241 -0.00129 0.00000 -0.00392 -0.00396 2.65846 R9 2.30621 0.00015 0.00000 0.00043 0.00043 2.30664 R10 2.66489 0.00044 0.00000 0.00293 0.00289 2.66778 R11 2.62682 0.00236 0.00000 0.00012 0.00012 2.62694 R12 2.81039 0.00139 0.00000 0.00149 0.00149 2.81189 R13 2.08242 0.00010 0.00000 -0.00003 -0.00003 2.08239 R14 2.63965 0.00058 0.00000 0.00109 0.00109 2.64073 R15 2.07997 0.00010 0.00000 0.00039 0.00039 2.08036 R16 2.63383 0.00130 0.00000 0.00476 0.00475 2.63858 R17 2.08008 -0.00003 0.00000 -0.00058 -0.00058 2.07950 R18 2.81874 -0.00047 0.00000 0.00020 0.00020 2.81894 R19 2.08458 -0.00010 0.00000 0.00079 0.00079 2.08537 R20 2.88090 -0.00061 0.00000 -0.00156 -0.00156 2.87934 R21 2.11886 0.00024 0.00000 -0.00016 -0.00016 2.11870 R22 2.12770 0.00016 0.00000 0.00044 0.00044 2.12815 R23 2.12934 -0.00017 0.00000 -0.00043 -0.00043 2.12892 R24 2.12794 -0.00343 0.00000 -0.00358 -0.00358 2.12435 A1 2.19283 -0.00028 0.00000 -0.00528 -0.00556 2.18726 A2 1.85656 0.00241 0.00000 0.00316 0.00310 1.85967 A3 2.11773 -0.00219 0.00000 -0.01427 -0.01453 2.10320 A4 2.18668 0.00185 0.00000 -0.00629 -0.00655 2.18013 A5 1.87957 -0.00297 0.00000 -0.00336 -0.00337 1.87620 A6 2.10420 0.00083 0.00000 0.02204 0.02197 2.12616 A7 1.81502 0.00371 0.00000 0.06565 0.06565 1.88066 A8 2.34883 0.00048 0.00000 0.00042 0.00038 2.34921 A9 1.90619 -0.00082 0.00000 -0.00249 -0.00246 1.90373 A10 2.02814 0.00033 0.00000 0.00214 0.00210 2.03024 A11 2.35716 -0.00059 0.00000 0.00142 0.00140 2.35856 A12 1.89726 0.00139 0.00000 0.00233 0.00236 1.89961 A13 2.02876 -0.00080 0.00000 -0.00374 -0.00375 2.02501 A14 1.88518 -0.00001 0.00000 0.00039 0.00037 1.88555 A15 2.09665 -0.00031 0.00000 0.00901 0.00867 2.10533 A16 2.09787 -0.00013 0.00000 0.00252 0.00207 2.09994 A17 2.03107 0.00034 0.00000 0.00474 0.00434 2.03541 A18 2.06445 0.00010 0.00000 0.00261 0.00266 2.06712 A19 2.10750 -0.00002 0.00000 -0.00100 -0.00105 2.10646 A20 2.09931 -0.00003 0.00000 -0.00047 -0.00050 2.09881 A21 2.06237 -0.00031 0.00000 -0.00317 -0.00311 2.05925 A22 2.10277 -0.00004 0.00000 0.00175 0.00173 2.10450 A23 2.10539 0.00034 0.00000 0.00136 0.00133 2.10672 A24 2.08770 0.00000 0.00000 -0.00562 -0.00586 2.08184 A25 2.08863 0.00027 0.00000 -0.00396 -0.00421 2.08442 A26 2.02744 -0.00006 0.00000 -0.00489 -0.00510 2.02234 A27 1.97654 0.00131 0.00000 0.00645 0.00645 1.98299 A28 1.92925 -0.00077 0.00000 0.00145 0.00146 1.93071 A29 1.87482 -0.00046 0.00000 -0.00995 -0.00996 1.86486 A30 1.92080 -0.00013 0.00000 -0.00503 -0.00506 1.91574 A31 1.89931 -0.00024 0.00000 0.00212 0.00217 1.90148 A32 1.85853 0.00022 0.00000 0.00484 0.00484 1.86338 A33 1.98604 -0.00050 0.00000 -0.00551 -0.00547 1.98057 A34 1.87204 0.00152 0.00000 0.01276 0.01275 1.88479 A35 1.92464 -0.00181 0.00000 -0.01213 -0.01210 1.91253 A36 1.90365 -0.00100 0.00000 -0.00241 -0.00236 1.90129 A37 1.91864 0.00206 0.00000 0.01559 0.01554 1.93418 A38 1.85345 -0.00029 0.00000 -0.00867 -0.00864 1.84481 A39 1.75366 -0.00169 0.00000 0.02480 0.02480 1.77846 D1 0.00609 -0.00015 0.00000 0.07232 0.07220 0.07829 D2 -2.63969 0.00043 0.00000 0.04046 0.04055 -2.59914 D3 2.64778 -0.00079 0.00000 0.03595 0.03578 2.68356 D4 0.00200 -0.00021 0.00000 0.00410 0.00413 0.00613 D5 -3.13188 0.00010 0.00000 -0.01724 -0.01728 3.13402 D6 0.00225 0.00019 0.00000 -0.00674 -0.00679 -0.00454 D7 -0.46388 0.00008 0.00000 -0.04885 -0.04879 -0.51267 D8 2.67024 0.00018 0.00000 -0.03834 -0.03829 2.63195 D9 1.28925 0.00165 0.00000 0.02194 0.02188 1.31113 D10 -2.40667 0.00010 0.00000 0.04968 0.04975 -2.35693 D11 3.12980 -0.00011 0.00000 0.00226 0.00232 3.13212 D12 -0.00561 0.00016 0.00000 -0.00019 -0.00020 -0.00581 D13 0.45608 0.00002 0.00000 -0.01868 -0.01880 0.43728 D14 -2.67933 0.00029 0.00000 -0.02113 -0.02131 -2.70065 D15 0.31110 0.00070 0.00000 -0.05901 -0.05901 0.25209 D16 -0.00577 -0.00009 0.00000 0.00666 0.00669 0.00091 D17 3.12989 -0.00001 0.00000 0.01499 0.01502 -3.13827 D18 0.00699 -0.00003 0.00000 -0.00404 -0.00407 0.00291 D19 -3.12974 0.00018 0.00000 -0.00599 -0.00607 -3.13580 D20 0.57484 -0.00037 0.00000 -0.02160 -0.02169 0.55315 D21 -2.73157 -0.00003 0.00000 -0.01382 -0.01387 -2.74544 D22 -2.93765 -0.00062 0.00000 0.02979 0.02972 -2.90793 D23 0.03913 -0.00027 0.00000 0.03757 0.03754 0.07667 D24 -0.54195 -0.00015 0.00000 0.02447 0.02446 -0.51749 D25 1.56508 -0.00066 0.00000 0.02691 0.02695 1.59203 D26 -2.70711 -0.00109 0.00000 0.01744 0.01742 -2.68969 D27 2.95684 0.00018 0.00000 -0.02452 -0.02461 2.93223 D28 -1.21931 -0.00033 0.00000 -0.02208 -0.02212 -1.24143 D29 0.79168 -0.00076 0.00000 -0.03155 -0.03164 0.76003 D30 0.01143 0.00024 0.00000 0.01801 0.01798 0.02941 D31 2.98375 0.00020 0.00000 0.01774 0.01776 3.00151 D32 -2.96614 -0.00010 0.00000 0.01032 0.01025 -2.95589 D33 0.00617 -0.00014 0.00000 0.01005 0.01004 0.01621 D34 -0.60552 0.00039 0.00000 -0.01275 -0.01269 -0.61821 D35 2.96938 -0.00013 0.00000 0.02584 0.02589 2.99527 D36 2.70562 0.00047 0.00000 -0.01252 -0.01251 2.69310 D37 -0.00267 -0.00005 0.00000 0.02607 0.02606 0.02339 D38 0.58644 -0.00055 0.00000 0.01671 0.01674 0.60319 D39 2.75099 -0.00034 0.00000 0.01599 0.01600 2.76698 D40 -1.51120 -0.00075 0.00000 0.01688 0.01689 -1.49431 D41 -2.97374 0.00003 0.00000 -0.02034 -0.02028 -2.99402 D42 -0.80920 0.00024 0.00000 -0.02106 -0.02102 -0.83022 D43 1.21181 -0.00016 0.00000 -0.02017 -0.02013 1.19167 D44 -0.02523 0.00067 0.00000 -0.02184 -0.02183 -0.04706 D45 -2.11445 -0.00023 0.00000 -0.03279 -0.03281 -2.14726 D46 2.14317 -0.00047 0.00000 -0.02975 -0.02978 2.11339 D47 -2.19438 0.00082 0.00000 -0.02461 -0.02458 -2.21895 D48 1.99959 -0.00008 0.00000 -0.03557 -0.03556 1.96403 D49 -0.02598 -0.00032 0.00000 -0.03252 -0.03253 -0.05851 D50 2.05840 0.00076 0.00000 -0.02884 -0.02880 2.02960 D51 -0.03082 -0.00014 0.00000 -0.03979 -0.03979 -0.07060 D52 -2.05638 -0.00038 0.00000 -0.03675 -0.03676 -2.09314 D53 0.62181 -0.00288 0.00000 0.04579 0.04572 0.66753 D54 -1.58176 -0.00242 0.00000 0.05033 0.05035 -1.53141 D55 2.64448 -0.00215 0.00000 0.04996 0.05001 2.69449 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.118511 0.001800 NO RMS Displacement 0.034871 0.001200 NO Predicted change in Energy=-3.995143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773494 1.071987 -0.284894 2 6 0 -0.629996 0.945872 -0.291426 3 1 0 1.482966 0.241426 -0.222180 4 1 0 -1.172482 0.009597 -0.164963 5 6 0 1.095508 2.284629 -1.095273 6 8 0 2.127128 2.855560 -1.410493 7 6 0 -1.174274 2.061607 -1.103292 8 8 0 -2.290843 2.422736 -1.439118 9 8 0 -0.101277 2.851147 -1.570491 10 6 0 -1.372501 1.587067 1.704475 11 6 0 -0.760692 2.835275 1.694808 12 6 0 0.635571 2.891973 1.692307 13 6 0 1.340214 1.686887 1.663431 14 6 0 0.795054 0.505312 2.392749 15 6 0 -0.726821 0.431638 2.384315 16 1 0 -2.448604 1.493329 1.486488 17 1 0 -1.353225 3.750297 1.541266 18 1 0 1.156647 3.851075 1.552522 19 1 0 2.434362 1.701856 1.520641 20 1 0 1.222927 -0.445309 1.980116 21 1 0 -1.097309 0.402250 3.447820 22 1 0 -1.077857 -0.526828 1.913304 23 1 0 1.151316 0.586364 3.458001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409160 0.000000 3 H 1.094127 2.228374 0.000000 4 H 2.220333 1.089447 2.666163 0.000000 5 C 1.493623 2.327189 2.255459 3.344402 0.000000 6 O 2.506079 3.535668 2.942911 4.531917 1.220477 7 C 2.333008 1.483317 3.339214 2.256371 2.280727 8 O 3.542163 2.501347 4.525560 2.949143 3.406564 9 O 2.362922 2.354915 3.337427 3.346251 1.406794 10 C 2.971227 2.223974 3.698167 2.454224 3.796874 11 C 3.063026 2.744458 3.928981 3.407752 3.396063 12 C 2.690854 3.053550 3.377682 3.876416 2.889812 13 C 2.120198 2.872681 2.380181 3.531284 2.833306 14 C 2.737034 3.070775 2.716746 3.264785 3.927155 15 C 3.128205 2.726427 3.422449 2.622127 4.343040 16 H 3.700978 2.601542 4.465876 2.560710 4.455601 17 H 3.877001 3.427334 4.844161 4.115424 3.885333 18 H 3.353541 3.877170 4.035544 4.809527 3.077062 19 H 2.532819 3.639422 2.464839 4.326006 2.995857 20 H 2.763050 3.244782 2.321493 3.247505 4.114221 21 H 4.228665 3.807344 4.489163 3.634835 5.384375 22 H 3.288736 2.688914 3.421743 2.148464 4.656108 23 H 3.793130 4.166596 3.711159 4.342645 4.859992 6 7 8 9 10 6 O 0.000000 7 C 3.409397 0.000000 8 O 4.439214 1.220622 0.000000 9 O 2.234146 1.411726 2.234948 0.000000 10 C 4.853813 2.854476 3.379922 3.733538 0.000000 11 C 4.240614 2.932401 3.511843 3.331254 1.390118 12 C 3.442882 3.432262 4.311601 3.345215 2.394844 13 C 3.381425 3.757369 4.832376 3.727150 2.714861 14 C 4.665055 4.303791 5.280387 4.691868 2.518375 15 C 5.331134 3.875619 4.585769 4.678229 1.487986 16 H 5.584397 2.941737 3.073737 4.086409 1.101954 17 H 4.650408 3.142830 3.394736 3.472589 2.169463 18 H 3.272971 3.960901 4.782808 3.512184 3.397854 19 H 3.164959 4.476238 5.622046 4.159980 3.813027 20 H 4.817628 4.640971 5.680090 5.022644 3.307987 21 H 6.326052 4.844792 5.421167 5.672092 2.125741 22 H 5.723644 3.976072 4.627094 4.949874 2.144522 23 H 5.459275 5.328237 6.261190 5.655437 3.232014 11 12 13 14 15 11 C 0.000000 12 C 1.397416 0.000000 13 C 2.394490 1.396276 0.000000 14 C 2.887248 2.492430 1.491719 0.000000 15 C 2.500808 2.896245 2.523481 1.523681 0.000000 16 H 2.166394 3.392742 3.797882 3.509815 2.213101 17 H 1.100879 2.171369 3.395172 3.983724 3.480892 18 H 2.174462 1.100426 2.174789 3.468554 3.991477 19 H 3.394605 2.163677 1.103528 2.208987 3.514608 20 H 3.844266 3.400776 2.158775 1.121170 2.175760 21 H 3.017611 3.504771 3.282660 2.169063 1.126573 22 H 3.384091 3.830519 3.287863 2.191570 1.124160 23 H 3.438347 2.949492 2.113603 1.126168 2.168903 16 17 18 19 20 16 H 0.000000 17 H 2.509334 0.000000 18 H 4.308267 2.511920 0.000000 19 H 4.887536 4.306083 2.500543 0.000000 20 H 4.181163 4.942900 4.318119 2.507790 0.000000 21 H 2.619785 3.861329 4.535072 4.227967 2.873327 22 H 2.478337 4.302097 4.928409 4.178146 2.303198 23 H 4.203436 4.467334 3.780109 2.577575 1.803780 21 22 23 21 H 0.000000 22 H 1.793963 0.000000 23 H 2.256174 2.931638 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 0.297614 -0.713029 -1.026431 2 6 0 0.271220 0.695884 -1.026252 3 1 0 -0.078344 -1.352657 -1.830574 4 1 0 -0.190277 1.310956 -1.798004 5 6 0 1.499022 -1.116187 -0.235866 6 8 0 1.993950 -2.184249 0.086397 7 6 0 1.446853 1.163885 -0.252240 8 8 0 1.904955 2.253931 0.050845 9 8 0 2.164000 0.039886 0.211761 10 6 0 -1.332594 1.338661 0.373990 11 6 0 -0.863583 0.626169 1.471629 12 6 0 -0.854677 -0.769608 1.404561 13 6 0 -1.285591 -1.371458 0.220637 14 6 0 -2.397872 -0.746751 -0.552537 15 6 0 -2.401667 0.775822 -0.494571 16 1 0 -1.154190 2.423375 0.297380 17 1 0 -0.373043 1.144311 2.309981 18 1 0 -0.372068 -1.364942 2.194248 19 1 0 -1.159001 -2.459685 0.088306 20 1 0 -2.374869 -1.085406 -1.621090 21 1 0 -3.395170 1.123922 -0.093390 22 1 0 -2.319305 1.215159 -1.526043 23 1 0 -3.359324 -1.131903 -0.110359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556123 0.8542254 0.6494107 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 422.1180244223 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= 12.556120 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.395951 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.285197 Diff=-0.889D+00 RMSDP= 0.243D-02. It= 4 PL= 0.342D-02 DiagD=F ESCF= -1.424304 Diff=-0.139D+00 RMSDP= 0.298D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -1.384619 Diff= 0.397D-01 RMSDP= 0.133D-03. It= 6 PL= 0.775D-03 DiagD=F ESCF= -1.385042 Diff=-0.424D-03 RMSDP= 0.142D-03. It= 7 PL= 0.117D-03 DiagD=F ESCF= -1.385340 Diff=-0.297D-03 RMSDP= 0.234D-04. It= 8 PL= 0.888D-04 DiagD=F ESCF= -1.385213 Diff= 0.127D-03 RMSDP= 0.172D-04. It= 9 PL= 0.616D-04 DiagD=F ESCF= -1.385218 Diff=-0.476D-05 RMSDP= 0.400D-04. It= 10 PL= 0.769D-05 DiagD=F ESCF= -1.385233 Diff=-0.156D-04 RMSDP= 0.286D-05. It= 11 PL= 0.555D-05 DiagD=F ESCF= -1.385224 Diff= 0.989D-05 RMSDP= 0.211D-05. It= 12 PL= 0.389D-05 DiagD=F ESCF= -1.385224 Diff=-0.705D-07 RMSDP= 0.449D-05. It= 13 PL= 0.857D-06 DiagD=F ESCF= -1.385224 Diff=-0.200D-06 RMSDP= 0.472D-06. It= 14 PL= 0.865D-06 DiagD=F ESCF= -1.385224 Diff= 0.115D-06 RMSDP= 0.354D-06. 3-point extrapolation. It= 15 PL= 0.598D-06 DiagD=F ESCF= -1.385224 Diff=-0.198D-08 RMSDP= 0.855D-06. It= 16 PL= 0.230D-05 DiagD=F ESCF= -1.385224 Diff=-0.979D-09 RMSDP= 0.415D-06. It= 17 PL= 0.680D-06 DiagD=F ESCF= -1.385224 Diff= 0.198D-08 RMSDP= 0.312D-06. It= 18 PL= 0.520D-06 DiagD=F ESCF= -1.385224 Diff=-0.155D-08 RMSDP= 0.924D-06. It= 19 PL= 0.601D-07 DiagD=F ESCF= -1.385224 Diff=-0.772D-08 RMSDP= 0.203D-07. Energy= -0.050907031855 NIter= 20. Dipole moment= -2.304437 -0.069502 -0.766666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002256792 0.000457446 -0.000967558 2 6 0.002006398 -0.000397297 0.000583706 3 1 0.000587275 0.000617638 0.000758653 4 1 -0.002906094 -0.000148374 0.000239164 5 6 0.000599290 0.000186068 0.001464710 6 8 -0.000023197 -0.000445145 -0.000485669 7 6 0.000393631 0.000729598 0.000313371 8 8 0.000057165 -0.000184015 -0.000126595 9 8 -0.000273155 0.000025525 -0.000009777 10 6 0.001565445 -0.000802859 -0.004631836 11 6 -0.001203254 -0.000311652 0.000937450 12 6 0.000552464 -0.001520515 -0.000885643 13 6 0.001724576 0.002420469 0.003026848 14 6 -0.001628452 -0.000386488 -0.000750692 15 6 -0.000811139 -0.000505900 0.001139848 16 1 -0.000093241 0.000283855 0.001048352 17 1 0.000062165 -0.000052458 -0.000130764 18 1 -0.000232309 -0.000014783 -0.000398467 19 1 -0.000411791 -0.000426638 -0.000974263 20 1 0.000503993 0.000190701 -0.000671853 21 1 -0.000031760 0.000877549 -0.000057673 22 1 0.001762429 0.000116261 0.000402402 23 1 0.000056352 -0.000708988 0.000176286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631836 RMS 0.001119552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007748772 RMS 0.001116032 Search for a saddle point. Step number 41 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 25 26 34 35 36 37 38 39 40 41 Eigenvalues --- -0.20896 0.00093 0.00596 0.01038 0.01196 Eigenvalues --- 0.01362 0.01440 0.01923 0.02634 0.02990 Eigenvalues --- 0.03587 0.03832 0.04138 0.04528 0.04884 Eigenvalues --- 0.05608 0.05958 0.06061 0.07700 0.08129 Eigenvalues --- 0.09137 0.09709 0.10127 0.10624 0.11244 Eigenvalues --- 0.11573 0.11629 0.12357 0.13817 0.15279 Eigenvalues --- 0.17036 0.17512 0.19049 0.22898 0.28985 Eigenvalues --- 0.29467 0.30566 0.31302 0.32060 0.33060 Eigenvalues --- 0.33239 0.34918 0.35465 0.36139 0.36497 Eigenvalues --- 0.36913 0.38739 0.38965 0.40884 0.41522 Eigenvalues --- 0.42700 0.45105 0.48268 0.54170 0.62947 Eigenvalues --- 0.71868 0.76626 0.92666 1.12255 1.19174 Eigenvalues --- 1.21014 1.49906 5.859821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23776 0.02583 0.01289 -0.02109 0.00801 R6 R7 R8 R9 R10 1 0.14959 0.00478 -0.00978 0.00406 0.00286 R11 R12 R13 R14 R15 1 0.21486 0.04765 0.01587 -0.20252 -0.00480 R16 R17 R18 R19 R20 1 0.19576 -0.00042 0.04149 0.00680 -0.03558 R21 R22 R23 R24 A1 1 0.00089 -0.00439 -0.00579 -0.03097 -0.01772 A2 A3 A4 A5 A6 1 -0.03198 -0.05011 -0.08356 -0.04512 0.05693 A7 A8 A9 A10 A11 1 -0.23754 -0.01990 0.02203 -0.00210 -0.01378 A12 A13 A14 A15 A16 1 0.02802 -0.01438 0.02699 -0.01198 -0.03244 A17 A18 A19 A20 A21 1 -0.00941 -0.06143 -0.00242 0.06139 -0.02820 A22 A23 A24 A25 A26 1 0.04933 -0.02744 -0.02372 -0.05119 -0.03393 A27 A28 A29 A30 A31 1 -0.04826 -0.01687 0.03447 -0.02418 0.04046 A32 A33 A34 A35 A36 1 0.02169 -0.03545 0.06871 -0.11480 0.03654 A37 A38 A39 D1 D2 1 0.04128 0.00947 -0.15945 0.06326 0.19919 D3 D4 D5 D6 D7 1 -0.13653 -0.00059 0.04812 0.03550 -0.12834 D8 D9 D10 D11 D12 1 -0.14095 0.20174 0.01514 -0.08867 -0.03446 D13 D14 D15 D16 D17 1 0.08627 0.14048 -0.14179 -0.05703 -0.06701 D18 D19 D20 D21 D22 1 0.05695 0.09952 0.19622 0.18394 -0.00209 D23 D24 D25 D26 D27 1 -0.01437 -0.19583 -0.12419 -0.13562 -0.00051 D28 D29 D30 D31 D32 1 0.07113 0.05969 0.01180 -0.03277 0.02989 D33 D34 D35 D36 D37 1 -0.01468 -0.21647 0.04717 -0.17962 0.08402 D38 D39 D40 D41 D42 1 0.20083 0.11954 0.15601 -0.05839 -0.13968 D43 D44 D45 D46 D47 1 -0.10321 -0.00347 -0.09336 -0.14971 0.07301 D48 D49 D50 D51 D52 1 -0.01689 -0.07323 0.03735 -0.05255 -0.10889 D53 D54 D55 1 -0.03053 0.06917 -0.00118 RFO step: Lambda0=4.185853085D-06 Lambda=-1.33249885D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.02475827 RMS(Int)= 0.00044505 Iteration 2 RMS(Cart)= 0.00117977 RMS(Int)= 0.00012351 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00012351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66293 -0.00107 0.00000 -0.00022 -0.00017 2.66276 R2 2.06760 -0.00004 0.00000 -0.00174 -0.00174 2.06586 R3 2.82254 -0.00065 0.00000 -0.00612 -0.00610 2.81644 R4 2.05876 0.00122 0.00000 0.00742 0.00742 2.06618 R5 2.80306 0.00027 0.00000 0.00786 0.00787 2.81093 R6 4.06001 -0.00142 0.00000 0.14068 0.14068 4.20069 R7 2.30637 -0.00010 0.00000 0.00020 0.00020 2.30657 R8 2.65846 0.00004 0.00000 0.00197 0.00193 2.66039 R9 2.30664 -0.00007 0.00000 0.00000 0.00000 2.30664 R10 2.66778 -0.00013 0.00000 -0.00319 -0.00323 2.66455 R11 2.62694 -0.00066 0.00000 0.00510 0.00513 2.63207 R12 2.81189 0.00007 0.00000 0.00467 0.00462 2.81651 R13 2.08239 -0.00014 0.00000 0.00073 0.00073 2.08312 R14 2.64073 0.00062 0.00000 -0.00016 -0.00009 2.64065 R15 2.08036 -0.00006 0.00000 -0.00030 -0.00030 2.08006 R16 2.63858 -0.00110 0.00000 -0.00320 -0.00316 2.63542 R17 2.07950 -0.00007 0.00000 0.00009 0.00009 2.07959 R18 2.81894 0.00045 0.00000 -0.00234 -0.00235 2.81659 R19 2.08537 -0.00029 0.00000 -0.00116 -0.00116 2.08420 R20 2.87934 -0.00008 0.00000 -0.00110 -0.00117 2.87817 R21 2.11870 0.00028 0.00000 0.00167 0.00167 2.12038 R22 2.12815 0.00013 0.00000 -0.00048 -0.00048 2.12767 R23 2.12892 -0.00007 0.00000 -0.00042 -0.00042 2.12849 R24 2.12435 -0.00171 0.00000 -0.00352 -0.00352 2.12083 A1 2.18726 0.00018 0.00000 0.01141 0.01130 2.19856 A2 1.85967 0.00076 0.00000 0.00753 0.00747 1.86714 A3 2.10320 -0.00062 0.00000 -0.00407 -0.00437 2.09883 A4 2.18013 0.00076 0.00000 0.00759 0.00734 2.18747 A5 1.87620 -0.00049 0.00000 -0.00855 -0.00855 1.86765 A6 2.12616 0.00007 0.00000 -0.00992 -0.00997 2.11620 A7 1.88066 -0.00601 0.00000 -0.02904 -0.02904 1.85163 A8 2.34921 0.00006 0.00000 0.00264 0.00262 2.35183 A9 1.90373 -0.00022 0.00000 -0.00161 -0.00160 1.90213 A10 2.03024 0.00016 0.00000 -0.00101 -0.00103 2.02921 A11 2.35856 -0.00016 0.00000 -0.00481 -0.00481 2.35375 A12 1.89961 0.00019 0.00000 0.00350 0.00350 1.90312 A13 2.02501 -0.00003 0.00000 0.00129 0.00129 2.02629 A14 1.88555 -0.00024 0.00000 -0.00086 -0.00092 1.88463 A15 2.10533 -0.00007 0.00000 -0.01009 -0.01070 2.09462 A16 2.09994 -0.00004 0.00000 -0.00350 -0.00400 2.09594 A17 2.03541 -0.00006 0.00000 -0.00257 -0.00306 2.03234 A18 2.06712 0.00006 0.00000 -0.00287 -0.00287 2.06424 A19 2.10646 -0.00004 0.00000 0.00061 0.00060 2.10705 A20 2.09881 -0.00004 0.00000 0.00120 0.00119 2.10000 A21 2.05925 0.00021 0.00000 0.00128 0.00129 2.06054 A22 2.10450 -0.00031 0.00000 -0.00205 -0.00206 2.10244 A23 2.10672 0.00009 0.00000 0.00037 0.00036 2.10709 A24 2.08184 -0.00007 0.00000 0.00916 0.00872 2.09056 A25 2.08442 0.00037 0.00000 0.00671 0.00640 2.09082 A26 2.02234 0.00016 0.00000 0.00374 0.00341 2.02575 A27 1.98299 0.00030 0.00000 0.00130 0.00106 1.98405 A28 1.93071 -0.00066 0.00000 -0.00671 -0.00664 1.92407 A29 1.86486 0.00026 0.00000 0.00510 0.00516 1.87002 A30 1.91574 0.00051 0.00000 -0.00169 -0.00162 1.91412 A31 1.90148 -0.00038 0.00000 0.00288 0.00292 1.90440 A32 1.86338 -0.00006 0.00000 -0.00064 -0.00066 1.86272 A33 1.98057 -0.00017 0.00000 -0.00143 -0.00164 1.97893 A34 1.88479 0.00086 0.00000 -0.00597 -0.00592 1.87887 A35 1.91253 -0.00139 0.00000 0.00553 0.00560 1.91813 A36 1.90129 -0.00038 0.00000 0.00103 0.00107 1.90236 A37 1.93418 0.00043 0.00000 -0.00436 -0.00428 1.92990 A38 1.84481 0.00073 0.00000 0.00562 0.00559 1.85040 A39 1.77846 -0.00775 0.00000 -0.03503 -0.03503 1.74343 D1 0.07829 0.00012 0.00000 -0.05694 -0.05712 0.02117 D2 -2.59914 -0.00057 0.00000 -0.03007 -0.03019 -2.62933 D3 2.68356 0.00053 0.00000 -0.03128 -0.03134 2.65222 D4 0.00613 -0.00016 0.00000 -0.00441 -0.00440 0.00172 D5 3.13402 0.00021 0.00000 0.02060 0.02067 -3.12849 D6 -0.00454 -0.00001 0.00000 0.01159 0.01158 0.00704 D7 -0.51267 0.00086 0.00000 0.05028 0.05021 -0.46247 D8 2.63195 0.00065 0.00000 0.04126 0.04112 2.67307 D9 1.31113 -0.00176 0.00000 -0.00470 -0.00470 1.30643 D10 -2.35693 -0.00107 0.00000 -0.03388 -0.03389 -2.39082 D11 3.13212 0.00019 0.00000 -0.00861 -0.00854 3.12358 D12 -0.00581 0.00028 0.00000 -0.00411 -0.00414 -0.00995 D13 0.43728 -0.00070 0.00000 0.01161 0.01149 0.44878 D14 -2.70065 -0.00062 0.00000 0.01611 0.01589 -2.68475 D15 0.25209 -0.00230 0.00000 0.02934 0.02934 0.28143 D16 0.00091 0.00018 0.00000 -0.01422 -0.01419 -0.01328 D17 -3.13827 0.00001 0.00000 -0.02139 -0.02139 3.12352 D18 0.00291 -0.00028 0.00000 0.01145 0.01145 0.01437 D19 -3.13580 -0.00021 0.00000 0.01500 0.01494 -3.12086 D20 0.55315 0.00023 0.00000 0.03121 0.03113 0.58428 D21 -2.74544 0.00012 0.00000 0.02364 0.02356 -2.72188 D22 -2.90793 -0.00043 0.00000 -0.02828 -0.02825 -2.93618 D23 0.07667 -0.00053 0.00000 -0.03584 -0.03581 0.04085 D24 -0.51749 -0.00050 0.00000 -0.04755 -0.04749 -0.56498 D25 1.59203 -0.00048 0.00000 -0.05133 -0.05130 1.54074 D26 -2.68969 0.00013 0.00000 -0.04504 -0.04499 -2.73468 D27 2.93223 0.00013 0.00000 0.00992 0.00989 2.94213 D28 -1.24143 0.00015 0.00000 0.00613 0.00609 -1.23534 D29 0.76003 0.00075 0.00000 0.01242 0.01239 0.77243 D30 0.02941 -0.00016 0.00000 -0.01835 -0.01838 0.01103 D31 3.00151 -0.00022 0.00000 -0.02094 -0.02095 2.98056 D32 -2.95589 -0.00005 0.00000 -0.01077 -0.01080 -2.96669 D33 0.01621 -0.00012 0.00000 -0.01335 -0.01337 0.00284 D34 -0.61821 0.00065 0.00000 0.02004 0.02008 -0.59813 D35 2.99527 -0.00049 0.00000 -0.02684 -0.02688 2.96839 D36 2.69310 0.00076 0.00000 0.02287 0.02290 2.71600 D37 0.02339 -0.00038 0.00000 -0.02400 -0.02406 -0.00067 D38 0.60319 -0.00096 0.00000 -0.03693 -0.03695 0.56623 D39 2.76698 -0.00057 0.00000 -0.04343 -0.04346 2.72352 D40 -1.49431 -0.00084 0.00000 -0.04479 -0.04480 -1.53910 D41 -2.99402 0.00020 0.00000 0.00904 0.00904 -2.98498 D42 -0.83022 0.00058 0.00000 0.00254 0.00253 -0.82769 D43 1.19167 0.00032 0.00000 0.00118 0.00119 1.19287 D44 -0.04706 0.00084 0.00000 0.04905 0.04905 0.00199 D45 -2.14726 0.00012 0.00000 0.05684 0.05687 -2.09039 D46 2.11339 -0.00079 0.00000 0.05190 0.05190 2.16529 D47 -2.21895 0.00109 0.00000 0.05824 0.05824 -2.16071 D48 1.96403 0.00037 0.00000 0.06603 0.06607 2.03009 D49 -0.05851 -0.00054 0.00000 0.06109 0.06110 0.00259 D50 2.02960 0.00109 0.00000 0.05831 0.05828 2.08788 D51 -0.07060 0.00037 0.00000 0.06610 0.06610 -0.00450 D52 -2.09314 -0.00054 0.00000 0.06116 0.06114 -2.03200 D53 0.66753 -0.00239 0.00000 -0.02966 -0.02975 0.63778 D54 -1.53141 -0.00147 0.00000 -0.02872 -0.02865 -1.56006 D55 2.69449 -0.00168 0.00000 -0.03094 -0.03092 2.66357 Item Value Threshold Converged? Maximum Force 0.007749 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.083152 0.001800 NO RMS Displacement 0.025286 0.001200 NO Predicted change in Energy=-6.354911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761839 1.067132 -0.287627 2 6 0 -0.643019 0.958266 -0.288541 3 1 0 1.470001 0.238546 -0.203633 4 1 0 -1.205065 0.026043 -0.185920 5 6 0 1.105723 2.269597 -1.098241 6 8 0 2.146995 2.812948 -1.430422 7 6 0 -1.166570 2.089629 -1.100026 8 8 0 -2.277722 2.464478 -1.438767 9 8 0 -0.082964 2.864810 -1.561590 10 6 0 -1.368249 1.563125 1.680904 11 6 0 -0.773375 2.822520 1.686926 12 6 0 0.622069 2.895357 1.695515 13 6 0 1.341431 1.700657 1.684006 14 6 0 0.803452 0.505739 2.394120 15 6 0 -0.717619 0.427889 2.394562 16 1 0 -2.447386 1.462620 1.479622 17 1 0 -1.376237 3.730000 1.530006 18 1 0 1.131291 3.859763 1.548356 19 1 0 2.432698 1.719526 1.525262 20 1 0 1.229577 -0.433248 1.951706 21 1 0 -1.084974 0.438274 3.459272 22 1 0 -1.062812 -0.546377 1.957306 23 1 0 1.170225 0.558456 3.457316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409071 0.000000 3 H 1.093207 2.233844 0.000000 4 H 2.227762 1.093373 2.683551 0.000000 5 C 1.490394 2.330944 2.249042 3.347477 0.000000 6 O 2.504498 3.539480 2.931020 4.533424 1.220583 7 C 2.329003 1.487480 3.343880 2.257312 2.279410 8 O 3.537886 2.502788 4.530536 2.943838 3.406117 9 O 2.359730 2.359921 3.339612 3.348160 1.407817 10 C 2.942516 2.184154 3.655360 2.423692 3.787253 11 C 3.055672 2.719358 3.909459 3.393257 3.404981 12 C 2.700888 3.047827 3.374077 3.887310 2.903545 13 C 2.150492 2.894846 2.391126 3.575696 2.849588 14 C 2.740193 3.081189 2.695181 3.304671 3.924174 15 C 3.129148 2.736039 3.401786 2.656684 4.349269 16 H 3.684929 2.576143 4.435946 2.526092 4.463314 17 H 3.868595 3.395178 4.826679 4.085706 3.898793 18 H 3.362457 3.865366 4.037004 4.812866 3.087678 19 H 2.550285 3.650950 2.471673 4.362264 2.991022 20 H 2.735787 3.234445 2.270374 3.272289 4.077118 21 H 4.224385 3.809438 4.470420 3.670392 5.378087 22 H 3.312474 2.735691 3.420658 2.222907 4.687069 23 H 3.801332 4.180807 3.687106 4.381624 4.866751 6 7 8 9 10 6 O 0.000000 7 C 3.407648 0.000000 8 O 4.438425 1.220621 0.000000 9 O 2.234415 1.410018 2.234349 0.000000 10 C 4.857916 2.837508 3.372229 3.722917 0.000000 11 C 4.271594 2.908408 3.487293 3.321343 1.392834 12 C 3.479033 3.415184 4.291640 3.332678 2.395083 13 C 3.403790 3.767254 4.840806 3.730690 2.713171 14 C 4.664273 4.312626 5.293516 4.690265 2.518537 15 C 5.340882 3.895521 4.612595 4.689618 1.490432 16 H 5.603577 2.947577 3.090227 4.099463 1.102339 17 H 4.692364 3.106742 3.350796 3.461080 2.172137 18 H 3.316714 3.927781 4.742477 3.483692 3.397031 19 H 3.164375 4.470329 5.615023 4.143536 3.807346 20 H 4.776844 4.628121 5.673912 4.994317 3.287483 21 H 6.324065 4.849827 5.433134 5.665788 2.123235 22 H 5.750185 4.038140 4.698358 4.997893 2.149347 23 H 5.470539 5.345509 6.284337 5.663848 3.257123 11 12 13 14 15 11 C 0.000000 12 C 1.397370 0.000000 13 C 2.393949 1.394605 0.000000 14 C 2.890325 2.496242 1.490474 0.000000 15 C 2.497622 2.893411 2.522799 1.523062 0.000000 16 H 2.166706 3.394245 3.801785 3.509968 2.213567 17 H 1.100721 2.171923 3.395242 3.986677 3.476373 18 H 2.173207 1.100474 2.173545 3.474518 3.989021 19 H 3.394354 2.165627 1.102913 2.209668 3.514044 20 H 3.831704 3.393275 2.153538 1.122056 2.174684 21 H 2.987128 3.473052 3.260770 2.169159 1.126350 22 H 3.392101 3.840949 3.302157 2.186480 1.122295 23 H 3.469560 2.977503 2.116262 1.125916 2.170356 16 17 18 19 20 16 H 0.000000 17 H 2.508169 0.000000 18 H 4.307894 2.510950 0.000000 19 H 4.887054 4.306973 2.504957 0.000000 20 H 4.163801 4.929577 4.313038 2.502757 0.000000 21 H 2.612368 3.826534 4.502224 4.213788 2.896454 22 H 2.486221 4.309086 4.939170 4.188026 2.295185 23 H 4.220888 4.500853 3.813696 2.583554 1.803846 21 22 23 21 H 0.000000 22 H 1.796088 0.000000 23 H 2.258399 2.908116 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 0.297432 -0.713141 -1.020616 2 6 0 0.269112 0.695640 -1.024484 3 1 0 -0.097452 -1.365444 -1.803986 4 1 0 -0.171364 1.317085 -1.808864 5 6 0 1.497360 -1.122189 -0.236953 6 8 0 2.000570 -2.191380 0.068716 7 6 0 1.450378 1.156715 -0.246913 8 8 0 1.914338 2.246165 0.049318 9 8 0 2.160198 0.032077 0.221591 10 6 0 -1.322965 1.342527 0.323611 11 6 0 -0.860597 0.664368 1.448912 12 6 0 -0.852840 -0.732740 1.423006 13 6 0 -1.296784 -1.369875 0.264604 14 6 0 -2.399117 -0.765874 -0.536369 15 6 0 -2.416080 0.756728 -0.503024 16 1 0 -1.165164 2.429471 0.229787 17 1 0 -0.369379 1.207657 2.270573 18 1 0 -0.358561 -1.302839 2.224079 19 1 0 -1.151675 -2.456864 0.147061 20 1 0 -2.345242 -1.119801 -1.599780 21 1 0 -3.395874 1.103062 -0.068603 22 1 0 -2.373802 1.174524 -1.543796 23 1 0 -3.367732 -1.154703 -0.114130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583042 0.8527670 0.6479835 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 422.0820859419 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= 12.518692 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.414239 Diff=-0.129D+02 RMSDP= 0.516D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.300852 Diff=-0.887D+00 RMSDP= 0.241D-02. It= 4 PL= 0.371D-02 DiagD=F ESCF= -1.438889 Diff=-0.138D+00 RMSDP= 0.287D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.399304 Diff= 0.396D-01 RMSDP= 0.122D-03. It= 6 PL= 0.662D-03 DiagD=F ESCF= -1.399677 Diff=-0.373D-03 RMSDP= 0.122D-03. It= 7 PL= 0.119D-03 DiagD=F ESCF= -1.399909 Diff=-0.232D-03 RMSDP= 0.133D-04. It= 8 PL= 0.822D-04 DiagD=F ESCF= -1.399800 Diff= 0.109D-03 RMSDP= 0.912D-05. It= 9 PL= 0.548D-04 DiagD=F ESCF= -1.399801 Diff=-0.136D-05 RMSDP= 0.191D-04. It= 10 PL= 0.742D-05 DiagD=F ESCF= -1.399805 Diff=-0.363D-05 RMSDP= 0.157D-05. It= 11 PL= 0.442D-05 DiagD=F ESCF= -1.399803 Diff= 0.222D-05 RMSDP= 0.112D-05. It= 12 PL= 0.322D-05 DiagD=F ESCF= -1.399803 Diff=-0.202D-07 RMSDP= 0.219D-05. It= 13 PL= 0.822D-06 DiagD=F ESCF= -1.399803 Diff=-0.488D-07 RMSDP= 0.287D-06. It= 14 PL= 0.678D-06 DiagD=F ESCF= -1.399803 Diff= 0.257D-07 RMSDP= 0.215D-06. 3-point extrapolation. It= 15 PL= 0.479D-06 DiagD=F ESCF= -1.399803 Diff=-0.742D-09 RMSDP= 0.488D-06. It= 16 PL= 0.178D-05 DiagD=F ESCF= -1.399803 Diff=-0.393D-09 RMSDP= 0.256D-06. It= 17 PL= 0.566D-06 DiagD=F ESCF= -1.399803 Diff= 0.824D-09 RMSDP= 0.193D-06. It= 18 PL= 0.427D-06 DiagD=F ESCF= -1.399803 Diff=-0.558D-09 RMSDP= 0.557D-06. It= 19 PL= 0.683D-07 DiagD=F ESCF= -1.399803 Diff=-0.287D-08 RMSDP= 0.188D-07. Energy= -0.051442804015 NIter= 20. Dipole moment= -2.310047 -0.047977 -0.762049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615373 -0.000481284 0.000638063 2 6 0.001062584 -0.000858312 -0.000411934 3 1 0.000092486 -0.000062647 0.000417968 4 1 -0.000907212 0.001330504 0.000261436 5 6 0.000153440 0.000450155 0.001165612 6 8 -0.000173106 -0.000278502 -0.000048630 7 6 -0.000538642 0.000114438 0.000301560 8 8 0.000045012 -0.000062235 0.000038860 9 8 -0.000359988 -0.000174348 -0.000305329 10 6 0.000919536 0.000021315 -0.001195290 11 6 -0.000501377 -0.000576924 0.000203739 12 6 0.000166226 -0.001233714 -0.000474323 13 6 0.000881491 0.001872378 0.000655686 14 6 -0.000763915 -0.000791049 -0.000855669 15 6 -0.000736777 0.001008936 0.000067721 16 1 0.000183368 0.000043365 0.000280821 17 1 0.000054202 -0.000079673 -0.000153392 18 1 -0.000107797 0.000003776 0.000000909 19 1 -0.000242932 -0.000095786 -0.000289107 20 1 0.000497319 0.000089195 -0.000085353 21 1 -0.000071359 0.000472969 -0.000011011 22 1 0.001010085 -0.000240248 -0.000348636 23 1 -0.000047272 -0.000472309 0.000146299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872378 RMS 0.000582278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007015154 RMS 0.001009143 Search for a saddle point. Step number 42 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 21 23 24 25 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.20642 -0.00335 0.00532 0.01097 0.01246 Eigenvalues --- 0.01416 0.01508 0.01990 0.02612 0.02989 Eigenvalues --- 0.03524 0.03822 0.04232 0.04482 0.04906 Eigenvalues --- 0.05595 0.05959 0.06056 0.07763 0.08181 Eigenvalues --- 0.09249 0.09738 0.10279 0.10697 0.11251 Eigenvalues --- 0.11415 0.11603 0.12386 0.13874 0.15217 Eigenvalues --- 0.17035 0.17523 0.19327 0.22912 0.28986 Eigenvalues --- 0.29469 0.30578 0.31292 0.32060 0.33050 Eigenvalues --- 0.33239 0.34887 0.35464 0.36107 0.36515 Eigenvalues --- 0.36899 0.38713 0.38975 0.40711 0.41532 Eigenvalues --- 0.42720 0.45111 0.48279 0.54168 0.62807 Eigenvalues --- 0.71855 0.76828 0.92709 1.12157 1.19174 Eigenvalues --- 1.21013 1.49862 5.846361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23862 0.02632 0.01198 -0.01773 0.00877 R6 R7 R8 R9 R10 1 0.14772 0.00478 -0.01042 0.00423 0.00338 R11 R12 R13 R14 R15 1 0.21458 0.04759 0.01584 -0.20311 -0.00457 R16 R17 R18 R19 R20 1 0.19667 -0.00050 0.04029 0.00716 -0.03557 R21 R22 R23 R24 A1 1 0.00123 -0.00469 -0.00555 -0.03105 -0.01586 A2 A3 A4 A5 A6 1 -0.02875 -0.05583 -0.08625 -0.04905 0.05862 A7 A8 A9 A10 A11 1 -0.23433 -0.01909 0.02011 -0.00108 -0.01513 A12 A13 A14 A15 A16 1 0.03031 -0.01552 0.02623 -0.01332 -0.03418 A17 A18 A19 A20 A21 1 -0.01272 -0.06070 -0.00255 0.06118 -0.02891 A22 A23 A24 A25 A26 1 0.05056 -0.02763 -0.01796 -0.04799 -0.02966 A27 A28 A29 A30 A31 1 -0.04826 -0.01481 0.03546 -0.03022 0.04371 A32 A33 A34 A35 A36 1 0.02106 -0.03551 0.06835 -0.11323 0.03490 A37 A38 A39 D1 D2 1 0.04110 0.01006 -0.16153 0.07505 0.21088 D3 D4 D5 D6 D7 1 -0.14127 -0.00543 0.06217 0.04904 -0.12590 D8 D9 D10 D11 D12 1 -0.13902 0.20246 0.01335 -0.09630 -0.03982 D13 D14 D15 D16 D17 1 0.08043 0.13691 -0.14631 -0.07426 -0.08475 D18 D19 D20 D21 D22 1 0.07115 0.11578 0.18817 0.17971 0.00377 D23 D24 D25 D26 D27 1 -0.00469 -0.19178 -0.12292 -0.13245 -0.00935 D28 D29 D30 D31 D32 1 0.05950 0.04997 0.01441 -0.02744 0.02900 D33 D34 D35 D36 D37 1 -0.01285 -0.21281 0.04801 -0.17889 0.08193 D38 D39 D40 D41 D42 1 0.19450 0.10788 0.14495 -0.06140 -0.14803 D43 D44 D45 D46 D47 1 -0.11096 -0.00065 -0.08858 -0.14460 0.07703 D48 D49 D50 D51 D52 1 -0.01091 -0.06693 0.04375 -0.04419 -0.10020 D53 D54 D55 1 -0.02495 0.07341 0.00450 RFO step: Lambda0=4.347164601D-06 Lambda=-3.35207377D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.03995909 RMS(Int)= 0.00076335 Iteration 2 RMS(Cart)= 0.00276370 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00009744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66276 -0.00095 0.00000 -0.00167 -0.00167 2.66109 R2 2.06586 0.00014 0.00000 0.00121 0.00121 2.06707 R3 2.81644 -0.00025 0.00000 0.00180 0.00181 2.81824 R4 2.06618 -0.00149 0.00000 -0.00705 -0.00705 2.05913 R5 2.81093 -0.00026 0.00000 -0.00299 -0.00299 2.80794 R6 4.20069 -0.00191 0.00000 -0.01486 -0.01486 4.18583 R7 2.30657 -0.00026 0.00000 -0.00039 -0.00039 2.30617 R8 2.66039 0.00051 0.00000 0.00021 0.00021 2.66060 R9 2.30664 -0.00007 0.00000 -0.00004 -0.00004 2.30660 R10 2.66455 -0.00017 0.00000 0.00045 0.00045 2.66499 R11 2.63207 -0.00088 0.00000 -0.00221 -0.00216 2.62992 R12 2.81651 -0.00041 0.00000 -0.00197 -0.00201 2.81450 R13 2.08312 -0.00023 0.00000 -0.00096 -0.00096 2.08216 R14 2.64065 0.00006 0.00000 0.00070 0.00081 2.64146 R15 2.08006 -0.00007 0.00000 -0.00031 -0.00031 2.07975 R16 2.63542 -0.00093 0.00000 -0.00110 -0.00106 2.63437 R17 2.07959 -0.00005 0.00000 0.00023 0.00023 2.07983 R18 2.81659 0.00078 0.00000 0.00388 0.00383 2.82042 R19 2.08420 -0.00020 0.00000 -0.00060 -0.00060 2.08360 R20 2.87817 0.00029 0.00000 0.00053 0.00042 2.87859 R21 2.12038 0.00015 0.00000 0.00089 0.00089 2.12127 R22 2.12767 0.00010 0.00000 -0.00009 -0.00009 2.12759 R23 2.12849 0.00002 0.00000 0.00017 0.00017 2.12866 R24 2.12083 -0.00037 0.00000 0.00275 0.00275 2.12358 A1 2.19856 0.00009 0.00000 -0.00322 -0.00323 2.19534 A2 1.86714 -0.00039 0.00000 -0.00366 -0.00368 1.86346 A3 2.09883 0.00047 0.00000 0.00334 0.00333 2.10216 A4 2.18747 -0.00010 0.00000 0.00173 0.00167 2.18914 A5 1.86765 0.00085 0.00000 0.00473 0.00466 1.87231 A6 2.11620 -0.00028 0.00000 0.00168 0.00164 2.11784 A7 1.85163 -0.00702 0.00000 0.03050 0.03050 1.88213 A8 2.35183 -0.00015 0.00000 -0.00115 -0.00115 2.35068 A9 1.90213 0.00011 0.00000 0.00088 0.00086 1.90299 A10 2.02921 0.00004 0.00000 0.00024 0.00024 2.02945 A11 2.35375 0.00018 0.00000 0.00159 0.00160 2.35535 A12 1.90312 -0.00047 0.00000 -0.00233 -0.00235 1.90076 A13 2.02629 0.00029 0.00000 0.00073 0.00074 2.02703 A14 1.88463 -0.00009 0.00000 0.00023 0.00020 1.88483 A15 2.09462 0.00014 0.00000 -0.00333 -0.00360 2.09102 A16 2.09594 -0.00001 0.00000 0.00219 0.00231 2.09825 A17 2.03234 -0.00016 0.00000 0.00233 0.00248 2.03483 A18 2.06424 0.00008 0.00000 -0.00236 -0.00246 2.06179 A19 2.10705 -0.00003 0.00000 0.00127 0.00132 2.10837 A20 2.10000 -0.00006 0.00000 0.00065 0.00070 2.10070 A21 2.06054 0.00026 0.00000 0.00343 0.00333 2.06388 A22 2.10244 -0.00021 0.00000 -0.00191 -0.00185 2.10059 A23 2.10709 -0.00005 0.00000 -0.00117 -0.00112 2.10596 A24 2.09056 -0.00020 0.00000 0.00567 0.00537 2.09593 A25 2.09082 0.00018 0.00000 -0.00070 -0.00059 2.09024 A26 2.02575 0.00017 0.00000 -0.00210 -0.00195 2.02380 A27 1.98405 -0.00007 0.00000 -0.00040 -0.00094 1.98311 A28 1.92407 -0.00033 0.00000 -0.00804 -0.00787 1.91620 A29 1.87002 0.00031 0.00000 0.00688 0.00705 1.87707 A30 1.91412 0.00058 0.00000 0.01104 0.01120 1.92531 A31 1.90440 -0.00034 0.00000 -0.00380 -0.00365 1.90075 A32 1.86272 -0.00017 0.00000 -0.00626 -0.00632 1.85640 A33 1.97893 -0.00010 0.00000 0.00053 0.00010 1.97903 A34 1.87887 0.00031 0.00000 -0.00200 -0.00188 1.87699 A35 1.91813 -0.00048 0.00000 -0.00363 -0.00346 1.91467 A36 1.90236 0.00002 0.00000 -0.00048 -0.00038 1.90199 A37 1.92990 -0.00020 0.00000 0.00183 0.00197 1.93187 A38 1.85040 0.00051 0.00000 0.00391 0.00384 1.85424 A39 1.74343 -0.00634 0.00000 -0.01510 -0.01510 1.72834 D1 0.02117 0.00042 0.00000 0.03920 0.03920 0.06036 D2 -2.62933 -0.00049 0.00000 0.02207 0.02207 -2.60726 D3 2.65222 0.00085 0.00000 0.03320 0.03321 2.68543 D4 0.00172 -0.00006 0.00000 0.01608 0.01608 0.01780 D5 -3.12849 0.00006 0.00000 -0.00184 -0.00182 -3.13031 D6 0.00704 -0.00012 0.00000 -0.00920 -0.00917 -0.00213 D7 -0.46247 0.00035 0.00000 -0.00955 -0.00957 -0.47203 D8 2.67307 0.00016 0.00000 -0.01692 -0.01692 2.65615 D9 1.30643 -0.00220 0.00000 0.03780 0.03781 1.34424 D10 -2.39082 -0.00088 0.00000 0.05795 0.05793 -2.33288 D11 3.12358 0.00030 0.00000 -0.01988 -0.01989 3.10369 D12 -0.00995 0.00023 0.00000 -0.01796 -0.01798 -0.02793 D13 0.44878 -0.00060 0.00000 -0.03612 -0.03613 0.41264 D14 -2.68475 -0.00068 0.00000 -0.03420 -0.03422 -2.71897 D15 0.28143 -0.00224 0.00000 -0.07387 -0.07387 0.20756 D16 -0.01328 0.00027 0.00000 -0.00210 -0.00210 -0.01537 D17 3.12352 0.00012 0.00000 -0.00794 -0.00793 3.11559 D18 0.01437 -0.00031 0.00000 0.01213 0.01210 0.02647 D19 -3.12086 -0.00037 0.00000 0.01363 0.01360 -3.10726 D20 0.58428 0.00012 0.00000 0.00171 0.00159 0.58587 D21 -2.72188 0.00005 0.00000 -0.00127 -0.00132 -2.72320 D22 -2.93618 0.00000 0.00000 0.00582 0.00573 -2.93045 D23 0.04085 -0.00007 0.00000 0.00283 0.00281 0.04367 D24 -0.56498 -0.00027 0.00000 -0.04291 -0.04290 -0.60788 D25 1.54074 -0.00009 0.00000 -0.04457 -0.04460 1.49613 D26 -2.73468 0.00044 0.00000 -0.04292 -0.04289 -2.77757 D27 2.94213 -0.00018 0.00000 -0.04691 -0.04691 2.89521 D28 -1.23534 0.00000 0.00000 -0.04856 -0.04862 -1.28396 D29 0.77243 0.00053 0.00000 -0.04691 -0.04691 0.72552 D30 0.01103 0.00009 0.00000 0.01523 0.01523 0.02626 D31 2.98056 0.00007 0.00000 0.01741 0.01748 2.99804 D32 -2.96669 0.00015 0.00000 0.01814 0.01808 -2.94862 D33 0.00284 0.00013 0.00000 0.02032 0.02032 0.02317 D34 -0.59813 0.00027 0.00000 0.00851 0.00863 -0.58950 D35 2.96839 -0.00017 0.00000 0.00140 0.00149 2.96987 D36 2.71600 0.00031 0.00000 0.00639 0.00645 2.72245 D37 -0.00067 -0.00013 0.00000 -0.00071 -0.00069 -0.00137 D38 0.56623 -0.00057 0.00000 -0.04982 -0.04981 0.51642 D39 2.72352 -0.00012 0.00000 -0.04179 -0.04185 2.68168 D40 -1.53910 -0.00032 0.00000 -0.04956 -0.04952 -1.58863 D41 -2.98498 -0.00015 0.00000 -0.04273 -0.04269 -3.02767 D42 -0.82769 0.00031 0.00000 -0.03469 -0.03473 -0.86242 D43 1.19287 0.00011 0.00000 -0.04247 -0.04241 1.15046 D44 0.00199 0.00044 0.00000 0.06150 0.06147 0.06347 D45 -2.09039 0.00010 0.00000 0.06403 0.06405 -2.02634 D46 2.16529 -0.00042 0.00000 0.05854 0.05850 2.22380 D47 -2.16071 0.00048 0.00000 0.06384 0.06386 -2.09684 D48 2.03009 0.00013 0.00000 0.06637 0.06644 2.09654 D49 0.00259 -0.00039 0.00000 0.06088 0.06090 0.06349 D50 2.08788 0.00055 0.00000 0.06731 0.06725 2.15513 D51 -0.00450 0.00021 0.00000 0.06983 0.06983 0.06533 D52 -2.03200 -0.00031 0.00000 0.06434 0.06428 -1.96772 D53 0.63778 -0.00104 0.00000 0.05185 0.05168 0.68946 D54 -1.56006 -0.00041 0.00000 0.05247 0.05264 -1.50741 D55 2.66357 -0.00063 0.00000 0.04982 0.04982 2.71339 Item Value Threshold Converged? Maximum Force 0.007015 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.163590 0.001800 NO RMS Displacement 0.040361 0.001200 NO Predicted change in Energy=-1.679943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779599 1.080939 -0.286795 2 6 0 -0.621380 0.938647 -0.286268 3 1 0 1.505311 0.265741 -0.214047 4 1 0 -1.160948 0.000467 -0.159754 5 6 0 1.088176 2.297784 -1.091899 6 8 0 2.113720 2.870756 -1.422471 7 6 0 -1.177646 2.045624 -1.106671 8 8 0 -2.297438 2.377910 -1.460956 9 8 0 -0.116630 2.857587 -1.558088 10 6 0 -1.365161 1.584155 1.674004 11 6 0 -0.759470 2.837080 1.685182 12 6 0 0.636890 2.893852 1.713396 13 6 0 1.346548 1.694074 1.696546 14 6 0 0.789979 0.485975 2.373518 15 6 0 -0.732594 0.449533 2.402503 16 1 0 -2.440426 1.489926 1.452741 17 1 0 -1.349998 3.750033 1.514822 18 1 0 1.157107 3.855498 1.587202 19 1 0 2.439840 1.706804 1.554192 20 1 0 1.192773 -0.441878 1.886781 21 1 0 -1.079819 0.497585 3.473012 22 1 0 -1.114288 -0.524320 1.991722 23 1 0 1.175162 0.481974 3.431440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408187 0.000000 3 H 1.093846 2.231778 0.000000 4 H 2.224699 1.089642 2.679973 0.000000 5 C 1.491350 2.327849 2.252515 3.347405 0.000000 6 O 2.504612 3.536209 2.935396 4.533923 1.220375 7 C 2.331013 1.485897 3.341110 2.253796 2.279858 8 O 3.539625 2.502107 4.525145 2.938872 3.406612 9 O 2.361332 2.356827 3.339881 3.347996 1.407930 10 C 2.949230 2.193754 3.680022 2.431551 3.765415 11 C 3.056379 2.740388 3.917663 3.407542 3.378877 12 C 2.703291 3.066712 3.372856 3.887491 2.903212 13 C 2.151978 2.893953 2.390755 3.549887 2.864726 14 C 2.726051 3.044882 2.693639 3.234084 3.921822 15 C 3.149242 2.735158 3.447946 2.636344 4.352250 16 H 3.682637 2.576234 4.454845 2.540805 4.424800 17 H 3.860708 3.417411 4.825149 4.110862 3.853403 18 H 3.369355 3.896270 4.031389 4.825608 3.099807 19 H 2.556822 3.653549 2.465091 4.337611 3.029530 20 H 2.685911 3.149467 2.238723 3.150235 4.048361 21 H 4.234842 3.812727 4.508997 3.667520 5.364638 22 H 3.369764 2.751812 3.514529 2.215046 4.724811 23 H 3.786886 4.154211 3.666788 4.311141 4.874970 6 7 8 9 10 6 O 0.000000 7 C 3.407882 0.000000 8 O 4.438771 1.220601 0.000000 9 O 2.234508 1.410254 2.235050 0.000000 10 C 4.831781 2.824937 3.365585 3.691460 0.000000 11 C 4.232476 2.931845 3.531907 3.306428 1.391692 12 C 3.466298 3.459019 4.353503 3.357338 2.392711 13 C 3.420731 3.788558 4.869917 3.753305 2.714030 14 C 4.674291 4.291359 5.273969 4.680172 2.517925 15 C 5.347359 3.880706 4.592787 4.675941 1.489369 16 H 5.560015 2.907576 3.049359 4.041734 1.101831 17 H 4.625814 3.131604 3.411103 3.429349 2.171773 18 H 3.308013 3.997957 4.838224 3.537100 3.395345 19 H 3.212734 4.503464 5.655378 4.188809 3.808862 20 H 4.772089 4.557116 5.598225 4.946527 3.270033 21 H 6.308437 4.835235 5.418696 5.639975 2.120963 22 H 5.796834 4.025999 4.663022 5.003376 2.146987 23 H 5.490685 5.345574 6.291985 5.675179 3.279730 11 12 13 14 15 11 C 0.000000 12 C 1.397798 0.000000 13 C 2.396227 1.394046 0.000000 14 C 2.898670 2.501413 1.492502 0.000000 15 C 2.493121 2.885316 2.523904 1.523285 0.000000 16 H 2.166671 3.392465 3.800301 3.505890 2.213856 17 H 1.100559 2.172602 3.395784 3.996365 3.473107 18 H 2.172566 1.100597 2.172463 3.479477 3.979483 19 H 3.395624 2.164499 1.102594 2.209922 3.516347 20 H 3.821447 3.386172 2.149914 1.122528 2.183489 21 H 2.961789 3.432992 3.236460 2.169140 1.126439 22 H 3.393946 3.850713 3.326277 2.189223 1.123753 23 H 3.512655 3.009745 2.123303 1.125870 2.167787 16 17 18 19 20 16 H 0.000000 17 H 2.510174 0.000000 18 H 4.307697 2.510365 0.000000 19 H 4.886135 4.305717 2.502675 0.000000 20 H 4.137680 4.916926 4.307953 2.506516 0.000000 21 H 2.630112 3.806038 4.453728 4.187132 2.926328 22 H 2.471099 4.307330 4.950321 4.219143 2.310918 23 H 4.243076 4.553029 3.844764 2.573651 1.799940 21 22 23 21 H 0.000000 22 H 1.799916 0.000000 23 H 2.255418 2.885654 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 0.298928 -0.710525 -1.027106 2 6 0 0.271911 0.697386 -1.020114 3 1 0 -0.084344 -1.353642 -1.824603 4 1 0 -0.183195 1.324236 -1.786440 5 6 0 1.491772 -1.121925 -0.232123 6 8 0 1.991913 -2.192372 0.073353 7 6 0 1.454421 1.157579 -0.246949 8 8 0 1.927515 2.245800 0.039099 9 8 0 2.154694 0.030619 0.230960 10 6 0 -1.295214 1.335994 0.375900 11 6 0 -0.852549 0.609684 1.477411 12 6 0 -0.883832 -0.785757 1.402544 13 6 0 -1.326142 -1.373277 0.218252 14 6 0 -2.392121 -0.713528 -0.591675 15 6 0 -2.404057 0.804382 -0.464384 16 1 0 -1.104558 2.419377 0.312951 17 1 0 -0.344933 1.110549 2.315677 18 1 0 -0.419962 -1.395673 2.192571 19 1 0 -1.209689 -2.459552 0.069395 20 1 0 -2.291573 -1.013469 -1.668705 21 1 0 -3.373815 1.124472 0.010985 22 1 0 -2.376413 1.288033 -1.478355 23 1 0 -3.383187 -1.116773 -0.241298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550125 0.8526817 0.6487623 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 422.0172719915 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= 12.546683 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.405772 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.295969 Diff=-0.890D+00 RMSDP= 0.243D-02. It= 4 PL= 0.365D-02 DiagD=F ESCF= -1.435304 Diff=-0.139D+00 RMSDP= 0.297D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.395490 Diff= 0.398D-01 RMSDP= 0.134D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.395913 Diff=-0.423D-03 RMSDP= 0.145D-03. It= 7 PL= 0.825D-04 DiagD=F ESCF= -1.396217 Diff=-0.304D-03 RMSDP= 0.259D-04. It= 8 PL= 0.674D-04 DiagD=F ESCF= -1.396091 Diff= 0.126D-03 RMSDP= 0.192D-04. It= 9 PL= 0.470D-04 DiagD=F ESCF= -1.396097 Diff=-0.588D-05 RMSDP= 0.405D-04. It= 10 PL= 0.100D-04 DiagD=F ESCF= -1.396113 Diff=-0.164D-04 RMSDP= 0.437D-05. It= 11 PL= 0.896D-05 DiagD=F ESCF= -1.396104 Diff= 0.929D-05 RMSDP= 0.328D-05. 3-point extrapolation. It= 12 PL= 0.645D-05 DiagD=F ESCF= -1.396104 Diff=-0.169D-06 RMSDP= 0.810D-05. It= 13 PL= 0.250D-04 DiagD=F ESCF= -1.396104 Diff=-0.828D-07 RMSDP= 0.382D-05. It= 14 PL= 0.722D-05 DiagD=F ESCF= -1.396104 Diff= 0.163D-06 RMSDP= 0.288D-05. It= 15 PL= 0.547D-05 DiagD=F ESCF= -1.396104 Diff=-0.130D-06 RMSDP= 0.848D-05. It= 16 PL= 0.785D-06 DiagD=F ESCF= -1.396105 Diff=-0.652D-06 RMSDP= 0.979D-07. It= 17 PL= 0.468D-06 DiagD=F ESCF= -1.396104 Diff= 0.481D-06 RMSDP= 0.704D-07. Energy= -0.051306890751 NIter= 18. Dipole moment= -2.296821 -0.054764 -0.763584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002036065 -0.000376588 -0.000986052 2 6 0.002634027 0.000330288 -0.000885062 3 1 0.000266756 0.000703182 0.000631369 4 1 -0.002106782 -0.000839829 0.000493412 5 6 0.000408622 -0.000141932 0.000604619 6 8 -0.000007401 0.000049341 0.000036840 7 6 0.000012380 0.000860879 0.000617200 8 8 0.000083954 0.000018629 0.000190788 9 8 -0.000050362 -0.000103775 -0.000548745 10 6 0.000346653 0.000844585 -0.000496762 11 6 -0.001200084 -0.001536382 -0.000422235 12 6 0.001570599 -0.001527124 -0.000547626 13 6 -0.000346833 0.001641614 0.002692089 14 6 0.000056806 0.000412133 -0.000718411 15 6 -0.000376196 -0.000669111 -0.000737064 16 1 -0.000170193 0.000083138 0.000431072 17 1 0.000097689 0.000037458 0.000016479 18 1 -0.000057042 -0.000026445 -0.000268794 19 1 -0.000147961 -0.000155539 -0.000475952 20 1 -0.000649672 -0.000175900 0.000023472 21 1 -0.000093783 0.000173360 -0.000107088 22 1 0.001671896 0.000246886 0.000432129 23 1 0.000092991 0.000151133 0.000024323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692089 RMS 0.000831286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002295151 RMS 0.000514679 Search for a saddle point. Step number 43 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 40 41 42 43 Eigenvalues --- -0.21538 0.00141 0.00616 0.01032 0.01371 Eigenvalues --- 0.01416 0.01486 0.01973 0.02647 0.02997 Eigenvalues --- 0.03640 0.03863 0.04220 0.04513 0.04926 Eigenvalues --- 0.05590 0.05951 0.06045 0.07806 0.08265 Eigenvalues --- 0.09481 0.09892 0.10327 0.10798 0.11261 Eigenvalues --- 0.11431 0.11589 0.12420 0.13912 0.15176 Eigenvalues --- 0.17049 0.17559 0.19466 0.22869 0.29016 Eigenvalues --- 0.29472 0.30575 0.31274 0.32043 0.33044 Eigenvalues --- 0.33283 0.34915 0.35461 0.36069 0.36538 Eigenvalues --- 0.36891 0.38794 0.39141 0.40697 0.41572 Eigenvalues --- 0.42741 0.45167 0.48341 0.54183 0.62744 Eigenvalues --- 0.72023 0.76960 0.92770 1.12179 1.19173 Eigenvalues --- 1.21008 1.49880 5.837721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.24007 -0.02538 -0.00993 0.01455 -0.00969 R6 R7 R8 R9 R10 1 -0.15278 -0.00508 0.01057 -0.00449 -0.00290 R11 R12 R13 R14 R15 1 -0.21641 -0.04875 -0.01602 0.20414 0.00457 R16 R17 R18 R19 R20 1 -0.19956 0.00067 -0.04228 -0.00705 0.03686 R21 R22 R23 R24 A1 1 -0.00177 0.00493 0.00584 0.03247 0.01244 A2 A3 A4 A5 A6 1 0.02529 0.05862 0.08313 0.05287 -0.06097 A7 A8 A9 A10 A11 1 0.24341 0.01754 -0.01877 0.00132 0.01595 A12 A13 A14 A15 A16 1 -0.03153 0.01596 -0.02669 0.01330 0.03525 A17 A18 A19 A20 A21 1 0.01546 0.06314 0.00168 -0.06250 0.03003 A22 A23 A24 A25 A26 1 -0.05123 0.02685 0.01294 0.04687 0.02921 A27 A28 A29 A30 A31 1 0.04995 0.01918 -0.03729 0.03146 -0.04689 A32 A33 A34 A35 A36 1 -0.02406 0.03619 -0.06702 0.11519 -0.03676 A37 A38 A39 D1 D2 1 -0.04156 -0.01162 0.16373 -0.06093 -0.20070 D3 D4 D5 D6 D7 1 0.14451 0.00474 -0.04366 -0.03523 0.13280 D8 D9 D10 D11 D12 1 0.14123 -0.20051 -0.00705 0.07945 0.02751 D13 D14 D15 D16 D17 1 -0.09892 -0.15086 0.14260 0.05269 0.05955 D18 D19 D20 D21 D22 1 -0.05101 -0.09202 -0.19502 -0.18531 0.00328 D23 D24 D25 D26 D27 1 0.01299 0.19274 0.12297 0.13237 -0.00274 D28 D29 D30 D31 D32 1 -0.07250 -0.06311 -0.00493 0.03517 -0.02092 D33 D34 D35 D36 D37 1 0.01917 0.21220 -0.03638 0.17988 -0.06870 D38 D39 D40 D41 D42 1 -0.20010 -0.10753 -0.14645 0.04368 0.13625 D43 D44 D45 D46 D47 1 0.09733 0.00863 0.09568 0.15537 -0.07784 D48 D49 D50 D51 D52 1 0.00921 0.06890 -0.03926 0.04779 0.10748 D53 D54 D55 1 0.03277 -0.06757 0.00526 RFO step: Lambda0=1.269509798D-05 Lambda=-4.48143893D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04741710 RMS(Int)= 0.00122242 Iteration 2 RMS(Cart)= 0.00511395 RMS(Int)= 0.00005313 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00005288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66109 -0.00131 0.00000 0.00046 0.00049 2.66157 R2 2.06707 -0.00031 0.00000 -0.00148 -0.00148 2.06559 R3 2.81824 -0.00026 0.00000 -0.00382 -0.00380 2.81444 R4 2.05913 0.00184 0.00000 0.00319 0.00319 2.06231 R5 2.80794 0.00035 0.00000 0.00566 0.00566 2.81360 R6 4.18583 -0.00001 0.00000 0.09932 0.09932 4.28515 R7 2.30617 0.00001 0.00000 0.00026 0.00026 2.30643 R8 2.66060 0.00002 0.00000 0.00158 0.00157 2.66217 R9 2.30660 -0.00013 0.00000 -0.00012 -0.00012 2.30648 R10 2.66499 0.00001 0.00000 -0.00205 -0.00208 2.66292 R11 2.62992 -0.00122 0.00000 0.00306 0.00309 2.63300 R12 2.81450 -0.00021 0.00000 0.00319 0.00320 2.81770 R13 2.08216 0.00007 0.00000 0.00078 0.00078 2.08293 R14 2.64146 0.00101 0.00000 -0.00037 -0.00034 2.64112 R15 2.07975 -0.00002 0.00000 -0.00010 -0.00010 2.07965 R16 2.63437 -0.00178 0.00000 -0.00142 -0.00142 2.63295 R17 2.07983 -0.00002 0.00000 -0.00006 -0.00006 2.07976 R18 2.82042 -0.00073 0.00000 -0.00207 -0.00211 2.81831 R19 2.08360 -0.00009 0.00000 -0.00058 -0.00058 2.08302 R20 2.87859 -0.00049 0.00000 -0.00123 -0.00126 2.87733 R21 2.12127 -0.00010 0.00000 -0.00015 -0.00015 2.12112 R22 2.12759 0.00005 0.00000 0.00040 0.00040 2.12798 R23 2.12866 -0.00007 0.00000 -0.00043 -0.00043 2.12823 R24 2.12358 -0.00116 0.00000 -0.00186 -0.00186 2.12172 A1 2.19534 0.00024 0.00000 0.00614 0.00605 2.20138 A2 1.86346 0.00055 0.00000 0.00416 0.00411 1.86757 A3 2.10216 -0.00050 0.00000 0.00109 0.00094 2.10310 A4 2.18914 0.00016 0.00000 0.00724 0.00705 2.19620 A5 1.87231 -0.00025 0.00000 -0.00474 -0.00479 1.86752 A6 2.11784 0.00036 0.00000 -0.01257 -0.01259 2.10525 A7 1.88213 -0.00147 0.00000 -0.05220 -0.05220 1.82993 A8 2.35068 0.00007 0.00000 0.00141 0.00140 2.35208 A9 1.90299 -0.00010 0.00000 -0.00052 -0.00051 1.90248 A10 2.02945 0.00003 0.00000 -0.00087 -0.00088 2.02857 A11 2.35535 -0.00012 0.00000 -0.00286 -0.00285 2.35250 A12 1.90076 0.00013 0.00000 0.00191 0.00189 1.90266 A13 2.02703 -0.00001 0.00000 0.00093 0.00094 2.02797 A14 1.88483 -0.00032 0.00000 -0.00033 -0.00038 1.88446 A15 2.09102 -0.00030 0.00000 -0.00067 -0.00085 2.09017 A16 2.09825 0.00020 0.00000 -0.00382 -0.00394 2.09430 A17 2.03483 0.00012 0.00000 -0.00522 -0.00532 2.02950 A18 2.06179 0.00020 0.00000 -0.00031 -0.00034 2.06145 A19 2.10837 -0.00003 0.00000 -0.00036 -0.00035 2.10802 A20 2.10070 -0.00015 0.00000 0.00018 0.00020 2.10090 A21 2.06388 -0.00001 0.00000 -0.00093 -0.00099 2.06289 A22 2.10059 -0.00004 0.00000 -0.00053 -0.00050 2.10009 A23 2.10596 0.00005 0.00000 0.00111 0.00113 2.10709 A24 2.09593 0.00013 0.00000 -0.00184 -0.00199 2.09393 A25 2.09024 0.00009 0.00000 0.00311 0.00315 2.09338 A26 2.02380 0.00003 0.00000 0.00322 0.00327 2.02708 A27 1.98311 0.00021 0.00000 -0.00086 -0.00106 1.98205 A28 1.91620 0.00033 0.00000 0.00274 0.00280 1.91901 A29 1.87707 -0.00017 0.00000 -0.00214 -0.00208 1.87498 A30 1.92531 -0.00051 0.00000 -0.00404 -0.00399 1.92132 A31 1.90075 -0.00002 0.00000 0.00204 0.00209 1.90284 A32 1.85640 0.00016 0.00000 0.00256 0.00254 1.85894 A33 1.97903 0.00013 0.00000 0.00118 0.00107 1.98010 A34 1.87699 0.00026 0.00000 -0.00157 -0.00153 1.87545 A35 1.91467 -0.00045 0.00000 0.00492 0.00496 1.91963 A36 1.90199 -0.00037 0.00000 0.00182 0.00185 1.90383 A37 1.93187 0.00015 0.00000 -0.00621 -0.00617 1.92570 A38 1.85424 0.00030 0.00000 -0.00012 -0.00014 1.85410 A39 1.72834 -0.00230 0.00000 -0.00021 -0.00021 1.72813 D1 0.06036 0.00004 0.00000 -0.06035 -0.06046 -0.00010 D2 -2.60726 -0.00061 0.00000 -0.03483 -0.03483 -2.64209 D3 2.68543 0.00047 0.00000 -0.03808 -0.03817 2.64726 D4 0.01780 -0.00019 0.00000 -0.01256 -0.01254 0.00526 D5 -3.13031 -0.00021 0.00000 0.00326 0.00329 -3.12702 D6 -0.00213 -0.00005 0.00000 0.00496 0.00497 0.00285 D7 -0.47203 0.00043 0.00000 0.02583 0.02581 -0.44622 D8 2.65615 0.00059 0.00000 0.02753 0.02749 2.68365 D9 1.34424 -0.00038 0.00000 -0.05106 -0.05106 1.29319 D10 -2.33288 0.00020 0.00000 -0.07692 -0.07693 -2.40981 D11 3.10369 0.00028 0.00000 0.01386 0.01391 3.11760 D12 -0.02793 0.00036 0.00000 0.01619 0.01619 -0.01174 D13 0.41264 -0.00028 0.00000 0.03174 0.03163 0.44427 D14 -2.71897 -0.00021 0.00000 0.03407 0.03390 -2.68507 D15 0.20756 0.00035 0.00000 0.09683 0.09683 0.30438 D16 -0.01537 0.00027 0.00000 0.00514 0.00516 -0.01022 D17 3.11559 0.00040 0.00000 0.00650 0.00651 3.12210 D18 0.02647 -0.00039 0.00000 -0.01294 -0.01297 0.01351 D19 -3.10726 -0.00033 0.00000 -0.01107 -0.01114 -3.11840 D20 0.58587 -0.00036 0.00000 0.00896 0.00893 0.59481 D21 -2.72320 -0.00025 0.00000 0.00572 0.00570 -2.71750 D22 -2.93045 -0.00028 0.00000 -0.02173 -0.02175 -2.95219 D23 0.04367 -0.00017 0.00000 -0.02498 -0.02498 0.01869 D24 -0.60788 0.00030 0.00000 0.02063 0.02066 -0.58721 D25 1.49613 0.00009 0.00000 0.02258 0.02259 1.51872 D26 -2.77757 0.00036 0.00000 0.02413 0.02416 -2.75341 D27 2.89521 0.00021 0.00000 0.05000 0.04999 2.94520 D28 -1.28396 0.00000 0.00000 0.05194 0.05192 -1.23205 D29 0.72552 0.00026 0.00000 0.05350 0.05349 0.77901 D30 0.02626 -0.00011 0.00000 -0.01877 -0.01877 0.00749 D31 2.99804 -0.00009 0.00000 -0.02101 -0.02099 2.97705 D32 -2.94862 -0.00024 0.00000 -0.01548 -0.01550 -2.96412 D33 0.02317 -0.00021 0.00000 -0.01772 -0.01772 0.00545 D34 -0.58950 0.00046 0.00000 -0.00210 -0.00206 -0.59156 D35 2.96987 -0.00024 0.00000 -0.01507 -0.01504 2.95483 D36 2.72245 0.00044 0.00000 0.00032 0.00033 2.72278 D37 -0.00137 -0.00025 0.00000 -0.01266 -0.01265 -0.01401 D38 0.51642 -0.00045 0.00000 0.03128 0.03128 0.54770 D39 2.68168 -0.00070 0.00000 0.02745 0.02743 2.70911 D40 -1.58863 -0.00044 0.00000 0.03074 0.03075 -1.55788 D41 -3.02767 0.00024 0.00000 0.04381 0.04382 -2.98386 D42 -0.86242 -0.00002 0.00000 0.03998 0.03997 -0.82245 D43 1.15046 0.00024 0.00000 0.04326 0.04329 1.19375 D44 0.06347 0.00022 0.00000 -0.03684 -0.03683 0.02663 D45 -2.02634 0.00007 0.00000 -0.03688 -0.03686 -2.06320 D46 2.22380 -0.00016 0.00000 -0.03427 -0.03427 2.18953 D47 -2.09684 0.00002 0.00000 -0.03668 -0.03667 -2.13351 D48 2.09654 -0.00013 0.00000 -0.03672 -0.03670 2.05984 D49 0.06349 -0.00036 0.00000 -0.03411 -0.03410 0.02939 D50 2.15513 0.00013 0.00000 -0.03868 -0.03869 2.11645 D51 0.06533 -0.00002 0.00000 -0.03872 -0.03872 0.02661 D52 -1.96772 -0.00025 0.00000 -0.03610 -0.03612 -2.00384 D53 0.68946 -0.00116 0.00000 -0.06974 -0.06979 0.61966 D54 -1.50741 -0.00111 0.00000 -0.07039 -0.07033 -1.57775 D55 2.71339 -0.00092 0.00000 -0.06919 -0.06919 2.64420 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.200541 0.001800 NO RMS Displacement 0.047217 0.001200 NO Predicted change in Energy=-2.375542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751363 1.057116 -0.285812 2 6 0 -0.653752 0.960532 -0.291727 3 1 0 1.454177 0.225133 -0.192848 4 1 0 -1.231154 0.038622 -0.204040 5 6 0 1.108429 2.262592 -1.084221 6 8 0 2.155438 2.798846 -1.409564 7 6 0 -1.165162 2.101742 -1.099752 8 8 0 -2.272100 2.484032 -1.443634 9 8 0 -0.073661 2.870195 -1.551218 10 6 0 -1.364293 1.552601 1.669698 11 6 0 -0.779009 2.817006 1.678569 12 6 0 0.616261 2.896755 1.692856 13 6 0 1.343627 1.708399 1.688231 14 6 0 0.811031 0.506077 2.391794 15 6 0 -0.709613 0.428903 2.399059 16 1 0 -2.444713 1.446841 1.478795 17 1 0 -1.386303 3.719887 1.513913 18 1 0 1.119109 3.864432 1.544587 19 1 0 2.433022 1.730784 1.521624 20 1 0 1.242089 -0.425591 1.937836 21 1 0 -1.074715 0.459157 3.464019 22 1 0 -1.052431 -0.553647 1.977542 23 1 0 1.181668 0.545333 3.454406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408444 0.000000 3 H 1.093062 2.234716 0.000000 4 H 2.230335 1.091330 2.691824 0.000000 5 C 1.489337 2.329955 2.250628 3.345805 0.000000 6 O 2.503570 3.538433 2.931921 4.532232 1.220510 7 C 2.329552 1.488893 3.347398 2.250137 2.279327 8 O 3.538075 2.503396 4.533457 2.932608 3.406786 9 O 2.359909 2.360008 3.343024 3.342527 1.408760 10 C 2.923274 2.168548 3.629742 2.412623 3.768622 11 C 3.049270 2.710028 3.899632 3.386454 3.391579 12 C 2.705115 3.049665 3.375729 3.896162 2.890769 13 C 2.161433 2.910166 2.398074 3.605322 2.837066 14 C 2.734369 3.090858 2.678234 3.335774 3.905953 15 C 3.120518 2.743369 3.382527 2.683365 4.336004 16 H 3.671597 2.564914 4.414556 2.507536 4.456379 17 H 3.859919 3.378018 4.816084 4.065359 3.885576 18 H 3.371442 3.866228 4.046659 4.818533 3.078415 19 H 2.559029 3.661927 2.482849 4.389478 2.971160 20 H 2.717322 3.238287 2.237909 3.304551 4.046853 21 H 4.213473 3.812376 4.452274 3.695400 5.357703 22 H 3.312250 2.757039 3.405903 2.267603 4.687740 23 H 3.799515 4.192215 3.671410 4.411654 4.853192 6 7 8 9 10 6 O 0.000000 7 C 3.407099 0.000000 8 O 4.438847 1.220538 0.000000 9 O 2.234734 1.409155 2.234688 0.000000 10 C 4.839782 2.830382 3.374095 3.711615 0.000000 11 C 4.260033 2.894786 3.476830 3.306338 1.393326 12 C 3.464630 3.406490 4.283753 3.316732 2.393717 13 C 3.382964 3.771153 4.845995 3.721895 2.712462 14 C 4.638377 4.317682 5.303632 4.681781 2.519657 15 C 5.322664 3.904816 4.629385 4.687113 1.491063 16 H 5.597492 2.952126 3.105825 4.102292 1.102241 17 H 4.683905 3.081970 3.325516 3.440935 2.172990 18 H 3.307032 3.913758 4.726021 3.463411 3.395218 19 H 3.132039 4.467231 5.612336 4.126024 3.804377 20 H 4.736696 4.627009 5.678888 4.976635 3.283043 21 H 6.297607 4.851213 5.442326 5.654009 2.121099 22 H 5.744747 4.066145 4.734927 5.013266 2.151350 23 H 5.448372 5.354472 6.299037 5.660133 3.268285 11 12 13 14 15 11 C 0.000000 12 C 1.397621 0.000000 13 C 2.394721 1.393295 0.000000 14 C 2.894359 2.498357 1.491387 0.000000 15 C 2.495387 2.889110 2.521543 1.522619 0.000000 16 H 2.166063 3.393764 3.803130 3.509768 2.212161 17 H 1.100505 2.172518 3.395437 3.990931 3.474474 18 H 2.172074 1.100563 2.172446 3.477243 3.984621 19 H 3.394357 2.165508 1.102289 2.210873 3.512968 20 H 3.829686 3.389639 2.150936 1.122450 2.179914 21 H 2.972327 3.455185 3.249986 2.169772 1.126213 22 H 3.394915 3.843287 3.307816 2.183372 1.122767 23 H 3.486883 2.991977 2.120926 1.126080 2.168930 16 17 18 19 20 16 H 0.000000 17 H 2.507629 0.000000 18 H 4.306960 2.509766 0.000000 19 H 4.886180 4.306255 2.505863 0.000000 20 H 4.160436 4.926778 4.309765 2.498301 0.000000 21 H 2.606440 3.812134 4.482520 4.206443 2.911975 22 H 2.487801 4.311556 4.941909 4.192239 2.298433 23 H 4.226866 4.520817 3.829849 2.589755 1.801757 21 22 23 21 H 0.000000 22 H 1.798856 0.000000 23 H 2.258049 2.894837 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 0.285383 -0.705914 -1.028094 2 6 0 0.277066 0.702505 -1.026656 3 1 0 -0.126164 -1.352049 -1.807788 4 1 0 -0.142890 1.339722 -1.806778 5 6 0 1.473976 -1.135242 -0.240028 6 8 0 1.960771 -2.212638 0.063107 7 6 0 1.464311 1.144061 -0.244172 8 8 0 1.944897 2.226166 0.052134 9 8 0 2.154830 0.007918 0.222818 10 6 0 -1.303881 1.351842 0.308099 11 6 0 -0.844131 0.682744 1.440484 12 6 0 -0.849763 -0.714804 1.427311 13 6 0 -1.305912 -1.360474 0.280005 14 6 0 -2.402669 -0.755281 -0.529379 15 6 0 -2.413995 0.766960 -0.497400 16 1 0 -1.149632 2.438794 0.209716 17 1 0 -0.340981 1.229531 2.252256 18 1 0 -0.355234 -1.280111 2.231742 19 1 0 -1.160788 -2.447176 0.165733 20 1 0 -2.341108 -1.118085 -1.589793 21 1 0 -3.382662 1.118475 -0.043001 22 1 0 -2.389193 1.179336 -1.541400 23 1 0 -3.377635 -1.138382 -0.116182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586962 0.8559252 0.6496327 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 422.3793985255 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= 12.555559 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.410929 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.302678 Diff=-0.892D+00 RMSDP= 0.243D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= -1.442081 Diff=-0.139D+00 RMSDP= 0.285D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.402108 Diff= 0.400D-01 RMSDP= 0.119D-03. It= 6 PL= 0.725D-03 DiagD=F ESCF= -1.402471 Diff=-0.363D-03 RMSDP= 0.112D-03. It= 7 PL= 0.927D-04 DiagD=F ESCF= -1.402680 Diff=-0.209D-03 RMSDP= 0.810D-05. It= 8 PL= 0.566D-04 DiagD=F ESCF= -1.402581 Diff= 0.989D-04 RMSDP= 0.482D-05. It= 9 PL= 0.368D-04 DiagD=F ESCF= -1.402581 Diff=-0.417D-06 RMSDP= 0.866D-05. It= 10 PL= 0.687D-05 DiagD=F ESCF= -1.402582 Diff=-0.797D-06 RMSDP= 0.693D-06. It= 11 PL= 0.380D-05 DiagD=F ESCF= -1.402581 Diff= 0.490D-06 RMSDP= 0.420D-06. It= 12 PL= 0.239D-05 DiagD=F ESCF= -1.402581 Diff=-0.309D-08 RMSDP= 0.756D-06. It= 13 PL= 0.563D-06 DiagD=F ESCF= -1.402581 Diff=-0.592D-08 RMSDP= 0.864D-07. Energy= -0.051544924168 NIter= 14. Dipole moment= -2.305686 -0.012536 -0.759832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021731 0.000003256 0.000667750 2 6 0.000711717 0.000362227 -0.000191538 3 1 -0.000015130 0.000085308 0.000072574 4 1 -0.000957747 -0.000565632 0.000756980 5 6 0.000025966 -0.000085159 0.000053263 6 8 0.000006083 0.000038234 0.000023576 7 6 -0.000071833 0.000028778 0.000125236 8 8 -0.000008079 0.000061137 0.000103783 9 8 -0.000037510 0.000036647 -0.000109151 10 6 0.000026364 0.000115864 0.000331765 11 6 0.000311509 -0.000585856 -0.000179167 12 6 -0.000256017 -0.000195641 -0.000290914 13 6 -0.000028441 0.000099006 0.000668386 14 6 0.000170062 0.000260294 -0.000619834 15 6 -0.000638959 0.000099674 -0.001032428 16 1 0.000028770 -0.000049617 -0.000133644 17 1 0.000020389 0.000019264 0.000031728 18 1 0.000017102 0.000019039 0.000012609 19 1 0.000061154 0.000010412 -0.000091894 20 1 -0.000206460 -0.000065074 0.000086426 21 1 0.000003057 0.000196222 0.000008696 22 1 0.000764339 0.000198753 -0.000248086 23 1 0.000051933 -0.000087139 -0.000046116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032428 RMS 0.000319455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003532199 RMS 0.000485989 Search for a saddle point. Step number 44 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 20 21 23 24 25 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.20376 0.00114 0.00604 0.01180 0.01348 Eigenvalues --- 0.01403 0.01459 0.02038 0.02599 0.02999 Eigenvalues --- 0.03559 0.03673 0.04248 0.04381 0.04954 Eigenvalues --- 0.05560 0.05962 0.06028 0.07812 0.08297 Eigenvalues --- 0.09390 0.09915 0.10333 0.10843 0.11250 Eigenvalues --- 0.11353 0.11580 0.12381 0.13848 0.15223 Eigenvalues --- 0.17041 0.17545 0.19461 0.22883 0.29020 Eigenvalues --- 0.29471 0.30552 0.31241 0.32038 0.33027 Eigenvalues --- 0.33261 0.34789 0.35441 0.35968 0.36538 Eigenvalues --- 0.36872 0.38621 0.39157 0.40402 0.41562 Eigenvalues --- 0.42650 0.45132 0.48315 0.54181 0.62576 Eigenvalues --- 0.71846 0.76929 0.92749 1.11695 1.19173 Eigenvalues --- 1.20988 1.49843 5.767701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23886 0.02638 0.00721 -0.01307 0.01389 R6 R7 R8 R9 R10 1 0.15196 0.00494 -0.01110 0.00460 0.00145 R11 R12 R13 R14 R15 1 0.21822 0.05369 0.01590 -0.20279 -0.00479 R16 R17 R18 R19 R20 1 0.19746 -0.00079 0.04305 0.00578 -0.04090 R21 R22 R23 R24 A1 1 0.00291 -0.00448 -0.00758 -0.02809 -0.00941 A2 A3 A4 A5 A6 1 -0.01860 -0.06751 -0.07810 -0.06039 0.05813 A7 A8 A9 A10 A11 1 -0.23601 -0.01684 0.01661 0.00002 -0.01951 A12 A13 A14 A15 A16 1 0.03597 -0.01701 0.02569 -0.01376 -0.04008 A17 A18 A19 A20 A21 1 -0.02100 -0.06576 -0.00062 0.06289 -0.02964 A22 A23 A24 A25 A26 1 0.05023 -0.02563 -0.01223 -0.04225 -0.02860 A27 A28 A29 A30 A31 1 -0.05022 -0.02716 0.03868 -0.02501 0.04971 A32 A33 A34 A35 A36 1 0.02125 -0.03723 0.07202 -0.12490 0.03985 A37 A38 A39 D1 D2 1 0.04130 0.01508 -0.15819 0.06810 0.21147 D3 D4 D5 D6 D7 1 -0.14866 -0.00529 0.06128 0.03823 -0.12209 D8 D9 D10 D11 D12 1 -0.14514 0.18369 -0.01477 -0.08892 -0.02941 D13 D14 D15 D16 D17 1 0.08987 0.14938 -0.12555 -0.05683 -0.07523 D18 D19 D20 D21 D22 1 0.05404 0.10121 0.19749 0.18051 -0.01651 D23 D24 D25 D26 D27 1 -0.03349 -0.20186 -0.12527 -0.13260 0.00885 D28 D29 D30 D31 D32 1 0.08544 0.07810 0.00743 -0.02804 0.03072 D33 D34 D35 D36 D37 1 -0.00475 -0.21063 0.02924 -0.18279 0.05707 D38 D39 D40 D41 D42 1 0.19235 0.10202 0.13440 -0.04198 -0.13231 D43 D44 D45 D46 D47 1 -0.09993 0.00467 -0.09033 -0.15537 0.09631 D48 D49 D50 D51 D52 1 0.00132 -0.06373 0.05601 -0.03898 -0.10403 D53 D54 D55 1 -0.04531 0.06294 -0.01496 RFO step: Lambda0=1.405762503D-06 Lambda=-1.92691944D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430068 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00005177 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66157 -0.00003 0.00000 0.00049 0.00049 2.66206 R2 2.06559 -0.00007 0.00000 -0.00020 -0.00020 2.06539 R3 2.81444 0.00000 0.00000 -0.00028 -0.00028 2.81416 R4 2.06231 0.00072 0.00000 0.00244 0.00244 2.06475 R5 2.81360 -0.00004 0.00000 0.00052 0.00052 2.81413 R6 4.28515 -0.00143 0.00000 0.00605 0.00605 4.29120 R7 2.30643 0.00002 0.00000 0.00003 0.00003 2.30646 R8 2.66217 0.00012 0.00000 0.00030 0.00030 2.66247 R9 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R10 2.66292 0.00003 0.00000 -0.00015 -0.00015 2.66276 R11 2.63300 -0.00035 0.00000 0.00001 0.00001 2.63302 R12 2.81770 -0.00037 0.00000 -0.00064 -0.00064 2.81706 R13 2.08293 0.00000 0.00000 0.00015 0.00015 2.08308 R14 2.64112 -0.00019 0.00000 -0.00086 -0.00086 2.64026 R15 2.07965 0.00000 0.00000 0.00010 0.00010 2.07975 R16 2.63295 -0.00024 0.00000 -0.00021 -0.00021 2.63273 R17 2.07976 0.00002 0.00000 0.00014 0.00014 2.07990 R18 2.81831 -0.00031 0.00000 -0.00118 -0.00118 2.81714 R19 2.08302 0.00007 0.00000 0.00016 0.00016 2.08318 R20 2.87733 0.00001 0.00000 0.00051 0.00051 2.87784 R21 2.12112 -0.00006 0.00000 -0.00013 -0.00013 2.12100 R22 2.12798 -0.00003 0.00000 -0.00028 -0.00028 2.12770 R23 2.12823 0.00001 0.00000 0.00021 0.00021 2.12844 R24 2.12172 -0.00075 0.00000 -0.00086 -0.00086 2.12086 A1 2.20138 0.00004 0.00000 0.00097 0.00097 2.20235 A2 1.86757 -0.00009 0.00000 0.00029 0.00029 1.86786 A3 2.10310 0.00006 0.00000 -0.00112 -0.00112 2.10198 A4 2.19620 0.00002 0.00000 -0.00026 -0.00027 2.19593 A5 1.86752 0.00014 0.00000 -0.00055 -0.00055 1.86697 A6 2.10525 0.00004 0.00000 -0.00008 -0.00008 2.10517 A7 1.82993 -0.00305 0.00000 -0.00572 -0.00572 1.82421 A8 2.35208 0.00000 0.00000 0.00005 0.00005 2.35214 A9 1.90248 0.00004 0.00000 0.00007 0.00007 1.90255 A10 2.02857 -0.00003 0.00000 -0.00013 -0.00013 2.02844 A11 2.35250 0.00002 0.00000 -0.00049 -0.00049 2.35201 A12 1.90266 -0.00006 0.00000 0.00037 0.00037 1.90302 A13 2.02797 0.00004 0.00000 0.00012 0.00012 2.02809 A14 1.88446 -0.00002 0.00000 -0.00018 -0.00018 1.88428 A15 2.09017 -0.00013 0.00000 -0.00051 -0.00052 2.08966 A16 2.09430 0.00012 0.00000 -0.00010 -0.00010 2.09421 A17 2.02950 0.00006 0.00000 -0.00025 -0.00025 2.02926 A18 2.06145 0.00019 0.00000 0.00061 0.00061 2.06206 A19 2.10802 -0.00006 0.00000 -0.00022 -0.00022 2.10781 A20 2.10090 -0.00013 0.00000 -0.00041 -0.00041 2.10049 A21 2.06289 -0.00002 0.00000 0.00030 0.00030 2.06318 A22 2.10009 0.00002 0.00000 0.00036 0.00036 2.10045 A23 2.10709 0.00000 0.00000 -0.00049 -0.00049 2.10660 A24 2.09393 -0.00007 0.00000 0.00075 0.00075 2.09468 A25 2.09338 0.00005 0.00000 -0.00017 -0.00017 2.09321 A26 2.02708 0.00007 0.00000 0.00086 0.00086 2.02794 A27 1.98205 0.00005 0.00000 -0.00059 -0.00059 1.98147 A28 1.91901 0.00013 0.00000 0.00223 0.00223 1.92123 A29 1.87498 -0.00001 0.00000 0.00039 0.00039 1.87537 A30 1.92132 -0.00014 0.00000 -0.00397 -0.00397 1.91736 A31 1.90284 -0.00002 0.00000 0.00129 0.00129 1.90413 A32 1.85894 -0.00001 0.00000 0.00086 0.00086 1.85980 A33 1.98010 0.00003 0.00000 0.00114 0.00114 1.98123 A34 1.87545 0.00003 0.00000 -0.00149 -0.00149 1.87396 A35 1.91963 -0.00006 0.00000 0.00223 0.00224 1.92187 A36 1.90383 0.00002 0.00000 0.00007 0.00007 1.90390 A37 1.92570 -0.00027 0.00000 -0.00249 -0.00250 1.92321 A38 1.85410 0.00028 0.00000 0.00053 0.00053 1.85463 A39 1.72813 -0.00353 0.00000 -0.00006 -0.00006 1.72807 D1 -0.00010 0.00022 0.00000 -0.00421 -0.00421 -0.00431 D2 -2.64209 -0.00021 0.00000 -0.00237 -0.00237 -2.64446 D3 2.64726 0.00025 0.00000 -0.00430 -0.00430 2.64296 D4 0.00526 -0.00018 0.00000 -0.00246 -0.00246 0.00280 D5 -3.12702 0.00000 0.00000 0.00303 0.00303 -3.12400 D6 0.00285 0.00011 0.00000 0.00269 0.00269 0.00554 D7 -0.44622 0.00002 0.00000 0.00362 0.00362 -0.44260 D8 2.68365 0.00014 0.00000 0.00329 0.00329 2.68694 D9 1.29319 -0.00080 0.00000 -0.00447 -0.00447 1.28872 D10 -2.40981 -0.00029 0.00000 -0.00667 -0.00667 -2.41648 D11 3.11760 0.00024 0.00000 0.00103 0.00103 3.11863 D12 -0.01174 0.00020 0.00000 0.00146 0.00146 -0.01028 D13 0.44427 -0.00016 0.00000 0.00281 0.00281 0.44708 D14 -2.68507 -0.00020 0.00000 0.00324 0.00324 -2.68183 D15 0.30438 -0.00061 0.00000 0.00935 0.00935 0.31373 D16 -0.01022 0.00001 0.00000 -0.00177 -0.00177 -0.01198 D17 3.12210 0.00010 0.00000 -0.00203 -0.00203 3.12007 D18 0.01351 -0.00012 0.00000 0.00023 0.00023 0.01374 D19 -3.11840 -0.00016 0.00000 0.00058 0.00058 -3.11782 D20 0.59481 -0.00004 0.00000 -0.00072 -0.00072 0.59408 D21 -2.71750 -0.00003 0.00000 -0.00085 -0.00085 -2.71835 D22 -2.95219 0.00010 0.00000 -0.00317 -0.00317 -2.95536 D23 0.01869 0.00011 0.00000 -0.00330 -0.00330 0.01539 D24 -0.58721 -0.00001 0.00000 0.00268 0.00268 -0.58453 D25 1.51872 0.00006 0.00000 0.00243 0.00243 1.52116 D26 -2.75341 0.00037 0.00000 0.00340 0.00340 -2.75001 D27 2.94520 -0.00016 0.00000 0.00500 0.00500 2.95021 D28 -1.23205 -0.00009 0.00000 0.00476 0.00476 -1.22729 D29 0.77901 0.00022 0.00000 0.00573 0.00572 0.78473 D30 0.00749 0.00001 0.00000 -0.00226 -0.00226 0.00523 D31 2.97705 0.00002 0.00000 -0.00124 -0.00124 2.97581 D32 -2.96412 0.00000 0.00000 -0.00215 -0.00215 -2.96627 D33 0.00545 0.00000 0.00000 -0.00113 -0.00113 0.00432 D34 -0.59156 0.00009 0.00000 0.00245 0.00245 -0.58911 D35 2.95483 -0.00008 0.00000 -0.00180 -0.00180 2.95303 D36 2.72278 0.00008 0.00000 0.00134 0.00134 2.72412 D37 -0.01401 -0.00009 0.00000 -0.00291 -0.00291 -0.01692 D38 0.54770 -0.00016 0.00000 -0.00046 -0.00047 0.54724 D39 2.70911 -0.00021 0.00000 -0.00439 -0.00439 2.70472 D40 -1.55788 -0.00016 0.00000 -0.00199 -0.00199 -1.55987 D41 -2.98386 0.00000 0.00000 0.00340 0.00340 -2.98046 D42 -0.82245 -0.00005 0.00000 -0.00053 -0.00053 -0.82298 D43 1.19375 0.00000 0.00000 0.00187 0.00187 1.19562 D44 0.02663 0.00013 0.00000 -0.00170 -0.00170 0.02493 D45 -2.06320 0.00007 0.00000 -0.00059 -0.00059 -2.06379 D46 2.18953 -0.00013 0.00000 0.00015 0.00015 2.18968 D47 -2.13351 0.00003 0.00000 -0.00115 -0.00115 -2.13466 D48 2.05984 -0.00004 0.00000 -0.00004 -0.00004 2.05980 D49 0.02939 -0.00023 0.00000 0.00071 0.00070 0.03009 D50 2.11645 0.00014 0.00000 -0.00068 -0.00068 2.11576 D51 0.02661 0.00007 0.00000 0.00043 0.00043 0.02704 D52 -2.00384 -0.00012 0.00000 0.00117 0.00117 -2.00267 D53 0.61966 -0.00029 0.00000 -0.00636 -0.00636 0.61331 D54 -1.57775 -0.00009 0.00000 -0.00764 -0.00764 -1.58538 D55 2.64420 -0.00013 0.00000 -0.00670 -0.00670 2.63750 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.017833 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-8.939451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749125 1.054497 -0.284877 2 6 0 -0.656521 0.961991 -0.291514 3 1 0 1.450201 0.221288 -0.191029 4 1 0 -1.237058 0.040213 -0.207121 5 6 0 1.110540 2.258120 -1.083849 6 8 0 2.159519 2.789409 -1.411041 7 6 0 -1.163608 2.106511 -1.098092 8 8 0 -2.269309 2.493147 -1.441076 9 8 0 -0.069496 2.871250 -1.549291 10 6 0 -1.364793 1.550373 1.669233 11 6 0 -0.781147 2.815542 1.678081 12 6 0 0.613518 2.897930 1.691821 13 6 0 1.343423 1.711259 1.689500 14 6 0 0.813297 0.508277 2.392479 15 6 0 -0.707462 0.427919 2.397431 16 1 0 -2.445777 1.443569 1.481692 17 1 0 -1.389884 3.717556 1.513665 18 1 0 1.114861 3.866289 1.542371 19 1 0 2.432541 1.735715 1.520835 20 1 0 1.242843 -0.423910 1.938321 21 1 0 -1.074336 0.457094 3.461929 22 1 0 -1.044771 -0.555881 1.975597 23 1 0 1.183599 0.547590 3.455047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408702 0.000000 3 H 1.092955 2.235401 0.000000 4 H 2.231533 1.092621 2.693401 0.000000 5 C 1.489190 2.330290 2.249707 3.346488 0.000000 6 O 2.503473 3.538767 2.930325 4.532575 1.220524 7 C 2.329507 1.489171 3.347959 2.251402 2.279241 8 O 3.538002 2.503401 4.534172 2.933440 3.406792 9 O 2.359973 2.360480 3.343150 3.343560 1.408917 10 C 2.921145 2.166188 3.626462 2.411970 3.769303 11 C 3.048969 2.707487 3.899056 3.385895 3.393738 12 C 2.706283 3.048685 3.377806 3.898353 2.891493 13 C 2.163952 2.913005 2.401625 3.612263 2.836328 14 C 2.733260 3.093549 2.676289 3.343794 3.903225 15 C 3.115930 2.741944 3.376141 2.685978 4.332907 16 H 3.671450 2.564686 4.412552 2.506491 4.460145 17 H 3.860310 3.374852 4.816217 4.062919 3.889621 18 H 3.373243 3.864695 4.050081 4.819865 3.079490 19 H 2.560965 3.664091 2.487761 4.396193 2.967317 20 H 2.715152 3.240443 2.234593 3.311833 4.042809 21 H 4.209567 3.810227 4.446683 3.696240 5.355509 22 H 3.304712 2.755806 3.394575 2.270805 4.682326 23 H 3.799046 4.194579 3.670343 4.419104 4.851065 6 7 8 9 10 6 O 0.000000 7 C 3.406972 0.000000 8 O 4.438828 1.220533 0.000000 9 O 2.234797 1.409073 2.234693 0.000000 10 C 4.841908 2.829815 3.373573 3.712332 0.000000 11 C 4.265076 2.890698 3.470980 3.305371 1.393332 12 C 3.468378 3.401196 4.276633 3.312404 2.393770 13 C 3.382569 3.769894 4.843933 3.719097 2.713066 14 C 4.634937 4.318170 5.304556 4.679798 2.520540 15 C 5.319837 3.904411 4.630191 4.685454 1.490724 16 H 5.602494 2.956136 3.110519 4.107535 1.102319 17 H 4.691867 3.077002 3.317086 3.441127 2.172905 18 H 3.312645 3.906441 4.715833 3.457047 3.395327 19 H 3.127412 4.464141 5.608388 4.120109 3.804749 20 H 4.731167 4.627509 5.680207 4.974309 3.281762 21 H 6.296296 4.849983 5.441776 5.652448 2.119760 22 H 5.738271 4.068172 4.740223 5.012107 2.152343 23 H 5.445823 5.354502 6.299190 5.658007 3.269404 11 12 13 14 15 11 C 0.000000 12 C 1.397165 0.000000 13 C 2.394446 1.393182 0.000000 14 C 2.894148 2.498255 1.490765 0.000000 15 C 2.494722 2.888569 2.520765 1.522889 0.000000 16 H 2.166073 3.393908 3.804324 3.510822 2.211756 17 H 1.100555 2.171899 3.395160 3.990713 3.473968 18 H 2.171942 1.100635 2.172105 3.477049 3.984266 19 H 3.393898 2.165369 1.102372 2.210954 3.512602 20 H 3.828617 3.389902 2.151970 1.122382 2.177173 21 H 2.971590 3.455404 3.249614 2.170139 1.126323 22 H 3.394777 3.841779 3.305336 2.181431 1.122312 23 H 3.487326 2.993002 2.120572 1.125931 2.170019 16 17 18 19 20 16 H 0.000000 17 H 2.507379 0.000000 18 H 4.307133 2.509321 0.000000 19 H 4.887215 4.305656 2.505212 0.000000 20 H 4.159556 4.925782 4.310332 2.500732 0.000000 21 H 2.602945 3.811288 4.483291 4.207244 2.909788 22 H 2.490896 4.312163 4.940373 4.189263 2.291720 23 H 4.227207 4.521113 3.831034 2.590883 1.802160 21 22 23 21 H 0.000000 22 H 1.798938 0.000000 23 H 2.259758 2.893450 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 0.284189 -0.706364 -1.027637 2 6 0 0.277003 0.702320 -1.027824 3 1 0 -0.128247 -1.353863 -1.805578 4 1 0 -0.140431 1.339505 -1.811127 5 6 0 1.473002 -1.136106 -0.240406 6 8 0 1.960486 -2.213642 0.061178 7 6 0 1.463886 1.143114 -0.243833 8 8 0 1.944477 2.225148 0.052703 9 8 0 2.153670 0.006849 0.223699 10 6 0 -1.305017 1.353295 0.301016 11 6 0 -0.844222 0.690287 1.436561 12 6 0 -0.847264 -0.706863 1.430774 13 6 0 -1.304647 -1.359741 0.288186 14 6 0 -2.401756 -0.760778 -0.524201 15 6 0 -2.413311 0.761899 -0.501600 16 1 0 -1.155122 2.440596 0.198971 17 1 0 -0.341883 1.241922 2.245620 18 1 0 -0.350788 -1.267370 2.237459 19 1 0 -1.156012 -2.446578 0.179020 20 1 0 -2.340083 -1.125869 -1.583751 21 1 0 -3.382123 1.116169 -0.049383 22 1 0 -2.389268 1.165056 -1.548725 23 1 0 -3.376288 -1.142785 -0.109379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586455 0.8564259 0.6499064 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 422.4215247412 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= 12.485594 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.423441 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.305201 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.441535 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.402385 Diff= 0.392D-01 RMSDP= 0.118D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.402741 Diff=-0.356D-03 RMSDP= 0.116D-03. It= 7 PL= 0.447D-04 DiagD=F ESCF= -1.402955 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.303D-04 DiagD=F ESCF= -1.402859 Diff= 0.961D-04 RMSDP= 0.104D-04. It= 9 PL= 0.203D-04 DiagD=F ESCF= -1.402861 Diff=-0.175D-05 RMSDP= 0.174D-04. It= 10 PL= 0.748D-05 DiagD=F ESCF= -1.402864 Diff=-0.330D-05 RMSDP= 0.339D-05. It= 11 PL= 0.600D-05 DiagD=F ESCF= -1.402862 Diff= 0.137D-05 RMSDP= 0.256D-05. 3-point extrapolation. It= 12 PL= 0.444D-05 DiagD=F ESCF= -1.402863 Diff=-0.103D-06 RMSDP= 0.718D-05. It= 13 PL= 0.187D-04 DiagD=F ESCF= -1.402863 Diff=-0.379D-07 RMSDP= 0.291D-05. It= 14 PL= 0.484D-05 DiagD=F ESCF= -1.402863 Diff= 0.774D-07 RMSDP= 0.219D-05. It= 15 PL= 0.370D-05 DiagD=F ESCF= -1.402863 Diff=-0.757D-07 RMSDP= 0.688D-05. It= 16 PL= 0.429D-06 DiagD=F ESCF= -1.402863 Diff=-0.423D-06 RMSDP= 0.584D-07. It= 17 PL= 0.222D-06 DiagD=F ESCF= -1.402863 Diff= 0.324D-06 RMSDP= 0.408D-07. Energy= -0.051555265503 NIter= 18. Dipole moment= -2.305816 -0.009804 -0.759987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142795 0.000090161 0.000461906 2 6 0.000654605 -0.000174991 -0.000147239 3 1 -0.000064699 0.000031637 0.000175167 4 1 -0.000500863 0.000188397 0.000706950 5 6 -0.000064173 -0.000023084 0.000103244 6 8 -0.000005620 0.000051146 0.000048170 7 6 -0.000104228 -0.000106932 0.000075508 8 8 -0.000026805 0.000088463 0.000097727 9 8 -0.000029845 -0.000084799 -0.000062998 10 6 -0.000019600 0.000100567 0.000206128 11 6 -0.000146175 -0.000304603 -0.000217533 12 6 0.000258695 -0.000175994 -0.000150705 13 6 0.000200603 0.000126270 0.000148320 14 6 -0.000329575 0.000048066 -0.000576010 15 6 -0.000426047 0.000117962 -0.000383354 16 1 0.000081798 -0.000057098 -0.000214541 17 1 -0.000012495 0.000011925 0.000034677 18 1 -0.000024748 0.000010192 0.000014544 19 1 0.000013898 -0.000016870 -0.000032211 20 1 0.000195393 0.000013437 0.000086810 21 1 0.000056365 0.000100062 0.000022797 22 1 0.000426364 0.000074237 -0.000406587 23 1 0.000009948 -0.000108149 0.000009229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706950 RMS 0.000218874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003510211 RMS 0.000467615 Search for a saddle point. Step number 45 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 23 24 25 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.19283 -0.00054 0.00602 0.01149 0.01261 Eigenvalues --- 0.01366 0.01453 0.02060 0.02537 0.02984 Eigenvalues --- 0.03114 0.03645 0.04232 0.04430 0.05072 Eigenvalues --- 0.05583 0.05972 0.06055 0.07870 0.08477 Eigenvalues --- 0.09378 0.09937 0.10350 0.10897 0.11253 Eigenvalues --- 0.11361 0.11575 0.12343 0.13781 0.15295 Eigenvalues --- 0.17045 0.17564 0.19513 0.22896 0.29027 Eigenvalues --- 0.29470 0.30542 0.31129 0.31944 0.32988 Eigenvalues --- 0.33270 0.34655 0.35423 0.35889 0.36544 Eigenvalues --- 0.36855 0.38440 0.39266 0.40226 0.41578 Eigenvalues --- 0.42639 0.45113 0.48357 0.54187 0.62411 Eigenvalues --- 0.71793 0.76865 0.92837 1.11263 1.19174 Eigenvalues --- 1.20971 1.49802 5.686701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23938 0.02749 0.00415 -0.00407 0.01831 R6 R7 R8 R9 R10 1 0.12707 0.00476 -0.01116 0.00478 -0.00012 R11 R12 R13 R14 R15 1 0.21975 0.05554 0.01594 -0.20550 -0.00474 R16 R17 R18 R19 R20 1 0.19626 -0.00051 0.04237 0.00465 -0.04306 R21 R22 R23 R24 A1 1 0.00376 -0.00554 -0.00861 -0.02584 -0.00468 A2 A3 A4 A5 A6 1 -0.01124 -0.08476 -0.07418 -0.06940 0.06252 A7 A8 A9 A10 A11 1 -0.23116 -0.01649 0.01449 0.00161 -0.02382 A12 A13 A14 A15 A16 1 0.04121 -0.01799 0.02425 -0.01461 -0.04386 A17 A18 A19 A20 A21 1 -0.02472 -0.06754 -0.00007 0.06261 -0.02735 A22 A23 A24 A25 A26 1 0.05087 -0.02698 -0.00805 -0.04048 -0.02743 A27 A28 A29 A30 A31 1 -0.05303 -0.03010 0.04218 -0.03565 0.05863 A32 A33 A34 A35 A36 1 0.02607 -0.03434 0.07308 -0.13095 0.04430 A37 A38 A39 D1 D2 1 0.03584 0.01869 -0.14832 0.07193 0.21519 D3 D4 D5 D6 D7 1 -0.16074 -0.01748 0.08790 0.04532 -0.10310 D8 D9 D10 D11 D12 1 -0.14569 0.16438 -0.03755 -0.07943 -0.01587 D13 D14 D15 D16 D17 1 0.09933 0.16289 -0.10058 -0.05543 -0.08929 D18 D19 D20 D21 D22 1 0.04494 0.09538 0.19765 0.17066 -0.03898 D23 D24 D25 D26 D27 1 -0.06596 -0.20417 -0.11939 -0.12480 0.02840 D28 D29 D30 D31 D32 1 0.11318 0.10777 0.00367 -0.02182 0.03684 D33 D34 D35 D36 D37 1 0.01135 -0.20429 0.01772 -0.18664 0.03537 D38 D39 D40 D41 D42 1 0.18414 0.07570 0.11433 -0.03298 -0.14142 D43 D44 D45 D46 D47 1 -0.10279 0.01086 -0.09051 -0.15917 0.11600 D48 D49 D50 D51 D52 1 0.01463 -0.05403 0.07103 -0.03034 -0.09899 D53 D54 D55 1 -0.06453 0.04816 -0.03405 RFO step: Lambda0=9.538391146D-07 Lambda=-5.80626309D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.083 Iteration 1 RMS(Cart)= 0.04015502 RMS(Int)= 0.00088309 Iteration 2 RMS(Cart)= 0.00347082 RMS(Int)= 0.00006875 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00006872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66206 -0.00028 0.00000 -0.00155 -0.00155 2.66052 R2 2.06539 -0.00005 0.00000 -0.00067 -0.00067 2.06472 R3 2.81416 -0.00004 0.00000 -0.00217 -0.00217 2.81199 R4 2.06475 -0.00005 0.00000 -0.00304 -0.00304 2.06171 R5 2.81413 -0.00013 0.00000 0.00286 0.00286 2.81699 R6 4.29120 -0.00136 0.00000 0.00348 0.00348 4.29468 R7 2.30646 0.00000 0.00000 0.00018 0.00018 2.30663 R8 2.66247 0.00004 0.00000 0.00068 0.00068 2.66315 R9 2.30647 0.00002 0.00000 0.00003 0.00003 2.30650 R10 2.66276 -0.00006 0.00000 -0.00158 -0.00158 2.66118 R11 2.63302 -0.00019 0.00000 0.00090 0.00093 2.63395 R12 2.81706 -0.00010 0.00000 0.00330 0.00326 2.82033 R13 2.08308 -0.00004 0.00000 0.00028 0.00028 2.08336 R14 2.64026 0.00026 0.00000 0.00271 0.00278 2.64304 R15 2.07975 0.00001 0.00000 0.00006 0.00006 2.07981 R16 2.63273 -0.00017 0.00000 -0.00135 -0.00131 2.63143 R17 2.07990 0.00000 0.00000 -0.00034 -0.00034 2.07955 R18 2.81714 -0.00004 0.00000 0.00063 0.00060 2.81774 R19 2.08318 0.00002 0.00000 -0.00052 -0.00052 2.08266 R20 2.87784 0.00006 0.00000 -0.00143 -0.00150 2.87634 R21 2.12100 0.00003 0.00000 0.00135 0.00135 2.12235 R22 2.12770 0.00001 0.00000 0.00046 0.00046 2.12816 R23 2.12844 0.00001 0.00000 -0.00134 -0.00134 2.12710 R24 2.12086 -0.00056 0.00000 0.00187 0.00187 2.12273 A1 2.20235 -0.00002 0.00000 0.00005 0.00003 2.20239 A2 1.86786 -0.00010 0.00000 0.00160 0.00157 1.86942 A3 2.10198 0.00016 0.00000 0.00324 0.00322 2.10520 A4 2.19593 0.00024 0.00000 0.01122 0.01116 2.20709 A5 1.86697 0.00021 0.00000 -0.00147 -0.00149 1.86548 A6 2.10517 -0.00024 0.00000 -0.01492 -0.01489 2.09028 A7 1.82421 -0.00266 0.00000 -0.03677 -0.03677 1.78744 A8 2.35214 0.00001 0.00000 0.00079 0.00079 2.35293 A9 1.90255 0.00002 0.00000 -0.00014 -0.00015 1.90240 A10 2.02844 -0.00002 0.00000 -0.00067 -0.00067 2.02778 A11 2.35201 0.00007 0.00000 -0.00069 -0.00068 2.35133 A12 1.90302 -0.00011 0.00000 0.00020 0.00019 1.90321 A13 2.02809 0.00005 0.00000 0.00051 0.00051 2.02860 A14 1.88428 -0.00001 0.00000 -0.00020 -0.00022 1.88406 A15 2.08966 -0.00004 0.00000 0.00505 0.00484 2.09450 A16 2.09421 0.00007 0.00000 -0.00394 -0.00386 2.09034 A17 2.02926 0.00003 0.00000 -0.00420 -0.00410 2.02515 A18 2.06206 0.00007 0.00000 0.00027 0.00019 2.06226 A19 2.10781 -0.00003 0.00000 -0.00088 -0.00085 2.10696 A20 2.10049 -0.00004 0.00000 0.00009 0.00013 2.10062 A21 2.06318 0.00000 0.00000 -0.00101 -0.00108 2.06210 A22 2.10045 -0.00002 0.00000 -0.00069 -0.00065 2.09980 A23 2.10660 0.00002 0.00000 0.00256 0.00258 2.10918 A24 2.09468 -0.00010 0.00000 -0.00416 -0.00435 2.09033 A25 2.09321 0.00007 0.00000 0.00439 0.00446 2.09767 A26 2.02794 0.00006 0.00000 0.00237 0.00246 2.03040 A27 1.98147 0.00015 0.00000 0.00081 0.00044 1.98191 A28 1.92123 -0.00018 0.00000 -0.00894 -0.00884 1.91239 A29 1.87537 0.00005 0.00000 0.00264 0.00274 1.87811 A30 1.91736 0.00016 0.00000 0.01428 0.01439 1.93175 A31 1.90413 -0.00013 0.00000 -0.00383 -0.00372 1.90041 A32 1.85980 -0.00007 0.00000 -0.00570 -0.00574 1.85406 A33 1.98123 -0.00004 0.00000 0.00006 -0.00026 1.98097 A34 1.87396 0.00014 0.00000 0.00296 0.00305 1.87701 A35 1.92187 -0.00014 0.00000 -0.00621 -0.00611 1.91575 A36 1.90390 0.00002 0.00000 0.00187 0.00195 1.90585 A37 1.92321 -0.00022 0.00000 -0.00259 -0.00250 1.92070 A38 1.85463 0.00028 0.00000 0.00448 0.00444 1.85907 A39 1.72807 -0.00351 0.00000 0.02464 0.02464 1.75270 D1 -0.00431 0.00011 0.00000 -0.03870 -0.03874 -0.04304 D2 -2.64446 -0.00024 0.00000 -0.02312 -0.02309 -2.66755 D3 2.64296 0.00022 0.00000 -0.02759 -0.02767 2.61529 D4 0.00280 -0.00013 0.00000 -0.01202 -0.01202 -0.00922 D5 -3.12400 -0.00003 0.00000 0.01544 0.01545 -3.10855 D6 0.00554 0.00006 0.00000 0.01249 0.01249 0.01803 D7 -0.44260 0.00002 0.00000 0.02473 0.02473 -0.41787 D8 2.68694 0.00010 0.00000 0.02177 0.02177 2.70871 D9 1.28872 -0.00092 0.00000 -0.05383 -0.05381 1.23491 D10 -2.41648 -0.00039 0.00000 -0.06648 -0.06650 -2.48298 D11 3.11863 0.00026 0.00000 0.00967 0.00970 3.12833 D12 -0.01028 0.00016 0.00000 0.00783 0.00783 -0.00244 D13 0.44708 -0.00022 0.00000 0.01550 0.01544 0.46251 D14 -2.68183 -0.00032 0.00000 0.01366 0.01357 -2.66825 D15 0.31373 -0.00110 0.00000 0.08662 0.08662 0.40035 D16 -0.01198 0.00005 0.00000 -0.00754 -0.00752 -0.01951 D17 3.12007 0.00012 0.00000 -0.00987 -0.00985 3.11021 D18 0.01374 -0.00013 0.00000 0.00003 0.00001 0.01375 D19 -3.11782 -0.00021 0.00000 -0.00142 -0.00146 -3.11927 D20 0.59408 -0.00003 0.00000 -0.00306 -0.00314 0.59094 D21 -2.71835 -0.00001 0.00000 -0.00647 -0.00651 -2.72486 D22 -2.95536 0.00014 0.00000 -0.01260 -0.01266 -2.96803 D23 0.01539 0.00016 0.00000 -0.01601 -0.01602 -0.00064 D24 -0.58453 -0.00005 0.00000 0.03802 0.03804 -0.54650 D25 1.52116 0.00005 0.00000 0.04246 0.04244 1.56360 D26 -2.75001 0.00039 0.00000 0.04618 0.04620 -2.70382 D27 2.95021 -0.00022 0.00000 0.04726 0.04726 2.99747 D28 -1.22729 -0.00012 0.00000 0.05170 0.05166 -1.17562 D29 0.78473 0.00022 0.00000 0.05542 0.05542 0.84015 D30 0.00523 0.00006 0.00000 -0.01362 -0.01361 -0.00839 D31 2.97581 0.00006 0.00000 -0.00775 -0.00771 2.96810 D32 -2.96627 0.00004 0.00000 -0.01012 -0.01016 -2.97643 D33 0.00432 0.00004 0.00000 -0.00426 -0.00426 0.00006 D34 -0.58911 0.00008 0.00000 -0.00346 -0.00337 -0.59248 D35 2.95303 -0.00001 0.00000 -0.01137 -0.01131 2.94172 D36 2.72412 0.00008 0.00000 -0.00901 -0.00897 2.71515 D37 -0.01692 -0.00001 0.00000 -0.01692 -0.01691 -0.03384 D38 0.54724 -0.00016 0.00000 0.03862 0.03863 0.58587 D39 2.70472 0.00003 0.00000 0.05109 0.05104 2.75575 D40 -1.55987 -0.00012 0.00000 0.04110 0.04114 -1.51873 D41 -2.98046 -0.00006 0.00000 0.04677 0.04680 -2.93366 D42 -0.82298 0.00012 0.00000 0.05924 0.05920 -0.76378 D43 1.19562 -0.00003 0.00000 0.04925 0.04930 1.24492 D44 0.02493 0.00013 0.00000 -0.05182 -0.05182 -0.02689 D45 -2.06379 -0.00003 0.00000 -0.05692 -0.05689 -2.12068 D46 2.18968 -0.00026 0.00000 -0.06195 -0.06196 2.12773 D47 -2.13466 0.00014 0.00000 -0.05161 -0.05160 -2.18626 D48 2.05980 -0.00003 0.00000 -0.05671 -0.05667 2.00314 D49 0.03009 -0.00026 0.00000 -0.06174 -0.06174 -0.03164 D50 2.11576 0.00020 0.00000 -0.05063 -0.05066 2.06510 D51 0.02704 0.00004 0.00000 -0.05573 -0.05573 -0.02869 D52 -2.00267 -0.00019 0.00000 -0.06076 -0.06080 -2.06347 D53 0.61331 -0.00037 0.00000 -0.05975 -0.05986 0.55345 D54 -1.58538 -0.00005 0.00000 -0.05350 -0.05339 -1.63877 D55 2.63750 -0.00012 0.00000 -0.05692 -0.05692 2.58058 Item Value Threshold Converged? Maximum Force 0.003510 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.134791 0.001800 NO RMS Displacement 0.039975 0.001200 NO Predicted change in Energy=-7.218989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724051 1.037101 -0.283105 2 6 0 -0.682546 0.978740 -0.297752 3 1 0 1.403724 0.189376 -0.168275 4 1 0 -1.294720 0.077883 -0.234480 5 6 0 1.121417 2.223382 -1.088775 6 8 0 2.185622 2.718080 -1.424404 7 6 0 -1.155672 2.139846 -1.104056 8 8 0 -2.249760 2.559777 -1.445181 9 8 0 -0.040028 2.871977 -1.553998 10 6 0 -1.363369 1.535597 1.677480 11 6 0 -0.793041 2.807352 1.688112 12 6 0 0.602178 2.905045 1.687933 13 6 0 1.343281 1.726149 1.687439 14 6 0 0.828357 0.527729 2.409913 15 6 0 -0.688947 0.409212 2.387286 16 1 0 -2.447548 1.423289 1.512027 17 1 0 -1.413357 3.703033 1.532354 18 1 0 1.090707 3.878713 1.532029 19 1 0 2.428643 1.753955 1.498146 20 1 0 1.304855 -0.398417 1.989732 21 1 0 -1.074882 0.394801 3.444573 22 1 0 -0.992003 -0.567894 1.923357 23 1 0 1.172345 0.601022 3.479755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407884 0.000000 3 H 1.092602 2.234364 0.000000 4 H 2.235599 1.091010 2.701557 0.000000 5 C 1.488041 2.330051 2.250378 3.342261 0.000000 6 O 2.502887 3.538508 2.929773 4.527620 1.220617 7 C 2.328812 1.490685 3.351198 2.242139 2.278672 8 O 3.537304 2.504482 4.538418 2.921934 3.406615 9 O 2.359185 2.361214 3.346789 3.335018 1.409277 10 C 2.906840 2.162210 3.588304 2.405252 3.781452 11 C 3.053040 2.701793 3.889183 3.376099 3.423050 12 C 2.718282 3.050264 3.385682 3.909826 2.905922 13 C 2.177447 2.933186 2.410187 3.656447 2.829104 14 C 2.742751 3.133318 2.663190 3.420910 3.898966 15 C 3.085741 2.744783 3.310361 2.711162 4.318754 16 H 3.664789 2.566740 4.379298 2.487854 4.487965 17 H 3.869315 3.362312 4.813925 4.034537 3.935069 18 H 3.391741 3.860359 4.074337 4.822565 3.099948 19 H 2.567561 3.675011 2.505060 4.435611 2.936216 20 H 2.750243 3.328500 2.238810 3.454240 4.047800 21 H 4.188591 3.807874 4.386154 3.699216 5.358981 22 H 3.223248 2.724182 3.269233 2.272648 4.618518 23 H 3.814479 4.225263 3.678466 4.489502 4.848310 6 7 8 9 10 6 O 0.000000 7 C 3.406057 0.000000 8 O 4.438256 1.220548 0.000000 9 O 2.234725 1.408235 2.234330 0.000000 10 C 4.859557 2.853980 3.403769 3.738930 0.000000 11 C 4.309079 2.893660 3.464224 3.329037 1.393825 12 C 3.496984 3.386853 4.250784 3.305093 2.395594 13 C 3.372986 3.769398 4.839234 3.705858 2.713368 14 C 4.619718 4.345488 5.335332 4.686382 2.521095 15 C 5.303113 3.924589 4.663568 4.692551 1.492452 16 H 5.636078 3.004378 3.174240 4.158769 1.102466 17 H 4.760799 3.075811 3.297319 3.478830 2.172864 18 H 3.359525 3.875413 4.664986 3.437389 3.396151 19 H 3.087053 4.446087 5.585695 4.081654 3.802526 20 H 4.705809 4.697712 5.760628 5.006218 3.310186 21 H 6.303606 4.872549 5.475139 5.673891 2.123030 22 H 5.665901 4.064957 4.765640 4.983068 2.150126 23 H 5.436860 5.366467 6.308924 5.653827 3.248303 11 12 13 14 15 11 C 0.000000 12 C 1.398635 0.000000 13 C 2.394342 1.392491 0.000000 14 C 2.889050 2.494803 1.491082 0.000000 15 C 2.500151 2.895735 2.520727 1.522094 0.000000 16 H 2.164261 3.395198 3.806951 3.512802 2.210680 17 H 1.100589 2.173332 3.395759 3.984714 3.479215 18 H 2.172714 1.100453 2.172896 3.473989 3.992001 19 H 3.394847 2.167257 1.102096 2.212660 3.509740 20 H 3.843059 3.390826 2.146309 1.123098 2.187593 21 H 2.997498 3.492798 3.272235 2.170370 1.125614 22 H 3.389279 3.828595 3.282049 2.179641 1.123303 23 H 3.455521 2.973927 2.123094 1.126172 2.166723 16 17 18 19 20 16 H 0.000000 17 H 2.503437 0.000000 18 H 4.306827 2.510220 0.000000 19 H 4.887410 4.308253 2.511139 0.000000 20 H 4.198493 4.941636 4.306877 2.477350 0.000000 21 H 2.583937 3.836085 4.526062 4.232087 2.899811 22 H 2.500523 4.309437 4.925762 4.156032 2.304058 23 H 4.201393 4.483381 3.813602 2.614252 1.799057 21 22 23 21 H 0.000000 22 H 1.802151 0.000000 23 H 2.256943 2.910866 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 -0.276969 0.700753 -1.023169 2 6 0 -0.291542 -0.707046 -1.028399 3 1 0 0.158891 1.344238 -1.791108 4 1 0 0.095447 -1.356468 -1.815034 5 6 0 -1.462599 1.147950 -0.243064 6 8 0 -1.942063 2.232146 0.047691 7 6 0 -1.482489 -1.130630 -0.238232 8 8 0 -1.974132 -2.205961 0.064567 9 8 0 -2.156215 0.014976 0.227391 10 6 0 1.318579 -1.365092 0.255982 11 6 0 0.860093 -0.741980 1.415409 12 6 0 0.845971 0.656107 1.451921 13 6 0 1.300344 1.347160 0.331644 14 6 0 2.411523 0.782047 -0.486436 15 6 0 2.410345 -0.738877 -0.546087 16 1 0 1.189775 -2.452927 0.131665 17 1 0 0.369263 -1.324128 2.210071 18 1 0 0.343784 1.185098 2.275919 19 1 0 1.132177 2.432844 0.244323 20 1 0 2.377757 1.219564 -1.520257 21 1 0 3.389205 -1.125695 -0.147072 22 1 0 2.342476 -1.082339 -1.613437 23 1 0 3.380973 1.128179 -0.029683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585533 0.8530658 0.6480171 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 422.1023354267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.091211 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.072885 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.484D-01 DiagD=T ESCF= 5.071489 Diff=-0.270D+02 RMSDP= 0.218D-01. It= 4 PL= 0.288D-01 DiagD=F ESCF= -3.060220 Diff=-0.813D+01 RMSDP= 0.471D-02. It= 5 PL= 0.136D-01 DiagD=F ESCF= -1.247815 Diff= 0.181D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.348533 Diff=-0.101D+00 RMSDP= 0.363D-02. It= 7 PL= 0.331D-02 DiagD=F ESCF= -1.502098 Diff=-0.154D+00 RMSDP= 0.352D-03. It= 8 PL= 0.982D-03 DiagD=F ESCF= -1.398925 Diff= 0.103D+00 RMSDP= 0.219D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.399854 Diff=-0.929D-03 RMSDP= 0.246D-03. It= 10 PL= 0.813D-04 DiagD=F ESCF= -1.400616 Diff=-0.762D-03 RMSDP= 0.267D-04. It= 11 PL= 0.480D-04 DiagD=F ESCF= -1.400215 Diff= 0.401D-03 RMSDP= 0.184D-04. It= 12 PL= 0.300D-04 DiagD=F ESCF= -1.400221 Diff=-0.558D-05 RMSDP= 0.337D-04. It= 13 PL= 0.844D-05 DiagD=F ESCF= -1.400232 Diff=-0.118D-04 RMSDP= 0.482D-05. It= 14 PL= 0.806D-05 DiagD=F ESCF= -1.400226 Diff= 0.630D-05 RMSDP= 0.319D-05. It= 15 PL= 0.550D-05 DiagD=F ESCF= -1.400226 Diff=-0.159D-06 RMSDP= 0.652D-05. It= 16 PL= 0.118D-05 DiagD=F ESCF= -1.400227 Diff=-0.419D-06 RMSDP= 0.798D-06. It= 17 PL= 0.117D-05 DiagD=F ESCF= -1.400227 Diff= 0.238D-06 RMSDP= 0.501D-06. It= 18 PL= 0.825D-06 DiagD=F ESCF= -1.400227 Diff=-0.395D-08 RMSDP= 0.115D-05. It= 19 PL= 0.230D-06 DiagD=F ESCF= -1.400227 Diff=-0.127D-07 RMSDP= 0.108D-06. It= 20 PL= 0.164D-06 DiagD=F ESCF= -1.400227 Diff= 0.799D-08 RMSDP= 0.617D-07. Energy= -0.051458385137 NIter= 21. Dipole moment= 2.303848 -0.025309 -0.760519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537024 -0.000689426 -0.000325509 2 6 0.001322600 0.000971233 -0.000886087 3 1 0.000038723 0.000084218 0.000228476 4 1 -0.000462067 -0.001352126 0.001599688 5 6 0.000139262 0.000276892 0.000183918 6 8 -0.000074846 0.000065057 0.000261745 7 6 -0.000291268 0.000483387 0.000646281 8 8 0.000129051 -0.000113235 0.000034911 9 8 0.000102677 0.000027934 -0.000405127 10 6 -0.000013090 0.001372409 0.002155637 11 6 0.000297652 -0.001618190 -0.000436776 12 6 -0.000160734 -0.000785136 -0.000065344 13 6 -0.000787559 0.000674204 0.000992004 14 6 0.001315276 0.000181026 -0.000905454 15 6 -0.000548055 0.000100265 -0.002863738 16 1 0.000179177 -0.000266847 -0.000629815 17 1 0.000090752 -0.000023425 0.000076490 18 1 0.000011466 -0.000022163 -0.000249137 19 1 0.000005922 0.000168341 0.000174675 20 1 -0.001458456 -0.000290245 0.000155391 21 1 0.000042469 0.000098164 0.000012396 22 1 0.000358106 0.000296319 0.000290543 23 1 0.000299967 0.000361342 -0.000045170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863738 RMS 0.000730233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002790224 RMS 0.000498642 Search for a saddle point. Step number 46 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 44 45 46 Eigenvalues --- -0.19251 0.00137 0.00624 0.01125 0.01272 Eigenvalues --- 0.01362 0.01461 0.02085 0.02527 0.02996 Eigenvalues --- 0.03166 0.03631 0.04238 0.04458 0.05093 Eigenvalues --- 0.05584 0.05967 0.06140 0.07897 0.08567 Eigenvalues --- 0.09374 0.09932 0.10366 0.10892 0.11258 Eigenvalues --- 0.11349 0.11585 0.12360 0.13810 0.15289 Eigenvalues --- 0.17038 0.17538 0.19517 0.22881 0.29011 Eigenvalues --- 0.29469 0.30544 0.31111 0.31949 0.32987 Eigenvalues --- 0.33276 0.34666 0.35418 0.35891 0.36535 Eigenvalues --- 0.36862 0.38448 0.39270 0.40221 0.41571 Eigenvalues --- 0.42588 0.45089 0.48338 0.54189 0.62511 Eigenvalues --- 0.71703 0.76760 0.92764 1.11239 1.19174 Eigenvalues --- 1.20970 1.49867 5.681381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23942 0.02769 0.00585 -0.00626 0.01585 R6 R7 R8 R9 R10 1 0.10347 0.00474 -0.01193 0.00478 0.00106 R11 R12 R13 R14 R15 1 0.21891 0.05487 0.01565 -0.20564 -0.00466 R16 R17 R18 R19 R20 1 0.19648 -0.00045 0.04182 0.00500 -0.04244 R21 R22 R23 R24 A1 1 0.00318 -0.00567 -0.00827 -0.02438 -0.00644 A2 A3 A4 A5 A6 1 -0.01349 -0.08155 -0.08069 -0.06692 0.06674 A7 A8 A9 A10 A11 1 -0.22037 -0.01725 0.01476 0.00204 -0.02226 A12 A13 A14 A15 A16 1 0.04021 -0.01845 0.02442 -0.01200 -0.04314 A17 A18 A19 A20 A21 1 -0.02476 -0.06642 -0.00022 0.06186 -0.02779 A22 A23 A24 A25 A26 1 0.05198 -0.02759 -0.01119 -0.04145 -0.02652 A27 A28 A29 A30 A31 1 -0.05377 -0.02580 0.04023 -0.03735 0.05810 A32 A33 A34 A35 A36 1 0.02732 -0.03307 0.07405 -0.13209 0.04294 A37 A38 A39 D1 D2 1 0.03629 0.01719 -0.14396 0.08498 0.22281 D3 D4 D5 D6 D7 1 -0.15321 -0.01538 0.08153 0.04076 -0.11716 D8 D9 D10 D11 D12 1 -0.15792 0.17572 -0.01979 -0.07620 -0.01458 D13 D14 D15 D16 D17 1 0.09905 0.16068 -0.12077 -0.05025 -0.08269 D18 D19 D20 D21 D22 1 0.04034 0.08926 0.19278 0.16796 -0.02992 D23 D24 D25 D26 D27 1 -0.05474 -0.19678 -0.11197 -0.11988 0.02232 D28 D29 D30 D31 D32 1 0.10713 0.09922 0.00916 -0.01673 0.04025 D33 D34 D35 D36 D37 1 0.01437 -0.20829 0.02717 -0.19011 0.04535 D38 D39 D40 D41 D42 1 0.19042 0.08239 0.12309 -0.03968 -0.14771 D43 D44 D45 D46 D47 1 -0.10701 0.00575 -0.09695 -0.16348 0.10887 D48 D49 D50 D51 D52 1 0.00616 -0.06037 0.06268 -0.04002 -0.10655 D53 D54 D55 1 -0.04863 0.06130 -0.01901 RFO step: Lambda0=2.573343022D-06 Lambda=-2.14302156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02886928 RMS(Int)= 0.00043981 Iteration 2 RMS(Cart)= 0.00173397 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00002162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66052 -0.00049 0.00000 0.00173 0.00173 2.66225 R2 2.06472 -0.00002 0.00000 0.00070 0.00070 2.06542 R3 2.81199 0.00013 0.00000 0.00194 0.00194 2.81393 R4 2.06171 0.00139 0.00000 0.00311 0.00311 2.06482 R5 2.81699 0.00008 0.00000 -0.00247 -0.00246 2.81452 R6 4.29468 -0.00139 0.00000 -0.03920 -0.03920 4.25548 R7 2.30663 -0.00011 0.00000 -0.00015 -0.00015 2.30648 R8 2.66315 0.00009 0.00000 -0.00076 -0.00077 2.66238 R9 2.30650 -0.00016 0.00000 -0.00004 -0.00004 2.30646 R10 2.66118 0.00021 0.00000 0.00141 0.00141 2.66259 R11 2.63395 -0.00136 0.00000 -0.00099 -0.00098 2.63297 R12 2.82033 -0.00085 0.00000 -0.00267 -0.00267 2.81765 R13 2.08336 -0.00005 0.00000 -0.00013 -0.00013 2.08323 R14 2.64304 -0.00047 0.00000 -0.00254 -0.00252 2.64051 R15 2.07981 -0.00008 0.00000 -0.00003 -0.00003 2.07979 R16 2.63143 -0.00103 0.00000 0.00124 0.00124 2.63267 R17 2.07955 0.00002 0.00000 0.00026 0.00026 2.07981 R18 2.81774 -0.00068 0.00000 -0.00041 -0.00041 2.81732 R19 2.08266 -0.00002 0.00000 0.00039 0.00039 2.08305 R20 2.87634 -0.00028 0.00000 0.00122 0.00120 2.87754 R21 2.12235 -0.00044 0.00000 -0.00138 -0.00138 2.12096 R22 2.12816 0.00007 0.00000 -0.00036 -0.00036 2.12779 R23 2.12710 0.00000 0.00000 0.00070 0.00070 2.12780 R24 2.12273 -0.00091 0.00000 -0.00119 -0.00119 2.12155 A1 2.20239 0.00003 0.00000 -0.00035 -0.00037 2.20202 A2 1.86942 0.00007 0.00000 -0.00128 -0.00130 1.86812 A3 2.10520 0.00009 0.00000 -0.00312 -0.00314 2.10206 A4 2.20709 -0.00041 0.00000 -0.00953 -0.00959 2.19750 A5 1.86548 0.00009 0.00000 0.00104 0.00103 1.86651 A6 2.09028 0.00056 0.00000 0.01345 0.01347 2.10375 A7 1.78744 -0.00200 0.00000 0.02919 0.02919 1.81663 A8 2.35293 -0.00006 0.00000 -0.00089 -0.00089 2.35204 A9 1.90240 0.00001 0.00000 0.00019 0.00018 1.90258 A10 2.02778 0.00005 0.00000 0.00072 0.00072 2.02850 A11 2.35133 -0.00005 0.00000 0.00052 0.00052 2.35185 A12 1.90321 -0.00001 0.00000 0.00005 0.00004 1.90325 A13 2.02860 0.00006 0.00000 -0.00059 -0.00058 2.02802 A14 1.88406 -0.00016 0.00000 0.00019 0.00017 1.88423 A15 2.09450 -0.00012 0.00000 -0.00143 -0.00149 2.09301 A16 2.09034 0.00023 0.00000 0.00244 0.00245 2.09279 A17 2.02515 0.00005 0.00000 0.00258 0.00259 2.02774 A18 2.06226 0.00029 0.00000 0.00030 0.00029 2.06254 A19 2.10696 -0.00008 0.00000 0.00033 0.00033 2.10729 A20 2.10062 -0.00021 0.00000 -0.00032 -0.00031 2.10031 A21 2.06210 -0.00005 0.00000 0.00068 0.00066 2.06276 A22 2.09980 0.00003 0.00000 0.00080 0.00081 2.10061 A23 2.10918 0.00000 0.00000 -0.00196 -0.00195 2.10723 A24 2.09033 0.00002 0.00000 0.00241 0.00236 2.09269 A25 2.09767 -0.00002 0.00000 -0.00387 -0.00386 2.09381 A26 2.03040 0.00005 0.00000 -0.00186 -0.00185 2.02855 A27 1.98191 -0.00018 0.00000 -0.00045 -0.00055 1.98136 A28 1.91239 0.00103 0.00000 0.00847 0.00848 1.92087 A29 1.87811 -0.00035 0.00000 -0.00346 -0.00344 1.87468 A30 1.93175 -0.00106 0.00000 -0.01438 -0.01434 1.91741 A31 1.90041 0.00038 0.00000 0.00426 0.00429 1.90470 A32 1.85406 0.00022 0.00000 0.00634 0.00633 1.86039 A33 1.98097 0.00012 0.00000 0.00072 0.00064 1.98162 A34 1.87701 -0.00031 0.00000 -0.00051 -0.00049 1.87652 A35 1.91575 0.00044 0.00000 0.00234 0.00237 1.91812 A36 1.90585 0.00015 0.00000 -0.00039 -0.00037 1.90548 A37 1.92070 -0.00050 0.00000 0.00082 0.00084 1.92154 A38 1.85907 0.00011 0.00000 -0.00332 -0.00333 1.85574 A39 1.75270 -0.00279 0.00000 -0.00847 -0.00847 1.74423 D1 -0.04304 0.00029 0.00000 0.03507 0.03503 -0.00801 D2 -2.66755 -0.00038 0.00000 0.02050 0.02052 -2.64703 D3 2.61529 0.00072 0.00000 0.02410 0.02404 2.63933 D4 -0.00922 0.00005 0.00000 0.00953 0.00953 0.00031 D5 -3.10855 -0.00028 0.00000 -0.01315 -0.01315 -3.12169 D6 0.01803 -0.00016 0.00000 -0.01129 -0.01129 0.00674 D7 -0.41787 0.00010 0.00000 -0.02250 -0.02250 -0.44037 D8 2.70871 0.00022 0.00000 -0.02064 -0.02064 2.68806 D9 1.23491 -0.00012 0.00000 0.03615 0.03616 1.27107 D10 -2.48298 0.00046 0.00000 0.04801 0.04800 -2.43499 D11 3.12833 0.00005 0.00000 -0.00690 -0.00687 3.12145 D12 -0.00244 0.00008 0.00000 -0.00482 -0.00482 -0.00726 D13 0.46251 -0.00024 0.00000 -0.01251 -0.01256 0.44995 D14 -2.66825 -0.00021 0.00000 -0.01043 -0.01051 -2.67876 D15 0.40035 -0.00002 0.00000 -0.05975 -0.05975 0.34060 D16 -0.01951 0.00021 0.00000 0.00821 0.00822 -0.01129 D17 3.11021 0.00030 0.00000 0.00967 0.00968 3.11989 D18 0.01375 -0.00018 0.00000 -0.00226 -0.00227 0.01148 D19 -3.11927 -0.00016 0.00000 -0.00062 -0.00065 -3.11992 D20 0.59094 -0.00012 0.00000 -0.00174 -0.00176 0.58918 D21 -2.72486 -0.00018 0.00000 0.00021 0.00020 -2.72466 D22 -2.96803 0.00032 0.00000 0.00863 0.00861 -2.95941 D23 -0.00064 0.00026 0.00000 0.01057 0.01057 0.00993 D24 -0.54650 0.00015 0.00000 -0.01716 -0.01716 -0.56366 D25 1.56360 0.00019 0.00000 -0.01756 -0.01756 1.54604 D26 -2.70382 0.00037 0.00000 -0.02054 -0.02054 -2.72435 D27 2.99747 -0.00032 0.00000 -0.02717 -0.02717 2.97030 D28 -1.17562 -0.00028 0.00000 -0.02756 -0.02757 -1.20319 D29 0.84015 -0.00009 0.00000 -0.03054 -0.03055 0.80960 D30 -0.00839 0.00002 0.00000 0.00948 0.00948 0.00110 D31 2.96810 -0.00016 0.00000 0.00605 0.00606 2.97416 D32 -2.97643 0.00006 0.00000 0.00748 0.00747 -2.96896 D33 0.00006 -0.00012 0.00000 0.00405 0.00405 0.00410 D34 -0.59248 0.00000 0.00000 0.00101 0.00104 -0.59144 D35 2.94172 -0.00018 0.00000 0.01103 0.01104 2.95276 D36 2.71515 0.00018 0.00000 0.00418 0.00420 2.71934 D37 -0.03384 0.00000 0.00000 0.01420 0.01420 -0.01964 D38 0.58587 -0.00007 0.00000 -0.02019 -0.02019 0.56569 D39 2.75575 -0.00079 0.00000 -0.03285 -0.03287 2.72288 D40 -1.51873 -0.00020 0.00000 -0.02287 -0.02286 -1.54159 D41 -2.93366 0.00009 0.00000 -0.03032 -0.03031 -2.96397 D42 -0.76378 -0.00064 0.00000 -0.04298 -0.04300 -0.80678 D43 1.24492 -0.00004 0.00000 -0.03300 -0.03298 1.21194 D44 -0.02689 0.00000 0.00000 0.02595 0.02595 -0.00094 D45 -2.12068 0.00022 0.00000 0.02640 0.02641 -2.09427 D46 2.12773 0.00029 0.00000 0.03017 0.03017 2.15789 D47 -2.18626 -0.00040 0.00000 0.02625 0.02624 -2.16001 D48 2.00314 -0.00018 0.00000 0.02671 0.02671 2.02984 D49 -0.03164 -0.00011 0.00000 0.03047 0.03046 -0.00118 D50 2.06510 -0.00029 0.00000 0.02425 0.02424 2.08934 D51 -0.02869 -0.00007 0.00000 0.02470 0.02470 -0.00399 D52 -2.06347 0.00000 0.00000 0.02846 0.02846 -2.03502 D53 0.55345 0.00041 0.00000 0.04050 0.04047 0.59392 D54 -1.63877 0.00030 0.00000 0.03735 0.03737 -1.60140 D55 2.58058 0.00033 0.00000 0.03927 0.03927 2.61985 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.104837 0.001800 NO RMS Displacement 0.028526 0.001200 NO Predicted change in Energy=-1.096509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742619 1.049851 -0.281825 2 6 0 -0.663640 0.965697 -0.290526 3 1 0 1.438310 0.212348 -0.185934 4 1 0 -1.251208 0.048053 -0.209354 5 6 0 1.112761 2.250282 -1.081374 6 8 0 2.165654 2.773558 -1.408953 7 6 0 -1.162245 2.114721 -1.096375 8 8 0 -2.265145 2.510032 -1.438469 9 8 0 -0.062678 2.871096 -1.548122 10 6 0 -1.364738 1.548370 1.672893 11 6 0 -0.782731 2.814285 1.678980 12 6 0 0.611969 2.899186 1.685917 13 6 0 1.343442 1.713518 1.685017 14 6 0 0.817181 0.515027 2.398698 15 6 0 -0.702685 0.421962 2.391285 16 1 0 -2.447354 1.441979 1.494275 17 1 0 -1.393709 3.715110 1.516236 18 1 0 1.110992 3.868079 1.532564 19 1 0 2.431646 1.738055 1.511016 20 1 0 1.258517 -0.418946 1.959815 21 1 0 -1.078850 0.429105 3.452554 22 1 0 -1.027044 -0.557197 1.948073 23 1 0 1.178244 0.571573 3.463719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408802 0.000000 3 H 1.092974 2.235323 0.000000 4 H 2.232531 1.092655 2.694633 0.000000 5 C 1.489067 2.330494 2.249660 3.346428 0.000000 6 O 2.503321 3.538948 2.929949 4.532369 1.220537 7 C 2.329366 1.489381 3.348255 2.250741 2.279090 8 O 3.537881 2.503510 4.534730 2.932598 3.406646 9 O 2.359861 2.360773 3.343271 3.342824 1.408872 10 C 2.917258 2.164731 3.619015 2.409708 3.770499 11 C 3.047077 2.703778 3.896280 3.381910 3.395665 12 C 2.703538 3.044977 3.377241 3.897748 2.886133 13 C 2.160997 2.913827 2.400618 3.618650 2.827409 14 C 2.734374 3.102880 2.675395 3.361285 3.899920 15 C 3.103008 2.736655 3.357060 2.684028 4.324113 16 H 3.672087 2.567877 4.408342 2.505224 4.467856 17 H 3.860120 3.369965 4.815294 4.055277 3.895599 18 H 3.371960 3.859637 4.052744 4.817350 3.074075 19 H 2.557483 3.663726 2.488802 4.402181 2.953358 20 H 2.729187 3.267408 2.243901 3.349940 4.049056 21 H 4.201030 3.804073 4.429635 3.685712 5.355029 22 H 3.269059 2.731774 3.350246 2.251903 4.651693 23 H 3.801002 4.200265 3.676498 4.434836 4.845639 6 7 8 9 10 6 O 0.000000 7 C 3.406859 0.000000 8 O 4.438728 1.220528 0.000000 9 O 2.234804 1.408980 2.234559 0.000000 10 C 4.843814 2.833832 3.378772 3.717512 0.000000 11 C 4.269657 2.887217 3.465344 3.306946 1.393309 12 C 3.465247 3.391810 4.265093 3.303777 2.394211 13 C 3.372294 3.765046 4.838647 3.710841 2.713238 14 C 4.627910 4.323504 5.310804 4.680021 2.520984 15 C 5.310290 3.903895 4.633393 4.682604 1.491038 16 H 5.610854 2.969101 3.126488 4.121314 1.102398 17 H 4.702374 3.072550 3.307854 3.445909 2.172589 18 H 3.311014 3.892710 4.697833 3.444140 3.395582 19 H 3.109540 4.456055 5.599577 4.106551 3.804565 20 H 4.729015 4.649716 5.704686 4.987539 3.291523 21 H 6.297421 4.851908 5.446068 5.657091 2.121716 22 H 5.705863 4.052911 4.733862 4.990648 2.150156 23 H 5.437522 5.352911 6.296507 5.652100 3.260053 11 12 13 14 15 11 C 0.000000 12 C 1.397300 0.000000 13 C 2.394230 1.393148 0.000000 14 C 2.892110 2.496875 1.490863 0.000000 15 C 2.497397 2.891798 2.520629 1.522731 0.000000 16 H 2.165250 3.394059 3.805293 3.512038 2.211093 17 H 1.100575 2.171928 3.395122 3.988396 3.476787 18 H 2.172120 1.100588 2.172419 3.475553 3.987800 19 H 3.393922 2.165650 1.102300 2.211396 3.511553 20 H 3.833973 3.391614 2.151774 1.122365 2.177063 21 H 2.987027 3.475799 3.262117 2.170928 1.125985 22 H 3.391016 3.834276 3.293107 2.180343 1.122674 23 H 3.472819 2.983124 2.120168 1.125980 2.170344 16 17 18 19 20 16 H 0.000000 17 H 2.505549 0.000000 18 H 4.306884 2.509421 0.000000 19 H 4.888004 4.306056 2.506311 0.000000 20 H 4.172919 4.931682 4.310788 2.496059 0.000000 21 H 2.594913 3.827047 4.506474 4.219775 2.900128 22 H 2.493976 4.309702 4.932232 4.173935 2.289768 23 H 4.216785 4.504382 3.821104 2.597065 1.802581 21 22 23 21 H 0.000000 22 H 1.799705 0.000000 23 H 2.261613 2.904238 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 0.279086 -0.704257 -1.027024 2 6 0 0.277751 0.704544 -1.027832 3 1 0 -0.137699 -1.350098 -1.804051 4 1 0 -0.135243 1.344525 -1.811257 5 6 0 1.467421 -1.138924 -0.242012 6 8 0 1.951797 -2.218522 0.057252 7 6 0 1.466338 1.140166 -0.243134 8 8 0 1.950152 2.220205 0.055409 9 8 0 2.153094 0.001109 0.221774 10 6 0 -1.307694 1.356701 0.293952 11 6 0 -0.843576 0.701181 1.432458 12 6 0 -0.840141 -0.696113 1.433948 13 6 0 -1.299669 -1.356524 0.296603 14 6 0 -2.405307 -0.765539 -0.510227 15 6 0 -2.409391 0.757185 -0.512299 16 1 0 -1.165355 2.444898 0.189792 17 1 0 -0.342310 1.259188 2.237831 18 1 0 -0.339535 -1.250227 2.242432 19 1 0 -1.146726 -2.443071 0.191296 20 1 0 -2.359604 -1.148139 -1.564377 21 1 0 -3.382881 1.125015 -0.082344 22 1 0 -2.364552 1.141623 -1.566146 23 1 0 -3.375348 -1.136575 -0.075273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589893 0.8575433 0.6504421 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 422.5390552742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.150702 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.091438 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.484D-01 DiagD=T ESCF= 5.071352 Diff=-0.270D+02 RMSDP= 0.218D-01. It= 4 PL= 0.286D-01 DiagD=F ESCF= -3.079674 Diff=-0.815D+01 RMSDP= 0.470D-02. It= 5 PL= 0.136D-01 DiagD=F ESCF= -1.252578 Diff= 0.183D+01 RMSDP= 0.226D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352382 Diff=-0.998D-01 RMSDP= 0.360D-02. It= 7 PL= 0.331D-02 DiagD=F ESCF= -1.504186 Diff=-0.152D+00 RMSDP= 0.350D-03. It= 8 PL= 0.981D-03 DiagD=F ESCF= -1.402018 Diff= 0.102D+00 RMSDP= 0.217D-03. It= 9 PL= 0.538D-03 DiagD=F ESCF= -1.402933 Diff=-0.915D-03 RMSDP= 0.241D-03. It= 10 PL= 0.802D-04 DiagD=F ESCF= -1.403670 Diff=-0.738D-03 RMSDP= 0.249D-04. It= 11 PL= 0.471D-04 DiagD=F ESCF= -1.403280 Diff= 0.390D-03 RMSDP= 0.172D-04. It= 12 PL= 0.294D-04 DiagD=F ESCF= -1.403285 Diff=-0.490D-05 RMSDP= 0.308D-04. It= 13 PL= 0.804D-05 DiagD=F ESCF= -1.403295 Diff=-0.994D-05 RMSDP= 0.454D-05. It= 14 PL= 0.737D-05 DiagD=F ESCF= -1.403290 Diff= 0.525D-05 RMSDP= 0.303D-05. It= 15 PL= 0.511D-05 DiagD=F ESCF= -1.403290 Diff=-0.143D-06 RMSDP= 0.614D-05. It= 16 PL= 0.111D-05 DiagD=F ESCF= -1.403291 Diff=-0.372D-06 RMSDP= 0.768D-06. It= 17 PL= 0.108D-05 DiagD=F ESCF= -1.403290 Diff= 0.210D-06 RMSDP= 0.488D-06. It= 18 PL= 0.775D-06 DiagD=F ESCF= -1.403290 Diff=-0.382D-08 RMSDP= 0.114D-05. It= 19 PL= 0.214D-06 DiagD=F ESCF= -1.403290 Diff=-0.124D-07 RMSDP= 0.102D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= -1.403290 Diff= 0.783D-08 RMSDP= 0.577D-07. Energy= -0.051570979917 NIter= 21. Dipole moment= -2.307703 -0.001509 -0.757623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295313 0.000029604 0.000607288 2 6 0.000209664 0.000071218 0.000059152 3 1 -0.000099412 -0.000037961 0.000102315 4 1 -0.000393993 0.000121295 0.000564533 5 6 -0.000059133 -0.000118054 -0.000150758 6 8 0.000026565 0.000101086 0.000083403 7 6 -0.000173247 -0.000223400 0.000012743 8 8 -0.000045691 0.000088593 0.000079741 9 8 -0.000023780 -0.000003548 0.000002025 10 6 0.000042710 -0.000065964 0.000185896 11 6 0.000391406 -0.000115660 -0.000125328 12 6 -0.000400256 0.000226809 0.000093494 13 6 0.000192966 -0.000268995 -0.000008261 14 6 -0.000200341 0.000091172 -0.000609363 15 6 -0.000543781 0.000118605 -0.000761004 16 1 0.000114030 -0.000127526 -0.000362954 17 1 -0.000016092 0.000025617 0.000127421 18 1 -0.000015301 0.000008450 -0.000055163 19 1 0.000087327 0.000028818 0.000050487 20 1 0.000146730 0.000003452 0.000109170 21 1 0.000105772 0.000180010 0.000051438 22 1 0.000355834 0.000008766 -0.000044815 23 1 0.000002710 -0.000142390 -0.000011461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761004 RMS 0.000223863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002984564 RMS 0.000398756 Search for a saddle point. Step number 47 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.18172 0.00085 0.00600 0.01140 0.01344 Eigenvalues --- 0.01431 0.01545 0.02055 0.02469 0.02936 Eigenvalues --- 0.03020 0.03637 0.04210 0.04411 0.05084 Eigenvalues --- 0.05566 0.05969 0.06184 0.07896 0.08580 Eigenvalues --- 0.09327 0.09888 0.10352 0.10792 0.11257 Eigenvalues --- 0.11363 0.11592 0.12347 0.13817 0.15271 Eigenvalues --- 0.17047 0.17556 0.19658 0.22825 0.29014 Eigenvalues --- 0.29475 0.30548 0.30982 0.31943 0.32966 Eigenvalues --- 0.33264 0.34415 0.35397 0.35827 0.36541 Eigenvalues --- 0.36842 0.38316 0.39210 0.40213 0.41580 Eigenvalues --- 0.42585 0.45054 0.48340 0.54185 0.62583 Eigenvalues --- 0.71705 0.76232 0.92549 1.11066 1.19174 Eigenvalues --- 1.20965 1.49862 5.630771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24029 0.02704 0.00435 -0.00701 0.01711 R6 R7 R8 R9 R10 1 0.00886 0.00466 -0.01157 0.00462 -0.00044 R11 R12 R13 R14 R15 1 0.21841 0.05407 0.01634 -0.20676 -0.00507 R16 R17 R18 R19 R20 1 0.19386 -0.00004 0.04138 0.00393 -0.04257 R21 R22 R23 R24 A1 1 0.00398 -0.00730 -0.01064 -0.01571 -0.00801 A2 A3 A4 A5 A6 1 -0.01468 -0.07948 -0.07995 -0.06659 0.06661 A7 A8 A9 A10 A11 1 -0.21248 -0.01803 0.01658 0.00097 -0.02343 A12 A13 A14 A15 A16 1 0.04007 -0.01724 0.02396 -0.01232 -0.04488 A17 A18 A19 A20 A21 1 -0.02937 -0.07057 0.00072 0.06427 -0.02373 A22 A23 A24 A25 A26 1 0.05399 -0.03145 -0.00238 -0.04338 -0.02477 A27 A28 A29 A30 A31 1 -0.05986 -0.03163 0.05595 -0.04920 0.06658 A32 A33 A34 A35 A36 1 0.02751 -0.02781 0.07087 -0.13945 0.05146 A37 A38 A39 D1 D2 1 0.01723 0.03503 -0.11625 0.08835 0.22754 D3 D4 D5 D6 D7 1 -0.14579 -0.00661 0.08544 0.03649 -0.10973 D8 D9 D10 D11 D12 1 -0.15868 0.17824 -0.01982 -0.08821 -0.02536 D13 D14 D15 D16 D17 1 0.08983 0.15267 -0.11437 -0.05258 -0.09151 D18 D19 D20 D21 D22 1 0.04868 0.09857 0.19370 0.16343 -0.05439 D23 D24 D25 D26 D27 1 -0.08465 -0.20084 -0.10419 -0.09632 0.04202 D28 D29 D30 D31 D32 1 0.13867 0.14654 -0.00020 -0.01134 0.03638 D33 D34 D35 D36 D37 1 0.02524 -0.19499 0.00964 -0.19240 0.01223 D38 D39 D40 D41 D42 1 0.17443 0.04218 0.08935 -0.02723 -0.15948 D43 D44 D45 D46 D47 1 -0.11231 0.01474 -0.09337 -0.17538 0.13712 D48 D49 D50 D51 D52 1 0.02901 -0.05300 0.09350 -0.01461 -0.09662 D53 D54 D55 1 -0.06510 0.05753 -0.03275 RFO step: Lambda0=2.697332506D-06 Lambda=-2.52914724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00885406 RMS(Int)= 0.00003564 Iteration 2 RMS(Cart)= 0.00009134 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66225 0.00007 0.00000 -0.00009 -0.00009 2.66216 R2 2.06542 -0.00003 0.00000 -0.00007 -0.00007 2.06535 R3 2.81393 0.00005 0.00000 0.00008 0.00008 2.81401 R4 2.06482 -0.00007 0.00000 0.00005 0.00005 2.06487 R5 2.81452 -0.00017 0.00000 -0.00039 -0.00038 2.81414 R6 4.25548 -0.00127 0.00000 -0.02683 -0.02683 4.22865 R7 2.30648 0.00004 0.00000 -0.00001 -0.00001 2.30647 R8 2.66238 0.00012 0.00000 0.00033 0.00033 2.66271 R9 2.30646 0.00005 0.00000 0.00005 0.00005 2.30651 R10 2.66259 0.00002 0.00000 -0.00002 -0.00002 2.66257 R11 2.63297 0.00004 0.00000 0.00015 0.00015 2.63312 R12 2.81765 -0.00016 0.00000 -0.00026 -0.00026 2.81740 R13 2.08323 -0.00004 0.00000 -0.00006 -0.00006 2.08317 R14 2.64051 -0.00026 0.00000 -0.00066 -0.00066 2.63986 R15 2.07979 0.00001 0.00000 0.00006 0.00006 2.07985 R16 2.63267 0.00021 0.00000 0.00009 0.00009 2.63275 R17 2.07981 0.00001 0.00000 0.00007 0.00007 2.07988 R18 2.81732 -0.00009 0.00000 -0.00018 -0.00018 2.81714 R19 2.08305 0.00008 0.00000 0.00003 0.00003 2.08308 R20 2.87754 0.00007 0.00000 0.00008 0.00008 2.87762 R21 2.12096 0.00001 0.00000 0.00069 0.00069 2.12166 R22 2.12779 -0.00002 0.00000 -0.00030 -0.00030 2.12750 R23 2.12780 0.00001 0.00000 -0.00005 -0.00005 2.12775 R24 2.12155 -0.00058 0.00000 -0.00049 -0.00049 2.12106 A1 2.20202 -0.00002 0.00000 -0.00029 -0.00030 2.20172 A2 1.86812 -0.00021 0.00000 -0.00036 -0.00036 1.86776 A3 2.10206 0.00022 0.00000 -0.00065 -0.00065 2.10140 A4 2.19750 0.00009 0.00000 0.00063 0.00063 2.19813 A5 1.86651 0.00027 0.00000 0.00061 0.00061 1.86713 A6 2.10375 -0.00022 0.00000 0.00086 0.00086 2.10461 A7 1.81663 -0.00226 0.00000 0.00911 0.00911 1.82574 A8 2.35204 0.00001 0.00000 0.00030 0.00030 2.35234 A9 1.90258 0.00002 0.00000 -0.00005 -0.00005 1.90253 A10 2.02850 -0.00003 0.00000 -0.00025 -0.00025 2.02825 A11 2.35185 0.00008 0.00000 0.00023 0.00023 2.35208 A12 1.90325 -0.00015 0.00000 -0.00035 -0.00035 1.90290 A13 2.02802 0.00006 0.00000 0.00015 0.00015 2.02817 A14 1.88423 0.00006 0.00000 0.00016 0.00016 1.88439 A15 2.09301 -0.00006 0.00000 -0.00079 -0.00080 2.09221 A16 2.09279 0.00007 0.00000 0.00056 0.00057 2.09336 A17 2.02774 0.00003 0.00000 0.00007 0.00008 2.02782 A18 2.06254 0.00014 0.00000 -0.00005 -0.00005 2.06249 A19 2.10729 -0.00005 0.00000 0.00007 0.00007 2.10736 A20 2.10031 -0.00009 0.00000 -0.00002 -0.00002 2.10029 A21 2.06276 -0.00004 0.00000 0.00068 0.00068 2.06344 A22 2.10061 0.00000 0.00000 -0.00017 -0.00017 2.10044 A23 2.10723 0.00003 0.00000 -0.00036 -0.00036 2.10687 A24 2.09269 -0.00014 0.00000 0.00185 0.00183 2.09452 A25 2.09381 0.00006 0.00000 0.00000 -0.00001 2.09381 A26 2.02855 0.00007 0.00000 0.00031 0.00031 2.02886 A27 1.98136 0.00015 0.00000 0.00038 0.00036 1.98172 A28 1.92087 -0.00007 0.00000 -0.00234 -0.00233 1.91853 A29 1.87468 -0.00001 0.00000 0.00288 0.00288 1.87756 A30 1.91741 0.00010 0.00000 0.00145 0.00145 1.91887 A31 1.90470 -0.00012 0.00000 -0.00006 -0.00006 1.90465 A32 1.86039 -0.00007 0.00000 -0.00245 -0.00245 1.85794 A33 1.98162 -0.00009 0.00000 0.00002 0.00000 1.98162 A34 1.87652 0.00012 0.00000 -0.00059 -0.00059 1.87593 A35 1.91812 0.00000 0.00000 -0.00090 -0.00090 1.91723 A36 1.90548 0.00001 0.00000 -0.00029 -0.00029 1.90519 A37 1.92154 -0.00016 0.00000 -0.00072 -0.00071 1.92083 A38 1.85574 0.00015 0.00000 0.00269 0.00268 1.85843 A39 1.74423 -0.00298 0.00000 0.00070 0.00070 1.74493 D1 -0.00801 0.00006 0.00000 0.00783 0.00783 -0.00018 D2 -2.64703 -0.00016 0.00000 0.00335 0.00335 -2.64369 D3 2.63933 0.00010 0.00000 0.00495 0.00495 2.64428 D4 0.00031 -0.00012 0.00000 0.00047 0.00047 0.00077 D5 -3.12169 -0.00005 0.00000 -0.00115 -0.00115 -3.12284 D6 0.00674 0.00010 0.00000 -0.00062 -0.00062 0.00612 D7 -0.44037 -0.00009 0.00000 -0.00372 -0.00372 -0.44409 D8 2.68806 0.00006 0.00000 -0.00319 -0.00319 2.68488 D9 1.27107 -0.00074 0.00000 0.00516 0.00516 1.27624 D10 -2.43499 -0.00035 0.00000 0.01012 0.01012 -2.42486 D11 3.12145 0.00020 0.00000 0.00281 0.00281 3.12426 D12 -0.00726 0.00011 0.00000 -0.00017 -0.00017 -0.00743 D13 0.44995 -0.00010 0.00000 -0.00131 -0.00131 0.44864 D14 -2.67876 -0.00019 0.00000 -0.00428 -0.00428 -2.68305 D15 0.34060 -0.00086 0.00000 -0.01073 -0.01073 0.32987 D16 -0.01129 -0.00002 0.00000 0.00051 0.00051 -0.01077 D17 3.11989 0.00009 0.00000 0.00094 0.00094 3.12083 D18 0.01148 -0.00005 0.00000 -0.00022 -0.00022 0.01126 D19 -3.11992 -0.00012 0.00000 -0.00258 -0.00258 -3.12250 D20 0.58918 0.00005 0.00000 0.00077 0.00077 0.58995 D21 -2.72466 0.00009 0.00000 0.00079 0.00079 -2.72387 D22 -2.95941 0.00015 0.00000 0.00035 0.00035 -2.95907 D23 0.00993 0.00018 0.00000 0.00037 0.00037 0.01030 D24 -0.56366 -0.00013 0.00000 -0.00741 -0.00741 -0.57107 D25 1.54604 -0.00010 0.00000 -0.00817 -0.00818 1.53786 D26 -2.72435 0.00014 0.00000 -0.00579 -0.00579 -2.73014 D27 2.97030 -0.00024 0.00000 -0.00712 -0.00712 2.96318 D28 -1.20319 -0.00020 0.00000 -0.00789 -0.00789 -1.21108 D29 0.80960 0.00004 0.00000 -0.00550 -0.00550 0.80410 D30 0.00110 0.00008 0.00000 0.00048 0.00048 0.00157 D31 2.97416 0.00002 0.00000 0.00142 0.00143 2.97559 D32 -2.96896 0.00004 0.00000 0.00045 0.00045 -2.96851 D33 0.00410 -0.00001 0.00000 0.00139 0.00139 0.00550 D34 -0.59144 -0.00001 0.00000 0.00468 0.00469 -0.58676 D35 2.95276 0.00001 0.00000 -0.00145 -0.00145 2.95131 D36 2.71934 0.00005 0.00000 0.00371 0.00371 2.72306 D37 -0.01964 0.00006 0.00000 -0.00242 -0.00242 -0.02206 D38 0.56569 -0.00010 0.00000 -0.01121 -0.01121 0.55447 D39 2.72288 0.00009 0.00000 -0.01083 -0.01084 2.71204 D40 -1.54159 -0.00004 0.00000 -0.01336 -0.01337 -1.55495 D41 -2.96397 -0.00011 0.00000 -0.00539 -0.00539 -2.96936 D42 -0.80678 0.00008 0.00000 -0.00501 -0.00501 -0.81179 D43 1.21194 -0.00005 0.00000 -0.00754 -0.00754 1.20440 D44 -0.00094 0.00015 0.00000 0.01178 0.01178 0.01084 D45 -2.09427 0.00006 0.00000 0.01272 0.01272 -2.08154 D46 2.15789 -0.00004 0.00000 0.01006 0.01006 2.16795 D47 -2.16001 0.00006 0.00000 0.01347 0.01347 -2.14655 D48 2.02984 -0.00003 0.00000 0.01441 0.01441 2.04425 D49 -0.00118 -0.00013 0.00000 0.01174 0.01174 0.01056 D50 2.08934 0.00016 0.00000 0.01563 0.01563 2.10497 D51 -0.00399 0.00006 0.00000 0.01657 0.01657 0.01258 D52 -2.03502 -0.00003 0.00000 0.01391 0.01391 -2.02111 D53 0.59392 -0.00035 0.00000 0.00650 0.00649 0.60041 D54 -1.60140 -0.00012 0.00000 0.00763 0.00764 -1.59376 D55 2.61985 -0.00013 0.00000 0.00682 0.00682 2.62667 Item Value Threshold Converged? Maximum Force 0.002985 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.035316 0.001800 NO RMS Displacement 0.008857 0.001200 NO Predicted change in Energy=-1.134842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747000 1.053616 -0.280935 2 6 0 -0.658735 0.961708 -0.287699 3 1 0 1.447162 0.219780 -0.186046 4 1 0 -1.241790 0.041859 -0.198928 5 6 0 1.109064 2.253941 -1.084410 6 8 0 2.158230 2.783200 -1.414304 7 6 0 -1.165377 2.104894 -1.096457 8 8 0 -2.271197 2.494027 -1.436294 9 8 0 -0.070762 2.866166 -1.551954 10 6 0 -1.363645 1.553276 1.669195 11 6 0 -0.779130 2.818098 1.678871 12 6 0 0.615355 2.900135 1.691395 13 6 0 1.345249 1.713440 1.691594 14 6 0 0.813998 0.511529 2.395563 15 6 0 -0.706356 0.425892 2.390142 16 1 0 -2.445618 1.448573 1.485933 17 1 0 -1.387634 3.720372 1.514660 18 1 0 1.116773 3.868499 1.542316 19 1 0 2.433965 1.736637 1.520536 20 1 0 1.251604 -0.419644 1.946180 21 1 0 -1.081012 0.439075 3.451858 22 1 0 -1.035210 -0.552212 1.948568 23 1 0 1.177371 0.552885 3.460329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408753 0.000000 3 H 1.092938 2.235083 0.000000 4 H 2.232860 1.092682 2.694863 0.000000 5 C 1.489108 2.330178 2.249261 3.347223 0.000000 6 O 2.503508 3.538696 2.930078 4.533456 1.220530 7 C 2.329688 1.489178 3.347815 2.251113 2.279352 8 O 3.538241 2.503459 4.534481 2.933237 3.406997 9 O 2.359992 2.360299 3.342627 3.343455 1.409045 10 C 2.916760 2.162472 3.622260 2.406058 3.766639 11 C 3.046852 2.707043 3.896864 3.383443 3.394006 12 C 2.705004 3.049200 3.376535 3.897699 2.892475 13 C 2.164288 2.915246 2.401445 3.614005 2.837979 14 C 2.731664 3.093784 2.674083 3.343387 3.902983 15 C 3.104985 2.731336 3.364055 2.671602 4.325509 16 H 3.670235 2.564324 4.411257 2.503358 4.459938 17 H 3.859069 3.374910 4.814833 4.060679 3.890898 18 H 3.374098 3.866629 4.050869 4.820573 3.083269 19 H 2.560794 3.665382 2.487379 4.397727 2.967947 20 H 2.717565 3.247729 2.234613 3.321369 4.043866 21 H 4.201552 3.799441 4.435550 3.675850 5.354242 22 H 3.275002 2.726642 3.363736 2.237707 4.655251 23 H 3.799080 4.193583 3.671485 4.416294 4.853135 6 7 8 9 10 6 O 0.000000 7 C 3.406976 0.000000 8 O 4.438910 1.220554 0.000000 9 O 2.234779 1.408969 2.234676 0.000000 10 C 4.839864 2.827087 3.369381 3.710933 0.000000 11 C 4.265798 2.891417 3.469227 3.307918 1.393388 12 C 3.469799 3.402284 4.275459 3.315301 2.393944 13 C 3.384070 3.772229 4.844759 3.722159 2.713718 14 C 4.634925 4.318673 5.303947 4.680812 2.520908 15 C 5.313808 3.896937 4.622502 4.679640 1.490902 16 H 5.602501 2.956097 3.108506 4.108317 1.102367 17 H 4.693642 3.078489 3.315529 3.444987 2.172732 18 H 3.317244 3.909173 4.715891 3.462573 3.395414 19 H 3.128036 4.465370 5.608479 4.121855 3.804940 20 H 4.730014 4.633868 5.686892 4.978166 3.287653 21 H 6.298186 4.844506 5.434464 5.652390 2.121135 22 H 5.712437 4.043430 4.718530 4.986894 2.149185 23 H 5.449628 5.353644 6.295838 5.659690 3.265840 11 12 13 14 15 11 C 0.000000 12 C 1.396952 0.000000 13 C 2.394456 1.393194 0.000000 14 C 2.893435 2.498149 1.490768 0.000000 15 C 2.496768 2.890855 2.520879 1.522773 0.000000 16 H 2.165643 3.393937 3.805671 3.511492 2.210996 17 H 1.100609 2.171633 3.395252 3.989968 3.476234 18 H 2.171736 1.100624 2.172271 3.476917 3.986747 19 H 3.393907 2.165701 1.102316 2.211528 3.512247 20 H 3.831228 3.389788 2.150263 1.122732 2.178449 21 H 2.982343 3.468964 3.257189 2.170731 1.125959 22 H 3.390767 3.835257 3.296331 2.179660 1.122417 23 H 3.483200 2.992420 2.122145 1.125824 2.170220 16 17 18 19 20 16 H 0.000000 17 H 2.506237 0.000000 18 H 4.306954 2.508937 0.000000 19 H 4.888201 4.305794 2.506053 0.000000 20 H 4.167915 4.928643 4.309229 2.495736 0.000000 21 H 2.597325 3.822782 4.498617 4.215298 2.906126 22 H 2.491269 4.308996 4.933432 4.178183 2.290654 23 H 4.222150 4.516399 3.830893 2.596747 1.801103 21 22 23 21 H 0.000000 22 H 1.801286 0.000000 23 H 2.261265 2.898651 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 0.280341 -0.705815 -1.025659 2 6 0 0.276108 0.702931 -1.026392 3 1 0 -0.133771 -1.352185 -1.803625 4 1 0 -0.142717 1.342662 -1.806959 5 6 0 1.470557 -1.137575 -0.241815 6 8 0 1.957505 -2.215824 0.058108 7 6 0 1.464601 1.141768 -0.243731 8 8 0 1.944955 2.223068 0.055940 9 8 0 2.154521 0.004328 0.220418 10 6 0 -1.301198 1.354295 0.301808 11 6 0 -0.843577 0.690430 1.438203 12 6 0 -0.848205 -0.706504 1.432679 13 6 0 -1.308100 -1.359393 0.291092 14 6 0 -2.403853 -0.757958 -0.521307 15 6 0 -2.404998 0.764763 -0.508664 16 1 0 -1.152352 2.442062 0.202707 17 1 0 -0.341048 1.241488 2.247611 18 1 0 -0.353844 -1.267406 2.240372 19 1 0 -1.159630 -2.446085 0.180827 20 1 0 -2.346072 -1.132096 -1.578288 21 1 0 -3.376880 1.129967 -0.072940 22 1 0 -2.358974 1.158439 -1.558769 23 1 0 -3.380615 -1.131082 -0.103943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581654 0.8572343 0.6504337 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 422.4985569429 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= 12.486655 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.423866 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.305814 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= -1.442244 Diff=-0.136D+00 RMSDP= 0.282D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= -1.403087 Diff= 0.392D-01 RMSDP= 0.119D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= -1.403447 Diff=-0.360D-03 RMSDP= 0.117D-03. It= 7 PL= 0.415D-04 DiagD=F ESCF= -1.403665 Diff=-0.218D-03 RMSDP= 0.154D-04. It= 8 PL= 0.318D-04 DiagD=F ESCF= -1.403568 Diff= 0.970D-04 RMSDP= 0.112D-04. It= 9 PL= 0.212D-04 DiagD=F ESCF= -1.403570 Diff=-0.203D-05 RMSDP= 0.196D-04. It= 10 PL= 0.705D-05 DiagD=F ESCF= -1.403574 Diff=-0.412D-05 RMSDP= 0.351D-05. It= 11 PL= 0.584D-05 DiagD=F ESCF= -1.403572 Diff= 0.183D-05 RMSDP= 0.264D-05. 3-point extrapolation. It= 12 PL= 0.434D-05 DiagD=F ESCF= -1.403572 Diff=-0.110D-06 RMSDP= 0.735D-05. It= 13 PL= 0.181D-04 DiagD=F ESCF= -1.403572 Diff=-0.415D-07 RMSDP= 0.301D-05. It= 14 PL= 0.474D-05 DiagD=F ESCF= -1.403572 Diff= 0.844D-07 RMSDP= 0.227D-05. It= 15 PL= 0.365D-05 DiagD=F ESCF= -1.403572 Diff=-0.813D-07 RMSDP= 0.704D-05. It= 16 PL= 0.381D-06 DiagD=F ESCF= -1.403573 Diff=-0.445D-06 RMSDP= 0.440D-07. It= 17 PL= 0.192D-06 DiagD=F ESCF= -1.403573 Diff= 0.338D-06 RMSDP= 0.305D-07. Energy= -0.051581350945 NIter= 18. Dipole moment= -2.306135 -0.007547 -0.758407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103713 -0.000074266 0.000269261 2 6 0.000296002 0.000134230 0.000005089 3 1 -0.000037672 -0.000002995 0.000181570 4 1 -0.000335811 0.000062577 0.000299219 5 6 -0.000121941 0.000005588 -0.000000645 6 8 -0.000024186 0.000040506 0.000084127 7 6 -0.000077978 0.000010417 0.000067214 8 8 0.000007677 0.000005644 0.000010629 9 8 0.000035007 -0.000028006 -0.000032559 10 6 0.000002052 0.000152212 0.000362674 11 6 -0.000135668 -0.000276801 -0.000212653 12 6 0.000296059 -0.000061681 0.000144456 13 6 -0.000102585 0.000040041 -0.000175000 14 6 0.000059153 -0.000075259 -0.000621690 15 6 -0.000275572 0.000189320 -0.000644194 16 1 0.000056998 -0.000052477 -0.000299502 17 1 -0.000020946 0.000004830 0.000125608 18 1 -0.000004651 -0.000003980 -0.000070994 19 1 0.000030585 0.000018812 0.000103925 20 1 -0.000094099 -0.000010992 0.000169992 21 1 0.000068949 0.000018866 0.000025648 22 1 0.000265582 -0.000217209 0.000169835 23 1 0.000009331 0.000120624 0.000037990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644194 RMS 0.000177791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002983725 RMS 0.000375121 Search for a saddle point. Step number 48 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 23 25 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.17456 0.00151 0.00590 0.01141 0.01329 Eigenvalues --- 0.01401 0.01612 0.02115 0.02343 0.02857 Eigenvalues --- 0.03009 0.03601 0.04205 0.04408 0.05100 Eigenvalues --- 0.05564 0.05971 0.06172 0.07905 0.08619 Eigenvalues --- 0.09329 0.09897 0.10376 0.10780 0.11260 Eigenvalues --- 0.11368 0.11594 0.12335 0.13794 0.15256 Eigenvalues --- 0.17053 0.17573 0.19745 0.22748 0.29018 Eigenvalues --- 0.29477 0.30517 0.30864 0.31909 0.32957 Eigenvalues --- 0.33288 0.34289 0.35390 0.35799 0.36550 Eigenvalues --- 0.36832 0.38254 0.39250 0.40167 0.41590 Eigenvalues --- 0.42583 0.45055 0.48352 0.54190 0.62578 Eigenvalues --- 0.71677 0.76059 0.92495 1.10963 1.19175 Eigenvalues --- 1.20961 1.49834 5.592211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23986 0.02763 0.00507 -0.00653 0.01656 R6 R7 R8 R9 R10 1 -0.01699 0.00451 -0.01178 0.00469 -0.00015 R11 R12 R13 R14 R15 1 0.21779 0.05291 0.01599 -0.20833 -0.00517 R16 R17 R18 R19 R20 1 0.19453 0.00015 0.04198 0.00353 -0.04337 R21 R22 R23 R24 A1 1 0.00470 -0.00851 -0.01100 -0.01085 -0.01091 A2 A3 A4 A5 A6 1 -0.01506 -0.08232 -0.06853 -0.06629 0.06517 A7 A8 A9 A10 A11 1 -0.20172 -0.01883 0.01694 0.00138 -0.02331 A12 A13 A14 A15 A16 1 0.04039 -0.01754 0.02355 -0.01146 -0.04288 A17 A18 A19 A20 A21 1 -0.03017 -0.07261 0.00158 0.06554 -0.02159 A22 A23 A24 A25 A26 1 0.05564 -0.03375 -0.00127 -0.04528 -0.02357 A27 A28 A29 A30 A31 1 -0.06344 -0.03409 0.06229 -0.05572 0.07178 A32 A33 A34 A35 A36 1 0.02915 -0.02440 0.06798 -0.14062 0.05423 A37 A38 A39 D1 D2 1 0.01021 0.04009 -0.10984 0.11124 0.23255 D3 D4 D5 D6 D7 1 -0.13482 -0.01351 0.08864 0.03477 -0.11753 D8 D9 D10 D11 D12 1 -0.17140 0.16321 -0.01328 -0.07347 -0.01197 D13 D14 D15 D16 D17 1 0.08307 0.14457 -0.10176 -0.04244 -0.08525 D18 D19 D20 D21 D22 1 0.03423 0.08301 0.18625 0.15670 -0.05598 D23 D24 D25 D26 D27 1 -0.08553 -0.20009 -0.09990 -0.08829 0.03645 D28 D29 D30 D31 D32 1 0.13664 0.14825 0.00785 0.00638 0.04375 D33 D34 D35 D36 D37 1 0.04229 -0.20013 0.00656 -0.20760 -0.00091 D38 D39 D40 D41 D42 1 0.17317 0.02814 0.07928 -0.03114 -0.17616 D43 D44 D45 D46 D47 1 -0.12502 0.01658 -0.09196 -0.17773 0.14983 D48 D49 D50 D51 D52 1 0.04130 -0.04448 0.10487 -0.00367 -0.08945 D53 D54 D55 1 -0.06992 0.05377 -0.03914 RFO step: Lambda0=1.168783986D-06 Lambda=-6.80443452D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242446 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66216 -0.00006 0.00000 0.00011 0.00011 2.66227 R2 2.06535 -0.00001 0.00000 0.00002 0.00002 2.06538 R3 2.81401 0.00000 0.00000 0.00010 0.00010 2.81410 R4 2.06487 0.00013 0.00000 0.00060 0.00060 2.06547 R5 2.81414 -0.00005 0.00000 0.00006 0.00006 2.81419 R6 4.22865 -0.00079 0.00000 -0.00784 -0.00784 4.22082 R7 2.30647 -0.00003 0.00000 0.00001 0.00001 2.30648 R8 2.66271 0.00001 0.00000 -0.00022 -0.00022 2.66249 R9 2.30651 -0.00001 0.00000 0.00000 0.00000 2.30651 R10 2.66257 -0.00001 0.00000 -0.00005 -0.00005 2.66251 R11 2.63312 -0.00016 0.00000 -0.00025 -0.00025 2.63287 R12 2.81740 -0.00008 0.00000 -0.00008 -0.00008 2.81732 R13 2.08317 0.00000 0.00000 0.00007 0.00007 2.08324 R14 2.63986 0.00020 0.00000 0.00043 0.00043 2.64029 R15 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07983 R16 2.63275 -0.00017 0.00000 -0.00008 -0.00008 2.63267 R17 2.07988 0.00000 0.00000 -0.00003 -0.00003 2.07985 R18 2.81714 -0.00008 0.00000 -0.00013 -0.00013 2.81701 R19 2.08308 0.00001 0.00000 0.00002 0.00002 2.08309 R20 2.87762 -0.00001 0.00000 -0.00003 -0.00003 2.87760 R21 2.12166 -0.00010 0.00000 -0.00029 -0.00029 2.12136 R22 2.12750 0.00004 0.00000 0.00021 0.00021 2.12771 R23 2.12775 0.00000 0.00000 -0.00003 -0.00003 2.12772 R24 2.12106 -0.00039 0.00000 -0.00002 -0.00002 2.12104 A1 2.20172 0.00000 0.00000 -0.00031 -0.00031 2.20141 A2 1.86776 -0.00013 0.00000 -0.00012 -0.00012 1.86764 A3 2.10140 0.00018 0.00000 0.00038 0.00038 2.10179 A4 2.19813 0.00002 0.00000 0.00099 0.00099 2.19912 A5 1.86713 0.00016 0.00000 -0.00008 -0.00008 1.86704 A6 2.10461 -0.00005 0.00000 0.00007 0.00007 2.10468 A7 1.82574 -0.00215 0.00000 -0.00085 -0.00085 1.82490 A8 2.35234 -0.00003 0.00000 -0.00020 -0.00020 2.35214 A9 1.90253 0.00007 0.00000 0.00018 0.00018 1.90271 A10 2.02825 -0.00003 0.00000 0.00003 0.00003 2.02828 A11 2.35208 0.00004 0.00000 -0.00013 -0.00013 2.35194 A12 1.90290 -0.00008 0.00000 0.00013 0.00013 1.90303 A13 2.02817 0.00004 0.00000 0.00000 0.00000 2.02817 A14 1.88439 -0.00001 0.00000 -0.00010 -0.00010 1.88429 A15 2.09221 -0.00005 0.00000 0.00067 0.00067 2.09288 A16 2.09336 0.00003 0.00000 -0.00010 -0.00010 2.09326 A17 2.02782 0.00006 0.00000 0.00020 0.00020 2.02802 A18 2.06249 0.00007 0.00000 0.00027 0.00027 2.06276 A19 2.10736 -0.00003 0.00000 -0.00007 -0.00007 2.10729 A20 2.10029 -0.00003 0.00000 -0.00010 -0.00010 2.10019 A21 2.06344 -0.00005 0.00000 -0.00016 -0.00016 2.06328 A22 2.10044 0.00002 0.00000 0.00002 0.00002 2.10046 A23 2.10687 0.00002 0.00000 0.00021 0.00021 2.10708 A24 2.09452 -0.00007 0.00000 -0.00040 -0.00040 2.09411 A25 2.09381 0.00004 0.00000 -0.00002 -0.00002 2.09379 A26 2.02886 0.00001 0.00000 0.00005 0.00005 2.02890 A27 1.98172 0.00011 0.00000 -0.00004 -0.00004 1.98168 A28 1.91853 0.00006 0.00000 0.00136 0.00136 1.91989 A29 1.87756 -0.00008 0.00000 -0.00084 -0.00084 1.87672 A30 1.91887 -0.00008 0.00000 -0.00126 -0.00126 1.91761 A31 1.90465 -0.00003 0.00000 0.00052 0.00052 1.90517 A32 1.85794 0.00002 0.00000 0.00028 0.00028 1.85822 A33 1.98162 -0.00006 0.00000 0.00032 0.00031 1.98193 A34 1.87593 0.00004 0.00000 -0.00003 -0.00003 1.87590 A35 1.91723 0.00003 0.00000 0.00026 0.00027 1.91749 A36 1.90519 0.00009 0.00000 0.00030 0.00031 1.90550 A37 1.92083 -0.00024 0.00000 -0.00089 -0.00089 1.91994 A38 1.85843 0.00017 0.00000 0.00004 0.00004 1.85847 A39 1.74493 -0.00298 0.00000 0.00255 0.00255 1.74748 D1 -0.00018 0.00006 0.00000 0.00199 0.00199 0.00181 D2 -2.64369 -0.00020 0.00000 0.00003 0.00003 -2.64365 D3 2.64428 0.00020 0.00000 0.00202 0.00202 2.64630 D4 0.00077 -0.00006 0.00000 0.00006 0.00006 0.00083 D5 -3.12284 -0.00007 0.00000 -0.00145 -0.00145 -3.12429 D6 0.00612 0.00002 0.00000 -0.00071 -0.00071 0.00541 D7 -0.44409 0.00001 0.00000 -0.00165 -0.00165 -0.44574 D8 2.68488 0.00010 0.00000 -0.00091 -0.00091 2.68396 D9 1.27624 -0.00077 0.00000 -0.00553 -0.00553 1.27071 D10 -2.42486 -0.00042 0.00000 -0.00331 -0.00331 -2.42818 D11 3.12426 0.00011 0.00000 -0.00007 -0.00007 3.12419 D12 -0.00743 0.00008 0.00000 0.00061 0.00061 -0.00682 D13 0.44864 -0.00016 0.00000 -0.00223 -0.00223 0.44642 D14 -2.68305 -0.00018 0.00000 -0.00154 -0.00154 -2.68459 D15 0.32987 -0.00077 0.00000 0.00681 0.00681 0.33668 D16 -0.01077 0.00003 0.00000 0.00109 0.00109 -0.00968 D17 3.12083 0.00011 0.00000 0.00168 0.00168 3.12250 D18 0.01126 -0.00007 0.00000 -0.00106 -0.00106 0.01020 D19 -3.12250 -0.00009 0.00000 -0.00051 -0.00051 -3.12301 D20 0.58995 0.00004 0.00000 -0.00203 -0.00203 0.58793 D21 -2.72387 0.00006 0.00000 -0.00140 -0.00140 -2.72527 D22 -2.95907 0.00017 0.00000 0.00016 0.00016 -2.95891 D23 0.01030 0.00019 0.00000 0.00079 0.00079 0.01108 D24 -0.57107 -0.00009 0.00000 0.00458 0.00458 -0.56648 D25 1.53786 0.00001 0.00000 0.00514 0.00514 1.54300 D26 -2.73014 0.00024 0.00000 0.00531 0.00531 -2.72483 D27 2.96318 -0.00021 0.00000 0.00255 0.00255 2.96572 D28 -1.21108 -0.00011 0.00000 0.00311 0.00311 -1.20798 D29 0.80410 0.00012 0.00000 0.00328 0.00328 0.80738 D30 0.00157 0.00006 0.00000 0.00011 0.00011 0.00168 D31 2.97559 -0.00001 0.00000 0.00063 0.00063 2.97621 D32 -2.96851 0.00004 0.00000 -0.00052 -0.00052 -2.96903 D33 0.00550 -0.00002 0.00000 0.00000 0.00000 0.00550 D34 -0.58676 -0.00004 0.00000 -0.00082 -0.00082 -0.58758 D35 2.95131 0.00002 0.00000 0.00024 0.00024 2.95155 D36 2.72306 0.00002 0.00000 -0.00132 -0.00132 2.72174 D37 -0.02206 0.00008 0.00000 -0.00026 -0.00026 -0.02232 D38 0.55447 -0.00001 0.00000 0.00347 0.00347 0.55794 D39 2.71204 0.00002 0.00000 0.00283 0.00283 2.71488 D40 -1.55495 0.00002 0.00000 0.00342 0.00342 -1.55154 D41 -2.96936 -0.00005 0.00000 0.00244 0.00244 -2.96692 D42 -0.81179 -0.00003 0.00000 0.00180 0.00180 -0.80999 D43 1.20440 -0.00003 0.00000 0.00239 0.00239 1.20679 D44 0.01084 0.00009 0.00000 -0.00498 -0.00498 0.00586 D45 -2.08154 0.00001 0.00000 -0.00536 -0.00536 -2.08690 D46 2.16795 -0.00011 0.00000 -0.00508 -0.00508 2.16287 D47 -2.14655 -0.00001 0.00000 -0.00577 -0.00577 -2.15232 D48 2.04425 -0.00008 0.00000 -0.00615 -0.00615 2.03811 D49 0.01056 -0.00020 0.00000 -0.00587 -0.00587 0.00469 D50 2.10497 0.00003 0.00000 -0.00570 -0.00570 2.09927 D51 0.01258 -0.00004 0.00000 -0.00608 -0.00608 0.00650 D52 -2.02111 -0.00016 0.00000 -0.00580 -0.00580 -2.02691 D53 0.60041 -0.00008 0.00000 -0.00406 -0.00406 0.59635 D54 -1.59376 0.00015 0.00000 -0.00402 -0.00402 -1.59778 D55 2.62667 0.00007 0.00000 -0.00394 -0.00394 2.62273 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.009501 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy=-2.818109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745612 1.052189 -0.280375 2 6 0 -0.660274 0.961750 -0.287903 3 1 0 1.444600 0.217333 -0.185653 4 1 0 -1.245439 0.042945 -0.198309 5 6 0 1.109173 2.252745 -1.082924 6 8 0 2.159085 2.781761 -1.410852 7 6 0 -1.165209 2.106019 -1.096253 8 8 0 -2.270472 2.496428 -1.436432 9 8 0 -0.069598 2.865995 -1.551431 10 6 0 -1.363706 1.553244 1.670038 11 6 0 -0.779273 2.817967 1.678642 12 6 0 0.615426 2.900438 1.690098 13 6 0 1.345463 1.713883 1.690229 14 6 0 0.814935 0.512850 2.396090 15 6 0 -0.705272 0.425059 2.388595 16 1 0 -2.445827 1.448513 1.487460 17 1 0 -1.388081 3.720130 1.515001 18 1 0 1.116450 3.868948 1.540748 19 1 0 2.434091 1.737203 1.518576 20 1 0 1.253177 -0.419449 1.950066 21 1 0 -1.081523 0.434394 3.449770 22 1 0 -1.031239 -0.552510 1.943733 23 1 0 1.177208 0.557912 3.461198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408812 0.000000 3 H 1.092950 2.234973 0.000000 4 H 2.233739 1.092999 2.695715 0.000000 5 C 1.489160 2.330164 2.249557 3.348127 0.000000 6 O 2.503458 3.538677 2.930510 4.534551 1.220537 7 C 2.329689 1.489208 3.347750 2.251447 2.279148 8 O 3.538228 2.503416 4.534367 2.933124 3.406809 9 O 2.360094 2.360413 3.342687 3.344122 1.408927 10 C 2.916228 2.162918 3.621440 2.405350 3.766062 11 C 3.046472 2.706843 3.896730 3.382455 3.392926 12 C 2.704762 3.049330 3.377133 3.897969 2.890146 13 C 2.163548 2.915767 2.401754 3.615437 2.834887 14 C 2.731145 3.095411 2.673800 3.346171 3.900941 15 C 3.101896 2.730148 3.360335 2.670181 4.322510 16 H 3.669822 2.564577 4.410276 2.501673 4.460009 17 H 3.859266 3.374733 4.815173 4.059244 3.890849 18 H 3.374632 3.866848 4.052460 4.820906 3.081528 19 H 2.560553 3.666032 2.488673 4.399676 2.964624 20 H 2.719964 3.252309 2.236835 3.327523 4.044797 21 H 4.199295 3.798126 4.432236 3.672681 5.352650 22 H 3.267861 2.722279 3.355104 2.233561 4.648814 23 H 3.798678 4.194661 3.672467 4.418869 4.850374 6 7 8 9 10 6 O 0.000000 7 C 3.406835 0.000000 8 O 4.438811 1.220552 0.000000 9 O 2.234700 1.408941 2.234648 0.000000 10 C 4.838511 2.827954 3.370752 3.711589 0.000000 11 C 4.263828 2.890650 3.468536 3.307463 1.393255 12 C 3.465957 3.400811 4.273970 3.313300 2.394222 13 C 3.379208 3.771171 4.843901 3.719962 2.714003 14 C 4.631144 4.319215 5.304954 4.680022 2.521120 15 C 5.309838 3.896324 4.622905 4.678254 1.490860 16 H 5.602051 2.957680 3.110951 4.109815 1.102402 17 H 4.692924 3.077933 3.314666 3.445424 2.172562 18 H 3.313760 3.907385 4.713666 3.460374 3.395640 19 H 3.122223 4.464115 5.607264 4.119171 3.805266 20 H 4.729078 4.637525 5.690941 4.980397 3.289074 21 H 6.295817 4.844344 5.435122 5.652317 2.121062 22 H 5.705153 4.040698 4.717758 4.982681 2.149336 23 H 5.444856 5.352935 6.295325 5.657580 3.264228 11 12 13 14 15 11 C 0.000000 12 C 1.397182 0.000000 13 C 2.394503 1.393150 0.000000 14 C 2.893060 2.497759 1.490697 0.000000 15 C 2.497102 2.891304 2.520773 1.522758 0.000000 16 H 2.165492 3.394174 3.805972 3.511929 2.211117 17 H 1.100601 2.171772 3.395291 3.989516 3.476620 18 H 2.171944 1.100610 2.172349 3.476480 3.987215 19 H 3.394022 2.165659 1.102325 2.211501 3.512016 20 H 3.832152 3.390569 2.151078 1.122576 2.177389 21 H 2.984908 3.472385 3.259346 2.170933 1.125942 22 H 3.390262 3.833887 3.293861 2.178986 1.122408 23 H 3.480398 2.989953 2.121534 1.125934 2.170681 16 17 18 19 20 16 H 0.000000 17 H 2.505958 0.000000 18 H 4.307106 2.509080 0.000000 19 H 4.888549 4.305928 2.506194 0.000000 20 H 4.169643 4.929669 4.310056 2.496375 0.000000 21 H 2.596233 3.825359 4.502401 4.217389 2.903271 22 H 2.492657 4.308898 4.931963 4.175172 2.288297 23 H 4.220805 4.513093 3.828156 2.596972 1.801257 21 22 23 21 H 0.000000 22 H 1.801293 0.000000 23 H 2.262134 2.900513 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 0.278640 -0.704619 -1.026718 2 6 0 0.276811 0.704191 -1.026686 3 1 0 -0.136431 -1.349590 -1.805351 4 1 0 -0.142058 1.346120 -1.805868 5 6 0 1.467939 -1.138680 -0.242655 6 8 0 1.952178 -2.217998 0.057837 7 6 0 1.465887 1.140467 -0.243423 8 8 0 1.947990 2.220811 0.056881 9 8 0 2.154221 0.001660 0.219640 10 6 0 -1.300602 1.355650 0.302067 11 6 0 -0.842227 0.691765 1.437985 12 6 0 -0.846838 -0.705400 1.432761 13 6 0 -1.307482 -1.358324 0.291549 14 6 0 -2.404421 -0.756974 -0.519181 15 6 0 -2.403227 0.765753 -0.509661 16 1 0 -1.151548 2.443419 0.202921 17 1 0 -0.339580 1.242903 2.247254 18 1 0 -0.352379 -1.266136 2.240491 19 1 0 -1.159325 -2.445077 0.181378 20 1 0 -2.350800 -1.131981 -1.575908 21 1 0 -3.375606 1.133680 -0.077395 22 1 0 -2.354000 1.156265 -1.560792 23 1 0 -3.380261 -1.128357 -0.097826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581000 0.8577855 0.6507631 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 422.5439631942 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= 12.484651 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424382 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306027 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442348 Diff=-0.136D+00 RMSDP= 0.282D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.403202 Diff= 0.391D-01 RMSDP= 0.119D-03. It= 6 PL= 0.643D-03 DiagD=F ESCF= -1.403559 Diff=-0.357D-03 RMSDP= 0.116D-03. It= 7 PL= 0.400D-04 DiagD=F ESCF= -1.403774 Diff=-0.215D-03 RMSDP= 0.148D-04. It= 8 PL= 0.285D-04 DiagD=F ESCF= -1.403678 Diff= 0.964D-04 RMSDP= 0.107D-04. It= 9 PL= 0.190D-04 DiagD=F ESCF= -1.403680 Diff=-0.186D-05 RMSDP= 0.181D-04. It= 10 PL= 0.693D-05 DiagD=F ESCF= -1.403683 Diff=-0.355D-05 RMSDP= 0.349D-05. It= 11 PL= 0.569D-05 DiagD=F ESCF= -1.403682 Diff= 0.148D-05 RMSDP= 0.263D-05. 3-point extrapolation. It= 12 PL= 0.423D-05 DiagD=F ESCF= -1.403682 Diff=-0.109D-06 RMSDP= 0.742D-05. It= 13 PL= 0.179D-04 DiagD=F ESCF= -1.403682 Diff=-0.399D-07 RMSDP= 0.298D-05. It= 14 PL= 0.460D-05 DiagD=F ESCF= -1.403682 Diff= 0.811D-07 RMSDP= 0.225D-05. It= 15 PL= 0.355D-05 DiagD=F ESCF= -1.403682 Diff=-0.799D-07 RMSDP= 0.711D-05. It= 16 PL= 0.363D-06 DiagD=F ESCF= -1.403682 Diff=-0.451D-06 RMSDP= 0.638D-07. It= 17 PL= 0.174D-06 DiagD=F ESCF= -1.403682 Diff= 0.346D-06 RMSDP= 0.459D-07. Energy= -0.051585374051 NIter= 18. Dipole moment= -2.305363 -0.003580 -0.758659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057284 -0.000110997 0.000130777 2 6 0.000308061 0.000088082 0.000031244 3 1 -0.000024725 0.000026343 0.000201811 4 1 -0.000156254 0.000239681 0.000193569 5 6 -0.000007100 -0.000050004 -0.000012461 6 8 0.000000757 0.000036326 0.000047791 7 6 -0.000138316 -0.000107621 0.000024977 8 8 -0.000007794 0.000025134 0.000019301 9 8 -0.000008108 0.000004785 0.000003333 10 6 0.000018001 0.000142917 0.000283914 11 6 0.000045892 -0.000230214 -0.000111992 12 6 0.000052549 -0.000059272 0.000160673 13 6 -0.000052937 0.000001299 -0.000143932 14 6 -0.000023560 -0.000040042 -0.000482272 15 6 -0.000310955 0.000219289 -0.000511897 16 1 0.000075834 -0.000063034 -0.000258744 17 1 -0.000015640 0.000012608 0.000116752 18 1 -0.000010091 -0.000010894 -0.000102662 19 1 0.000031347 0.000015896 0.000083859 20 1 0.000065388 -0.000000015 0.000104127 21 1 0.000093317 0.000015606 0.000039423 22 1 0.000169892 -0.000224252 0.000178310 23 1 -0.000048275 0.000068380 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511897 RMS 0.000145265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002118578 RMS 0.000260635 Search for a saddle point. Step number 49 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 23 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.17114 0.00143 0.00627 0.01162 0.01283 Eigenvalues --- 0.01418 0.01738 0.02093 0.02166 0.02844 Eigenvalues --- 0.03013 0.03591 0.04205 0.04408 0.05114 Eigenvalues --- 0.05564 0.05969 0.06202 0.07913 0.08609 Eigenvalues --- 0.09336 0.09914 0.10380 0.10753 0.11261 Eigenvalues --- 0.11383 0.11604 0.12335 0.13783 0.15258 Eigenvalues --- 0.17056 0.17576 0.19807 0.22673 0.29012 Eigenvalues --- 0.29481 0.30488 0.30778 0.31892 0.32955 Eigenvalues --- 0.33313 0.34258 0.35386 0.35786 0.36555 Eigenvalues --- 0.36831 0.38246 0.39291 0.40147 0.41609 Eigenvalues --- 0.42565 0.45035 0.48359 0.54198 0.62627 Eigenvalues --- 0.71630 0.75894 0.92428 1.10927 1.19175 Eigenvalues --- 1.20959 1.49836 5.562901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.23987 0.02778 0.00630 -0.00614 0.01508 R6 R7 R8 R9 R10 1 -0.03697 0.00448 -0.01252 0.00480 0.00029 R11 R12 R13 R14 R15 1 0.21679 0.05088 0.01566 -0.20926 -0.00527 R16 R17 R18 R19 R20 1 0.19597 0.00027 0.04251 0.00350 -0.04317 R21 R22 R23 R24 A1 1 0.00455 -0.00909 -0.01083 -0.00770 -0.01406 A2 A3 A4 A5 A6 1 -0.01663 -0.08142 -0.06054 -0.06493 0.06488 A7 A8 A9 A10 A11 1 -0.19606 -0.01996 0.01769 0.00176 -0.02287 A12 A13 A14 A15 A16 1 0.04025 -0.01786 0.02328 -0.01028 -0.04018 A17 A18 A19 A20 A21 1 -0.02935 -0.07380 0.00244 0.06625 -0.02059 A22 A23 A24 A25 A26 1 0.05717 -0.03535 -0.00290 -0.04780 -0.02250 A27 A28 A29 A30 A31 1 -0.06797 -0.03153 0.06622 -0.06088 0.07494 A32 A33 A34 A35 A36 1 0.02977 -0.02008 0.06412 -0.13936 0.05531 A37 A38 A39 D1 D2 1 0.00364 0.04391 -0.10313 0.12963 0.23381 D3 D4 D5 D6 D7 1 -0.12377 -0.01959 0.09141 0.03556 -0.12302 D8 D9 D10 D11 D12 1 -0.17886 0.15079 -0.00540 -0.06278 -0.00247 D13 D14 D15 D16 D17 1 0.07468 0.13499 -0.08968 -0.03724 -0.08162 D18 D19 D20 D21 D22 1 0.02520 0.07305 0.17992 0.15272 -0.05038 D23 D24 D25 D26 D27 1 -0.07758 -0.19226 -0.09062 -0.07595 0.03238 D28 D29 D30 D31 D32 1 0.13402 0.14869 0.01353 0.01814 0.04705 D33 D34 D35 D36 D37 1 0.05166 -0.20881 0.00582 -0.22267 -0.00803 D38 D39 D40 D41 D42 1 0.18313 0.02989 0.08539 -0.02962 -0.18286 D43 D44 D45 D46 D47 1 -0.12736 0.00696 -0.10031 -0.18750 0.14398 D48 D49 D50 D51 D52 1 0.03670 -0.05048 0.09947 -0.00780 -0.09499 D53 D54 D55 1 -0.07474 0.04702 -0.04578 RFO step: Lambda0=2.207464729D-07 Lambda=-6.21584169D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514046 RMS(Int)= 0.00001752 Iteration 2 RMS(Cart)= 0.00006835 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66227 -0.00015 0.00000 -0.00005 -0.00005 2.66222 R2 2.06538 -0.00002 0.00000 0.00008 0.00008 2.06546 R3 2.81410 0.00000 0.00000 0.00014 0.00014 2.81424 R4 2.06547 -0.00008 0.00000 -0.00011 -0.00011 2.06536 R5 2.81419 -0.00010 0.00000 -0.00012 -0.00012 2.81407 R6 4.22082 -0.00056 0.00000 -0.01130 -0.01130 4.20952 R7 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R8 2.66249 0.00008 0.00000 0.00004 0.00004 2.66253 R9 2.30651 0.00001 0.00000 0.00000 0.00000 2.30650 R10 2.66251 0.00002 0.00000 0.00015 0.00015 2.66267 R11 2.63287 -0.00015 0.00000 -0.00009 -0.00009 2.63278 R12 2.81732 -0.00010 0.00000 -0.00014 -0.00014 2.81718 R13 2.08324 -0.00003 0.00000 -0.00003 -0.00003 2.08321 R14 2.64029 -0.00002 0.00000 -0.00055 -0.00055 2.63975 R15 2.07983 0.00000 0.00000 0.00003 0.00003 2.07987 R16 2.63267 -0.00013 0.00000 0.00034 0.00034 2.63301 R17 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 R18 2.81701 -0.00009 0.00000 -0.00003 -0.00003 2.81698 R19 2.08309 0.00002 0.00000 0.00001 0.00001 2.08310 R20 2.87760 0.00003 0.00000 0.00017 0.00017 2.87776 R21 2.12136 -0.00002 0.00000 0.00001 0.00001 2.12137 R22 2.12771 -0.00001 0.00000 -0.00002 -0.00002 2.12769 R23 2.12772 0.00001 0.00000 -0.00009 -0.00009 2.12763 R24 2.12104 -0.00028 0.00000 0.00036 0.00036 2.12141 A1 2.20141 0.00001 0.00000 -0.00005 -0.00005 2.20136 A2 1.86764 -0.00010 0.00000 -0.00004 -0.00004 1.86760 A3 2.10179 0.00013 0.00000 -0.00028 -0.00028 2.10151 A4 2.19912 -0.00001 0.00000 0.00174 0.00174 2.20086 A5 1.86704 0.00020 0.00000 0.00015 0.00015 1.86719 A6 2.10468 -0.00012 0.00000 -0.00076 -0.00076 2.10392 A7 1.82490 -0.00136 0.00000 -0.00189 -0.00189 1.82301 A8 2.35214 0.00000 0.00000 -0.00008 -0.00008 2.35206 A9 1.90271 0.00001 0.00000 -0.00006 -0.00006 1.90265 A10 2.02828 -0.00001 0.00000 0.00014 0.00014 2.02842 A11 2.35194 0.00007 0.00000 0.00016 0.00016 2.35211 A12 1.90303 -0.00012 0.00000 -0.00009 -0.00009 1.90294 A13 2.02817 0.00005 0.00000 -0.00007 -0.00007 2.02809 A14 1.88429 0.00001 0.00000 0.00005 0.00005 1.88434 A15 2.09288 -0.00004 0.00000 0.00096 0.00095 2.09383 A16 2.09326 0.00004 0.00000 0.00033 0.00033 2.09359 A17 2.02802 0.00003 0.00000 -0.00003 -0.00002 2.02799 A18 2.06276 0.00007 0.00000 0.00021 0.00021 2.06297 A19 2.10729 -0.00003 0.00000 -0.00026 -0.00025 2.10704 A20 2.10019 -0.00004 0.00000 0.00011 0.00011 2.10030 A21 2.06328 0.00000 0.00000 -0.00008 -0.00008 2.06319 A22 2.10046 0.00000 0.00000 0.00011 0.00011 2.10057 A23 2.10708 0.00000 0.00000 -0.00002 -0.00002 2.10706 A24 2.09411 -0.00008 0.00000 -0.00137 -0.00138 2.09274 A25 2.09379 0.00003 0.00000 -0.00012 -0.00012 2.09367 A26 2.02890 0.00003 0.00000 0.00024 0.00024 2.02915 A27 1.98168 0.00008 0.00000 -0.00012 -0.00013 1.98154 A28 1.91989 -0.00003 0.00000 0.00016 0.00017 1.92006 A29 1.87672 -0.00003 0.00000 -0.00027 -0.00026 1.87646 A30 1.91761 0.00005 0.00000 0.00073 0.00073 1.91834 A31 1.90517 -0.00008 0.00000 -0.00036 -0.00035 1.90482 A32 1.85822 0.00000 0.00000 -0.00019 -0.00019 1.85804 A33 1.98193 -0.00006 0.00000 0.00006 0.00005 1.98198 A34 1.87590 0.00004 0.00000 0.00058 0.00059 1.87649 A35 1.91749 0.00004 0.00000 -0.00024 -0.00024 1.91725 A36 1.90550 0.00005 0.00000 -0.00018 -0.00018 1.90532 A37 1.91994 -0.00015 0.00000 -0.00064 -0.00064 1.91931 A38 1.85847 0.00010 0.00000 0.00049 0.00048 1.85895 A39 1.74748 -0.00212 0.00000 0.00410 0.00410 1.75158 D1 0.00181 -0.00002 0.00000 0.00098 0.00098 0.00279 D2 -2.64365 -0.00016 0.00000 -0.00100 -0.00100 -2.64466 D3 2.64630 0.00010 0.00000 0.00014 0.00014 2.64643 D4 0.00083 -0.00004 0.00000 -0.00185 -0.00185 -0.00102 D5 -3.12429 -0.00006 0.00000 0.00043 0.00043 -3.12386 D6 0.00541 0.00003 0.00000 0.00088 0.00088 0.00629 D7 -0.44574 0.00002 0.00000 -0.00028 -0.00028 -0.44602 D8 2.68396 0.00010 0.00000 0.00016 0.00016 2.68413 D9 1.27071 -0.00059 0.00000 -0.00945 -0.00945 1.26126 D10 -2.42818 -0.00035 0.00000 -0.00686 -0.00686 -2.43504 D11 3.12419 0.00008 0.00000 0.00249 0.00249 3.12668 D12 -0.00682 0.00005 0.00000 0.00225 0.00225 -0.00457 D13 0.44642 -0.00008 0.00000 -0.00019 -0.00019 0.44622 D14 -2.68459 -0.00011 0.00000 -0.00044 -0.00044 -2.68503 D15 0.33668 -0.00047 0.00000 0.01258 0.01258 0.34926 D16 -0.00968 0.00001 0.00000 0.00054 0.00053 -0.00914 D17 3.12250 0.00007 0.00000 0.00089 0.00089 3.12339 D18 0.01020 -0.00003 0.00000 -0.00169 -0.00169 0.00851 D19 -3.12301 -0.00006 0.00000 -0.00189 -0.00189 -3.12490 D20 0.58793 0.00005 0.00000 -0.00115 -0.00115 0.58678 D21 -2.72527 0.00006 0.00000 -0.00071 -0.00071 -2.72597 D22 -2.95891 0.00014 0.00000 0.00237 0.00237 -2.95654 D23 0.01108 0.00015 0.00000 0.00281 0.00281 0.01390 D24 -0.56648 -0.00007 0.00000 0.00718 0.00718 -0.55930 D25 1.54300 -0.00002 0.00000 0.00739 0.00739 1.55039 D26 -2.72483 0.00014 0.00000 0.00816 0.00816 -2.71666 D27 2.96572 -0.00016 0.00000 0.00372 0.00372 2.96945 D28 -1.20798 -0.00011 0.00000 0.00393 0.00393 -1.20404 D29 0.80738 0.00005 0.00000 0.00470 0.00470 0.81209 D30 0.00168 0.00003 0.00000 -0.00132 -0.00132 0.00037 D31 2.97621 -0.00002 0.00000 -0.00129 -0.00129 2.97492 D32 -2.96903 0.00002 0.00000 -0.00172 -0.00172 -2.97075 D33 0.00550 -0.00003 0.00000 -0.00169 -0.00169 0.00380 D34 -0.58758 -0.00002 0.00000 -0.00190 -0.00190 -0.58948 D35 2.95155 0.00004 0.00000 0.00160 0.00160 2.95316 D36 2.72174 0.00004 0.00000 -0.00194 -0.00193 2.71980 D37 -0.02232 0.00009 0.00000 0.00157 0.00157 -0.02075 D38 0.55794 -0.00003 0.00000 0.00782 0.00782 0.56577 D39 2.71488 0.00008 0.00000 0.00881 0.00881 2.72369 D40 -1.55154 0.00004 0.00000 0.00853 0.00853 -1.54300 D41 -2.96692 -0.00007 0.00000 0.00438 0.00438 -2.96254 D42 -0.80999 0.00003 0.00000 0.00537 0.00537 -0.80462 D43 1.20679 0.00000 0.00000 0.00509 0.00509 1.21188 D44 0.00586 0.00006 0.00000 -0.00988 -0.00989 -0.00402 D45 -2.08690 0.00002 0.00000 -0.01053 -0.01053 -2.09744 D46 2.16287 -0.00005 0.00000 -0.01065 -0.01065 2.15222 D47 -2.15232 0.00000 0.00000 -0.01057 -0.01057 -2.16289 D48 2.03811 -0.00004 0.00000 -0.01122 -0.01122 2.02689 D49 0.00469 -0.00011 0.00000 -0.01134 -0.01134 -0.00665 D50 2.09927 0.00002 0.00000 -0.01055 -0.01055 2.08871 D51 0.00650 -0.00003 0.00000 -0.01120 -0.01120 -0.00470 D52 -2.02691 -0.00009 0.00000 -0.01132 -0.01132 -2.03823 D53 0.59635 -0.00003 0.00000 -0.00749 -0.00749 0.58886 D54 -1.59778 0.00013 0.00000 -0.00694 -0.00693 -1.60472 D55 2.62273 0.00009 0.00000 -0.00666 -0.00666 2.61607 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.018402 0.001800 NO RMS Displacement 0.005119 0.001200 NO Predicted change in Energy=-3.004992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743250 1.049749 -0.279379 2 6 0 -0.662839 0.963059 -0.288148 3 1 0 1.439909 0.212958 -0.184072 4 1 0 -1.252109 0.046971 -0.198379 5 6 0 1.110720 2.248756 -1.082596 6 8 0 2.162374 2.774463 -1.410252 7 6 0 -1.164255 2.109394 -1.095643 8 8 0 -2.268308 2.504317 -1.434532 9 8 0 -0.066110 2.865343 -1.551669 10 6 0 -1.364000 1.552365 1.671693 11 6 0 -0.780400 2.817420 1.680076 12 6 0 0.613962 2.901078 1.688404 13 6 0 1.345012 1.714937 1.687424 14 6 0 0.816474 0.515578 2.397579 15 6 0 -0.703501 0.422829 2.386071 16 1 0 -2.446037 1.446563 1.489315 17 1 0 -1.390479 3.719210 1.519013 18 1 0 1.113928 3.869905 1.537560 19 1 0 2.433473 1.739301 1.514842 20 1 0 1.259794 -0.417453 1.958133 21 1 0 -1.082008 0.424914 3.446432 22 1 0 -1.024594 -0.553559 1.934631 23 1 0 1.175050 0.567650 3.463608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408785 0.000000 3 H 1.092995 2.234957 0.000000 4 H 2.234632 1.092939 2.697169 0.000000 5 C 1.489231 2.330166 2.249486 3.348530 0.000000 6 O 2.503483 3.538662 2.930321 4.535035 1.220534 7 C 2.329745 1.489144 3.348000 2.250864 2.279277 8 O 3.538308 2.503438 4.534849 2.932454 3.406904 9 O 2.360120 2.360351 3.342688 3.343832 1.408949 10 C 2.915443 2.163304 3.619362 2.403310 3.767665 11 C 3.047234 2.706729 3.897184 3.380309 3.395889 12 C 2.704867 3.048425 3.378512 3.897191 2.889763 13 C 2.161691 2.915420 2.401551 3.617099 2.830700 14 C 2.730715 3.098667 2.673046 3.352257 3.898987 15 C 3.096892 2.728543 3.353191 2.668636 4.319381 16 H 3.668418 2.563776 4.407106 2.496524 4.461923 17 H 3.861740 3.375153 4.817199 4.056343 3.896999 18 H 3.375197 3.865212 4.055064 4.819382 3.081128 19 H 2.559603 3.666125 2.490622 4.402570 2.959037 20 H 2.725062 3.263144 2.240291 3.343036 4.046842 21 H 4.195671 3.796365 4.425556 3.668299 5.352247 22 H 3.255412 2.715095 3.339195 2.227583 4.638555 23 H 3.798529 4.196410 3.674442 4.424065 4.847496 6 7 8 9 10 6 O 0.000000 7 C 3.407016 0.000000 8 O 4.438976 1.220549 0.000000 9 O 2.234815 1.409022 2.234667 0.000000 10 C 4.840167 2.829899 3.372331 3.714632 0.000000 11 C 4.267539 2.890201 3.465932 3.310088 1.393207 12 C 3.466306 3.397019 4.268211 3.310868 2.394084 13 C 3.374355 3.767955 4.840021 3.715700 2.713931 14 C 4.627482 4.320433 5.306226 4.679414 2.521171 15 C 5.306175 3.896040 4.623658 4.677386 1.490787 16 H 5.604307 2.960459 3.114372 4.113949 1.102388 17 H 4.700628 3.078817 3.312095 3.451396 2.172379 18 H 3.314940 3.901702 4.705069 3.456150 3.395454 19 H 3.114679 4.460409 5.602749 4.113317 3.805305 20 H 4.727473 4.646130 5.700387 4.985327 3.293406 21 H 6.295536 4.845068 5.436454 5.654092 2.121406 22 H 5.693921 4.036506 4.716851 4.976130 2.149244 23 H 5.440527 5.351270 6.292786 5.654456 3.259969 11 12 13 14 15 11 C 0.000000 12 C 1.396894 0.000000 13 C 2.394347 1.393328 0.000000 14 C 2.891936 2.496908 1.490683 0.000000 15 C 2.497681 2.892087 2.520726 1.522846 0.000000 16 H 2.165638 3.393942 3.805696 3.512215 2.211026 17 H 1.100619 2.171594 3.395347 3.988205 3.477047 18 H 2.171753 1.100612 2.172497 3.475575 3.988152 19 H 3.393910 2.165749 1.102327 2.211653 3.511801 20 H 3.834594 3.391534 2.151194 1.122583 2.178011 21 H 2.989159 3.478270 3.263234 2.170840 1.125894 22 H 3.389385 3.831450 3.289714 2.178740 1.122601 23 H 3.473649 2.985138 2.121316 1.125924 2.170487 16 17 18 19 20 16 H 0.000000 17 H 2.505994 0.000000 18 H 4.306769 2.509005 0.000000 19 H 4.888350 4.306120 2.506230 0.000000 20 H 4.174629 4.932419 4.310406 2.495119 0.000000 21 H 2.595120 3.829162 4.509312 4.221050 2.899767 22 H 2.493852 4.308499 4.929298 4.170331 2.288559 23 H 4.216941 4.505077 3.823386 2.598862 1.801128 21 22 23 21 H 0.000000 22 H 1.801735 0.000000 23 H 2.261632 2.904017 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 0.277304 -0.704405 -1.026398 2 6 0 0.277310 0.704380 -1.027426 3 1 0 -0.138703 -1.349398 -1.804575 4 1 0 -0.140995 1.347769 -1.805621 5 6 0 1.466832 -1.139386 -0.243057 6 8 0 1.950115 -2.219121 0.057468 7 6 0 1.466124 1.139890 -0.243461 8 8 0 1.948169 2.219855 0.058285 9 8 0 2.154294 0.000502 0.218664 10 6 0 -1.303000 1.356711 0.298082 11 6 0 -0.843880 0.697159 1.436161 12 6 0 -0.844417 -0.699735 1.434907 13 6 0 -1.303611 -1.357219 0.295514 14 6 0 -2.404282 -0.760896 -0.513843 15 6 0 -2.402034 0.761948 -0.514831 16 1 0 -1.155105 2.444247 0.194868 17 1 0 -0.343985 1.252169 2.244512 18 1 0 -0.348107 -1.256833 2.244020 19 1 0 -1.153639 -2.444100 0.189098 20 1 0 -2.356975 -1.143987 -1.567976 21 1 0 -3.376523 1.133316 -0.090456 22 1 0 -2.346609 1.144549 -1.568765 23 1 0 -3.378052 -1.128308 -0.084325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580169 0.8582103 0.6510101 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 422.5813834624 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= 12.485004 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424475 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.306141 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.442452 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403303 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.403656 Diff=-0.353D-03 RMSDP= 0.113D-03. It= 7 PL= 0.412D-04 DiagD=F ESCF= -1.403864 Diff=-0.208D-03 RMSDP= 0.132D-04. It= 8 PL= 0.268D-04 DiagD=F ESCF= -1.403770 Diff= 0.944D-04 RMSDP= 0.950D-05. It= 9 PL= 0.176D-04 DiagD=F ESCF= -1.403771 Diff=-0.146D-05 RMSDP= 0.154D-04. It= 10 PL= 0.665D-05 DiagD=F ESCF= -1.403774 Diff=-0.261D-05 RMSDP= 0.321D-05. It= 11 PL= 0.534D-05 DiagD=F ESCF= -1.403773 Diff= 0.102D-05 RMSDP= 0.242D-05. 3-point extrapolation. It= 12 PL= 0.397D-05 DiagD=F ESCF= -1.403773 Diff=-0.923D-07 RMSDP= 0.690D-05. It= 13 PL= 0.169D-04 DiagD=F ESCF= -1.403773 Diff=-0.328D-07 RMSDP= 0.274D-05. It= 14 PL= 0.431D-05 DiagD=F ESCF= -1.403773 Diff= 0.671D-07 RMSDP= 0.206D-05. It= 15 PL= 0.331D-05 DiagD=F ESCF= -1.403773 Diff=-0.674D-07 RMSDP= 0.652D-05. It= 16 PL= 0.326D-06 DiagD=F ESCF= -1.403773 Diff=-0.380D-06 RMSDP= 0.596D-07. It= 17 PL= 0.187D-06 DiagD=F ESCF= -1.403773 Diff= 0.292D-06 RMSDP= 0.419D-07. Energy= -0.051588719704 NIter= 18. Dipole moment= -2.305428 -0.001624 -0.758374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135202 -0.000090504 0.000115709 2 6 0.000071304 0.000215983 0.000247431 3 1 -0.000053913 0.000006975 0.000199568 4 1 -0.000053247 0.000124101 0.000075068 5 6 -0.000103355 -0.000046450 -0.000051994 6 8 -0.000006874 0.000036910 0.000034762 7 6 -0.000037818 -0.000080879 -0.000059611 8 8 -0.000005564 0.000008626 0.000003260 9 8 0.000006192 0.000012893 0.000047813 10 6 0.000019055 -0.000024509 0.000048850 11 6 -0.000115588 -0.000117031 -0.000066963 12 6 0.000198562 0.000043245 0.000146066 13 6 -0.000052536 -0.000034874 -0.000098049 14 6 -0.000010352 -0.000089094 -0.000439368 15 6 -0.000205623 0.000102984 -0.000503726 16 1 0.000043090 -0.000012971 -0.000156981 17 1 -0.000015559 0.000015905 0.000097398 18 1 -0.000005799 -0.000006054 -0.000092084 19 1 0.000025609 -0.000003285 0.000033184 20 1 -0.000020662 0.000019041 0.000076225 21 1 0.000072123 0.000006662 0.000023567 22 1 0.000133839 -0.000151935 0.000289421 23 1 -0.000018085 0.000064260 0.000030456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503726 RMS 0.000123951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002254655 RMS 0.000273539 Search for a saddle point. Step number 50 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.16905 0.00145 0.00662 0.01151 0.01247 Eigenvalues --- 0.01409 0.01814 0.02053 0.02113 0.02818 Eigenvalues --- 0.03016 0.03591 0.04192 0.04397 0.05110 Eigenvalues --- 0.05558 0.05968 0.06218 0.07910 0.08600 Eigenvalues --- 0.09279 0.09886 0.10369 0.10696 0.11261 Eigenvalues --- 0.11390 0.11609 0.12328 0.13758 0.15228 Eigenvalues --- 0.17055 0.17563 0.19841 0.22635 0.28983 Eigenvalues --- 0.29481 0.30467 0.30716 0.31884 0.32947 Eigenvalues --- 0.33312 0.34182 0.35383 0.35780 0.36551 Eigenvalues --- 0.36829 0.38210 0.39259 0.40131 0.41599 Eigenvalues --- 0.42548 0.45013 0.48330 0.54189 0.62680 Eigenvalues --- 0.71582 0.75684 0.92306 1.10907 1.19175 Eigenvalues --- 1.20959 1.49789 5.540691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24028 0.02788 0.00734 -0.00601 0.01399 R6 R7 R8 R9 R10 1 -0.06658 0.00446 -0.01260 0.00484 0.00057 R11 R12 R13 R14 R15 1 0.21663 0.04899 0.01550 -0.21199 -0.00527 R16 R17 R18 R19 R20 1 0.19745 0.00049 0.04241 0.00342 -0.04224 R21 R22 R23 R24 A1 1 0.00479 -0.00982 -0.01080 -0.00475 -0.01659 A2 A3 A4 A5 A6 1 -0.01890 -0.07920 -0.05022 -0.06279 0.06202 A7 A8 A9 A10 A11 1 -0.19338 -0.02093 0.01872 0.00173 -0.02222 A12 A13 A14 A15 A16 1 0.03941 -0.01764 0.02328 -0.00991 -0.03742 A17 A18 A19 A20 A21 1 -0.02873 -0.07476 0.00300 0.06722 -0.01937 A22 A23 A24 A25 A26 1 0.05880 -0.03732 -0.00411 -0.05060 -0.02111 A27 A28 A29 A30 A31 1 -0.07228 -0.03007 0.07195 -0.06382 0.07685 A32 A33 A34 A35 A36 1 0.02843 -0.01638 0.06027 -0.13783 0.05538 A37 A38 A39 D1 D2 1 -0.00424 0.05063 -0.09651 0.14512 0.23182 D3 D4 D5 D6 D7 1 -0.11244 -0.02575 0.09231 0.03627 -0.12745 D8 D9 D10 D11 D12 1 -0.18350 0.12858 -0.00568 -0.05101 0.00730 D13 D14 D15 D16 D17 1 0.06532 0.12363 -0.06345 -0.03181 -0.07636 D18 D19 D20 D21 D22 1 0.01577 0.06202 0.17727 0.15379 -0.04458 D23 D24 D25 D26 D27 1 -0.06806 -0.18605 -0.08462 -0.06342 0.02991 D28 D29 D30 D31 D32 1 0.13133 0.15253 0.01484 0.02514 0.04469 D33 D34 D35 D36 D37 1 0.05499 -0.21364 0.00593 -0.23356 -0.01399 D38 D39 D40 D41 D42 1 0.19088 0.03164 0.08949 -0.02762 -0.18687 D43 D44 D45 D46 D47 1 -0.12901 -0.00124 -0.10612 -0.19690 0.13944 D48 D49 D50 D51 D52 1 0.03455 -0.05622 0.09705 -0.00783 -0.09861 D53 D54 D55 1 -0.08925 0.03203 -0.06047 RFO step: Lambda0=8.257324675D-07 Lambda=-2.82470391D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097014 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 -0.00003 0.00000 -0.00003 -0.00003 2.66219 R2 2.06546 -0.00002 0.00000 -0.00009 -0.00009 2.06537 R3 2.81424 0.00001 0.00000 -0.00002 -0.00002 2.81422 R4 2.06536 0.00001 0.00000 0.00030 0.00030 2.06566 R5 2.81407 -0.00006 0.00000 0.00002 0.00002 2.81409 R6 4.20952 -0.00053 0.00000 -0.00536 -0.00536 4.20416 R7 2.30648 0.00000 0.00000 0.00002 0.00002 2.30650 R8 2.66253 0.00002 0.00000 -0.00006 -0.00006 2.66247 R9 2.30650 0.00001 0.00000 0.00000 0.00000 2.30651 R10 2.66267 -0.00003 0.00000 -0.00014 -0.00014 2.66253 R11 2.63278 -0.00004 0.00000 -0.00011 -0.00011 2.63267 R12 2.81718 -0.00004 0.00000 0.00000 0.00000 2.81718 R13 2.08321 -0.00002 0.00000 0.00000 0.00000 2.08321 R14 2.63975 0.00015 0.00000 0.00058 0.00058 2.64033 R15 2.07987 0.00001 0.00000 -0.00001 -0.00001 2.07986 R16 2.63301 -0.00004 0.00000 -0.00019 -0.00019 2.63282 R17 2.07985 0.00000 0.00000 -0.00003 -0.00003 2.07983 R18 2.81698 -0.00005 0.00000 -0.00015 -0.00015 2.81683 R19 2.08310 0.00002 0.00000 0.00004 0.00004 2.08314 R20 2.87776 -0.00004 0.00000 -0.00002 -0.00002 2.87774 R21 2.12137 -0.00005 0.00000 -0.00015 -0.00015 2.12122 R22 2.12769 0.00003 0.00000 0.00018 0.00018 2.12787 R23 2.12763 0.00000 0.00000 0.00006 0.00006 2.12769 R24 2.12141 -0.00042 0.00000 -0.00068 -0.00068 2.12073 A1 2.20136 -0.00001 0.00000 -0.00026 -0.00026 2.20110 A2 1.86760 -0.00013 0.00000 -0.00014 -0.00014 1.86746 A3 2.10151 0.00017 0.00000 0.00075 0.00075 2.10226 A4 2.20086 0.00000 0.00000 0.00007 0.00007 2.20093 A5 1.86719 0.00015 0.00000 0.00006 0.00006 1.86725 A6 2.10392 -0.00010 0.00000 0.00007 0.00007 2.10399 A7 1.82301 -0.00134 0.00000 0.00019 0.00019 1.82320 A8 2.35206 -0.00001 0.00000 0.00000 0.00000 2.35206 A9 1.90265 0.00005 0.00000 0.00014 0.00014 1.90279 A10 2.02842 -0.00004 0.00000 -0.00013 -0.00013 2.02829 A11 2.35211 0.00004 0.00000 -0.00009 -0.00009 2.35202 A12 1.90294 -0.00008 0.00000 0.00001 0.00001 1.90296 A13 2.02809 0.00004 0.00000 0.00008 0.00008 2.02817 A14 1.88434 0.00001 0.00000 -0.00007 -0.00007 1.88428 A15 2.09383 -0.00004 0.00000 0.00016 0.00016 2.09399 A16 2.09359 0.00001 0.00000 -0.00016 -0.00016 2.09343 A17 2.02799 0.00004 0.00000 0.00025 0.00025 2.02824 A18 2.06297 0.00002 0.00000 0.00014 0.00014 2.06311 A19 2.10704 -0.00001 0.00000 0.00009 0.00009 2.10713 A20 2.10030 -0.00002 0.00000 -0.00014 -0.00014 2.10016 A21 2.06319 -0.00005 0.00000 -0.00016 -0.00016 2.06304 A22 2.10057 0.00002 0.00000 -0.00015 -0.00015 2.10042 A23 2.10706 0.00002 0.00000 0.00025 0.00024 2.10731 A24 2.09274 -0.00004 0.00000 0.00003 0.00003 2.09277 A25 2.09367 0.00002 0.00000 0.00021 0.00021 2.09389 A26 2.02915 0.00001 0.00000 0.00011 0.00011 2.02926 A27 1.98154 0.00008 0.00000 0.00009 0.00009 1.98163 A28 1.92006 0.00000 0.00000 0.00070 0.00070 1.92076 A29 1.87646 -0.00004 0.00000 -0.00042 -0.00042 1.87604 A30 1.91834 -0.00003 0.00000 -0.00004 -0.00004 1.91830 A31 1.90482 -0.00003 0.00000 -0.00005 -0.00005 1.90477 A32 1.85804 0.00002 0.00000 -0.00033 -0.00033 1.85771 A33 1.98198 -0.00004 0.00000 0.00009 0.00009 1.98207 A34 1.87649 0.00003 0.00000 -0.00018 -0.00018 1.87631 A35 1.91725 0.00004 0.00000 0.00048 0.00048 1.91773 A36 1.90532 0.00008 0.00000 -0.00011 -0.00011 1.90521 A37 1.91931 -0.00022 0.00000 -0.00023 -0.00023 1.91908 A38 1.85895 0.00012 0.00000 -0.00006 -0.00006 1.85890 A39 1.75158 -0.00225 0.00000 0.00079 0.00079 1.75237 D1 0.00279 -0.00006 0.00000 -0.00021 -0.00021 0.00258 D2 -2.64466 -0.00014 0.00000 -0.00065 -0.00065 -2.64531 D3 2.64643 0.00006 0.00000 0.00072 0.00072 2.64715 D4 -0.00102 -0.00003 0.00000 0.00028 0.00028 -0.00073 D5 -3.12386 -0.00005 0.00000 -0.00094 -0.00094 -3.12480 D6 0.00629 0.00003 0.00000 -0.00009 -0.00009 0.00620 D7 -0.44602 0.00000 0.00000 -0.00039 -0.00039 -0.44641 D8 2.68413 0.00008 0.00000 0.00046 0.00046 2.68459 D9 1.26126 -0.00058 0.00000 -0.00193 -0.00193 1.25933 D10 -2.43504 -0.00042 0.00000 -0.00144 -0.00144 -2.43648 D11 3.12668 0.00005 0.00000 -0.00015 -0.00015 3.12654 D12 -0.00457 0.00002 0.00000 -0.00039 -0.00039 -0.00496 D13 0.44622 -0.00006 0.00000 -0.00055 -0.00055 0.44567 D14 -2.68503 -0.00008 0.00000 -0.00080 -0.00080 -2.68583 D15 0.34926 -0.00070 0.00000 0.00217 0.00217 0.35143 D16 -0.00914 -0.00001 0.00000 -0.00016 -0.00016 -0.00930 D17 3.12339 0.00005 0.00000 0.00051 0.00051 3.12391 D18 0.00851 -0.00001 0.00000 0.00033 0.00033 0.00884 D19 -3.12490 -0.00003 0.00000 0.00014 0.00014 -3.12476 D20 0.58678 0.00007 0.00000 -0.00045 -0.00045 0.58633 D21 -2.72597 0.00006 0.00000 0.00014 0.00014 -2.72584 D22 -2.95654 0.00011 0.00000 0.00029 0.00029 -2.95625 D23 0.01390 0.00011 0.00000 0.00088 0.00088 0.01477 D24 -0.55930 -0.00011 0.00000 0.00153 0.00153 -0.55777 D25 1.55039 -0.00001 0.00000 0.00132 0.00132 1.55172 D26 -2.71666 0.00016 0.00000 0.00140 0.00140 -2.71526 D27 2.96945 -0.00015 0.00000 0.00091 0.00091 2.97035 D28 -1.20404 -0.00005 0.00000 0.00070 0.00070 -1.20335 D29 0.81209 0.00013 0.00000 0.00078 0.00078 0.81286 D30 0.00037 0.00002 0.00000 -0.00046 -0.00046 -0.00010 D31 2.97492 -0.00004 0.00000 -0.00083 -0.00083 2.97409 D32 -2.97075 0.00002 0.00000 -0.00107 -0.00107 -2.97183 D33 0.00380 -0.00004 0.00000 -0.00144 -0.00144 0.00236 D34 -0.58948 -0.00004 0.00000 0.00025 0.00025 -0.58923 D35 2.95316 0.00000 0.00000 -0.00078 -0.00078 2.95238 D36 2.71980 0.00003 0.00000 0.00066 0.00066 2.72046 D37 -0.02075 0.00006 0.00000 -0.00037 -0.00037 -0.02112 D38 0.56577 0.00001 0.00000 0.00093 0.00093 0.56669 D39 2.72369 0.00004 0.00000 0.00148 0.00148 2.72517 D40 -1.54300 0.00003 0.00000 0.00123 0.00123 -1.54178 D41 -2.96254 -0.00002 0.00000 0.00194 0.00194 -2.96060 D42 -0.80462 0.00001 0.00000 0.00249 0.00249 -0.80212 D43 1.21188 0.00000 0.00000 0.00224 0.00224 1.21412 D44 -0.00402 0.00007 0.00000 -0.00161 -0.00161 -0.00563 D45 -2.09744 0.00001 0.00000 -0.00136 -0.00136 -2.09879 D46 2.15222 -0.00006 0.00000 -0.00109 -0.00109 2.15112 D47 -2.16289 0.00003 0.00000 -0.00257 -0.00257 -2.16545 D48 2.02689 -0.00004 0.00000 -0.00231 -0.00231 2.02458 D49 -0.00665 -0.00011 0.00000 -0.00205 -0.00205 -0.00870 D50 2.08871 0.00005 0.00000 -0.00212 -0.00212 2.08659 D51 -0.00470 -0.00002 0.00000 -0.00187 -0.00187 -0.00657 D52 -2.03823 -0.00009 0.00000 -0.00161 -0.00161 -2.03984 D53 0.58886 0.00001 0.00000 -0.00123 -0.00123 0.58763 D54 -1.60472 0.00018 0.00000 -0.00152 -0.00152 -1.60624 D55 2.61607 0.00013 0.00000 -0.00124 -0.00124 2.61483 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.004191 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-9.995027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742835 1.049324 -0.278986 2 6 0 -0.663268 0.963134 -0.287833 3 1 0 1.438932 0.212241 -0.182697 4 1 0 -1.253031 0.047242 -0.197347 5 6 0 1.110572 2.248130 -1.082359 6 8 0 2.162335 2.774006 -1.409435 7 6 0 -1.164294 2.109299 -1.095828 8 8 0 -2.268248 2.504273 -1.434985 9 8 0 -0.065983 2.864987 -1.551665 10 6 0 -1.363985 1.552638 1.671672 11 6 0 -0.780357 2.817613 1.680480 12 6 0 0.614305 2.901422 1.688486 13 6 0 1.345228 1.715323 1.687343 14 6 0 0.816692 0.515952 2.397316 15 6 0 -0.703220 0.422474 2.384811 16 1 0 -2.446038 1.447118 1.489242 17 1 0 -1.390447 3.719592 1.520548 18 1 0 1.113998 3.870298 1.537161 19 1 0 2.433565 1.739315 1.513793 20 1 0 1.260698 -0.417325 1.959294 21 1 0 -1.082243 0.423156 3.445022 22 1 0 -1.023216 -0.553420 1.932413 23 1 0 1.174476 0.568953 3.463667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408770 0.000000 3 H 1.092945 2.234757 0.000000 4 H 2.234796 1.093099 2.697054 0.000000 5 C 1.489219 2.330020 2.249901 3.348696 0.000000 6 O 2.503481 3.538542 2.931012 4.535319 1.220545 7 C 2.329789 1.489152 3.348047 2.251048 2.279138 8 O 3.538337 2.503403 4.534844 2.932475 3.406813 9 O 2.360198 2.360311 3.343038 3.344091 1.408916 10 C 2.914976 2.162910 3.618244 2.402449 3.767204 11 C 3.047371 2.706854 3.896747 3.380031 3.396056 12 C 2.705131 3.048769 3.378317 3.897390 2.889749 13 C 2.161685 2.915676 2.401060 3.617389 2.830229 14 C 2.729932 3.098432 2.671309 3.351972 3.898068 15 C 3.095130 2.727075 3.350390 2.666576 4.317884 16 H 3.667940 2.563300 4.406052 2.495497 4.461415 17 H 3.862583 3.375958 4.817462 4.056624 3.898130 18 H 3.375507 3.865344 4.055228 4.819450 3.081124 19 H 2.559045 3.665882 2.489845 4.402511 2.957906 20 H 2.725645 3.264490 2.239698 3.344512 4.047078 21 H 4.194190 3.794908 4.422799 3.665697 5.351275 22 H 3.252385 2.712746 3.334981 2.224745 4.635793 23 H 3.797963 4.196003 3.673303 4.423573 4.846655 6 7 8 9 10 6 O 0.000000 7 C 3.406852 0.000000 8 O 4.438859 1.220552 0.000000 9 O 2.234705 1.408950 2.234658 0.000000 10 C 4.839410 2.829983 3.372628 3.714428 0.000000 11 C 4.267189 2.890848 3.466716 3.310489 1.393148 12 C 3.465507 3.397539 4.268829 3.310996 2.394396 13 C 3.373204 3.768150 4.840308 3.715430 2.714138 14 C 4.626111 4.320313 5.306298 4.678839 2.521236 15 C 5.304470 3.895229 4.623206 4.676301 1.490788 16 H 5.603576 2.960395 3.114529 4.113652 1.102386 17 H 4.701190 3.080521 3.314017 3.452977 2.172378 18 H 3.314105 3.901840 4.705237 3.455988 3.395591 19 H 3.112782 4.460000 5.602455 4.112410 3.805412 20 H 4.727142 4.647384 5.701782 4.986030 3.294305 21 H 6.294404 4.844494 5.436187 5.653513 2.121292 22 H 5.690996 4.034875 4.715820 4.973993 2.149323 23 H 5.439232 5.350841 6.292424 5.653678 3.259243 11 12 13 14 15 11 C 0.000000 12 C 1.397200 0.000000 13 C 2.394410 1.393227 0.000000 14 C 2.891723 2.496771 1.490604 0.000000 15 C 2.497744 2.892391 2.520726 1.522836 0.000000 16 H 2.165485 3.394171 3.805901 3.512418 2.211188 17 H 1.100615 2.171782 3.395413 3.987918 3.477099 18 H 2.171927 1.100597 2.172542 3.475614 3.988519 19 H 3.394084 2.165807 1.102349 2.211675 3.511719 20 H 3.835163 3.391939 2.151579 1.122503 2.177913 21 H 2.989677 3.479295 3.263701 2.170772 1.125925 22 H 3.389147 3.831045 3.288888 2.178291 1.122243 23 H 3.472406 2.984204 2.121001 1.126021 2.170514 16 17 18 19 20 16 H 0.000000 17 H 2.505871 0.000000 18 H 4.306734 2.509031 0.000000 19 H 4.888406 4.306346 2.506570 0.000000 20 H 4.175763 4.933067 4.310851 2.495032 0.000000 21 H 2.594901 3.829501 4.510675 4.221709 2.898822 22 H 2.494589 4.308494 4.928812 4.169078 2.288123 23 H 4.216355 4.503450 3.822821 2.599435 1.800922 21 22 23 21 H 0.000000 22 H 1.801436 0.000000 23 H 2.261500 2.904189 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 -0.276561 0.703940 -1.026647 2 6 0 -0.277471 -0.704830 -1.027047 3 1 0 0.140697 1.348061 -1.804807 4 1 0 0.141071 -1.348993 -1.804699 5 6 0 -1.465903 1.139825 -0.243549 6 8 0 -1.948198 2.219942 0.057227 7 6 0 -1.466823 -1.139313 -0.243312 8 8 0 -1.949607 -2.218916 0.058554 9 8 0 -2.154168 0.000603 0.218520 10 6 0 1.302251 -1.357244 0.298478 11 6 0 0.843931 -0.697300 1.436581 12 6 0 0.844753 0.699899 1.435134 13 6 0 1.304005 1.356892 0.295604 14 6 0 2.404186 0.759956 -0.513822 15 6 0 2.400596 -0.762875 -0.515653 16 1 0 1.153698 -2.444726 0.195665 17 1 0 0.344811 -1.251964 2.245643 18 1 0 0.348282 1.257064 2.244082 19 1 0 1.153763 2.443675 0.188346 20 1 0 2.358408 1.143600 -1.567735 21 1 0 3.375325 -1.135229 -0.092612 22 1 0 2.343874 -1.144476 -1.569499 23 1 0 3.378086 1.126251 -0.083392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579043 0.8583845 0.6511440 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 422.5971811562 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.424346 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.094692 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.067462 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.039625 Diff=-0.811D+01 RMSDP= 0.472D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251221 Diff= 0.179D+01 RMSDP= 0.228D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352341 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505445 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402522 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403446 Diff=-0.924D-03 RMSDP= 0.243D-03. It= 10 PL= 0.811D-04 DiagD=F ESCF= -1.404193 Diff=-0.747D-03 RMSDP= 0.254D-04. It= 11 PL= 0.482D-04 DiagD=F ESCF= -1.403798 Diff= 0.395D-03 RMSDP= 0.175D-04. It= 12 PL= 0.300D-04 DiagD=F ESCF= -1.403803 Diff=-0.509D-05 RMSDP= 0.315D-04. It= 13 PL= 0.817D-05 DiagD=F ESCF= -1.403814 Diff=-0.104D-04 RMSDP= 0.461D-05. It= 14 PL= 0.743D-05 DiagD=F ESCF= -1.403808 Diff= 0.552D-05 RMSDP= 0.307D-05. It= 15 PL= 0.513D-05 DiagD=F ESCF= -1.403808 Diff=-0.147D-06 RMSDP= 0.622D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403809 Diff=-0.382D-06 RMSDP= 0.781D-06. It= 17 PL= 0.110D-05 DiagD=F ESCF= -1.403808 Diff= 0.215D-06 RMSDP= 0.496D-06. It= 18 PL= 0.785D-06 DiagD=F ESCF= -1.403808 Diff=-0.383D-08 RMSDP= 0.114D-05. It= 19 PL= 0.218D-06 DiagD=F ESCF= -1.403808 Diff=-0.126D-07 RMSDP= 0.106D-06. It= 20 PL= 0.162D-06 DiagD=F ESCF= -1.403808 Diff= 0.787D-08 RMSDP= 0.608D-07. Energy= -0.051590020387 NIter= 21. Dipole moment= 2.304847 0.000050 -0.758556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021738 -0.000071723 0.000028471 2 6 0.000040519 0.000117463 0.000193455 3 1 -0.000008891 0.000007878 0.000153496 4 1 0.000006565 0.000203629 0.000013429 5 6 0.000005287 -0.000021322 -0.000013216 6 8 0.000001645 0.000011017 0.000016667 7 6 -0.000100163 -0.000095828 -0.000019855 8 8 -0.000005136 0.000007844 -0.000003865 9 8 0.000003900 0.000012103 0.000014000 10 6 0.000051586 -0.000003039 0.000042510 11 6 0.000152729 -0.000070588 -0.000006573 12 6 -0.000125391 0.000015655 0.000114523 13 6 -0.000006881 -0.000065608 -0.000158688 14 6 0.000004056 -0.000057485 -0.000248207 15 6 -0.000166170 0.000278609 -0.000315201 16 1 0.000036482 -0.000029544 -0.000128187 17 1 -0.000008309 0.000006344 0.000068295 18 1 -0.000002393 -0.000008917 -0.000072774 19 1 0.000019265 0.000016888 0.000072960 20 1 0.000007662 0.000016909 0.000016014 21 1 0.000076843 0.000004330 0.000029017 22 1 0.000035681 -0.000326928 0.000191797 23 1 -0.000040623 0.000052314 0.000011934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326928 RMS 0.000100605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001548905 RMS 0.000180438 Search for a saddle point. Step number 51 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.16379 0.00123 0.00710 0.01139 0.01214 Eigenvalues --- 0.01434 0.01895 0.01963 0.02095 0.02796 Eigenvalues --- 0.03041 0.03614 0.04184 0.04395 0.05106 Eigenvalues --- 0.05561 0.05977 0.06229 0.07909 0.08575 Eigenvalues --- 0.09251 0.09848 0.10388 0.10662 0.11269 Eigenvalues --- 0.11394 0.11617 0.12294 0.13693 0.15221 Eigenvalues --- 0.17056 0.17564 0.19856 0.22619 0.28926 Eigenvalues --- 0.29481 0.30458 0.30658 0.31893 0.32934 Eigenvalues --- 0.33307 0.34153 0.35380 0.35775 0.36552 Eigenvalues --- 0.36827 0.38165 0.39231 0.40124 0.41628 Eigenvalues --- 0.42541 0.45002 0.48303 0.54192 0.62771 Eigenvalues --- 0.71542 0.75472 0.92205 1.10888 1.19175 Eigenvalues --- 1.20958 1.49712 5.506071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24021 0.02700 0.00745 -0.00315 0.01375 R6 R7 R8 R9 R10 1 -0.14031 0.00460 -0.01308 0.00489 -0.00050 R11 R12 R13 R14 R15 1 0.21614 0.04799 0.01555 -0.20999 -0.00555 R16 R17 R18 R19 R20 1 0.19702 0.00037 0.04096 0.00364 -0.04068 R21 R22 R23 R24 A1 1 0.00385 -0.00925 -0.01039 -0.00857 -0.02014 A2 A3 A4 A5 A6 1 -0.02102 -0.07165 -0.04257 -0.06154 0.06172 A7 A8 A9 A10 A11 1 -0.18891 -0.02167 0.02043 0.00086 -0.02310 A12 A13 A14 A15 A16 1 0.03935 -0.01667 0.02251 -0.00961 -0.03729 A17 A18 A19 A20 A21 1 -0.02644 -0.07550 0.00447 0.06783 -0.01989 A22 A23 A24 A25 A26 1 0.05924 -0.03726 -0.00469 -0.05084 -0.01816 A27 A28 A29 A30 A31 1 -0.07668 -0.02238 0.07417 -0.06673 0.07840 A32 A33 A34 A35 A36 1 0.02445 -0.01281 0.05513 -0.13378 0.05486 A37 A38 A39 D1 D2 1 -0.01265 0.05748 -0.08029 0.15499 0.22460 D3 D4 D5 D6 D7 1 -0.09669 -0.02708 0.08569 0.03716 -0.13235 D8 D9 D10 D11 D12 1 -0.18088 0.09663 -0.01761 -0.04676 0.00865 D13 D14 D15 D16 D17 1 0.05093 0.10634 -0.02371 -0.03186 -0.07045 D18 D19 D20 D21 D22 1 0.01500 0.05897 0.17734 0.16270 -0.03665 D23 D24 D25 D26 D27 1 -0.05129 -0.17135 -0.07192 -0.04329 0.03754 D28 D29 D30 D31 D32 1 0.13696 0.16559 0.00842 0.01862 0.02934 D33 D34 D35 D36 D37 1 0.03954 -0.21815 -0.00473 -0.23804 -0.02462 D38 D39 D40 D41 D42 1 0.21011 0.04954 0.10798 -0.00310 -0.16367 D43 D44 D45 D46 D47 1 -0.10523 -0.02366 -0.12397 -0.21788 0.11250 D48 D49 D50 D51 D52 1 0.01220 -0.08172 0.07567 -0.02463 -0.11855 D53 D54 D55 1 -0.11403 0.00582 -0.08547 RFO step: Lambda0=4.186957725D-07 Lambda=-4.18036806D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586803 RMS(Int)= 0.00002142 Iteration 2 RMS(Cart)= 0.00009986 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 -0.00003 0.00000 -0.00056 -0.00056 2.66163 R2 2.06537 0.00000 0.00000 -0.00005 -0.00005 2.06532 R3 2.81422 0.00000 0.00000 -0.00013 -0.00013 2.81409 R4 2.06566 -0.00008 0.00000 -0.00025 -0.00025 2.06541 R5 2.81409 -0.00006 0.00000 0.00004 0.00004 2.81413 R6 4.20416 -0.00032 0.00000 -0.00463 -0.00463 4.19953 R7 2.30650 0.00000 0.00000 0.00000 0.00000 2.30649 R8 2.66247 0.00006 0.00000 0.00007 0.00007 2.66254 R9 2.30651 0.00001 0.00000 -0.00004 -0.00004 2.30647 R10 2.66253 0.00003 0.00000 0.00017 0.00017 2.66270 R11 2.63267 -0.00004 0.00000 -0.00040 -0.00039 2.63227 R12 2.81718 -0.00007 0.00000 -0.00053 -0.00053 2.81665 R13 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08316 R14 2.64033 -0.00013 0.00000 -0.00062 -0.00062 2.63971 R15 2.07986 0.00000 0.00000 0.00006 0.00006 2.07993 R16 2.63282 -0.00001 0.00000 0.00000 0.00000 2.63282 R17 2.07983 0.00000 0.00000 0.00007 0.00007 2.07990 R18 2.81683 -0.00005 0.00000 -0.00021 -0.00021 2.81663 R19 2.08314 0.00001 0.00000 -0.00009 -0.00009 2.08305 R20 2.87774 -0.00002 0.00000 0.00023 0.00023 2.87797 R21 2.12122 -0.00002 0.00000 -0.00020 -0.00020 2.12102 R22 2.12787 0.00000 0.00000 0.00021 0.00021 2.12808 R23 2.12769 0.00000 0.00000 0.00011 0.00011 2.12780 R24 2.12073 -0.00010 0.00000 0.00121 0.00121 2.12194 A1 2.20110 0.00001 0.00000 0.00030 0.00030 2.20140 A2 1.86746 -0.00007 0.00000 0.00019 0.00019 1.86764 A3 2.10226 0.00009 0.00000 0.00089 0.00089 2.10314 A4 2.20093 0.00000 0.00000 0.00194 0.00194 2.20287 A5 1.86725 0.00013 0.00000 0.00011 0.00011 1.86736 A6 2.10399 -0.00010 0.00000 -0.00141 -0.00141 2.10259 A7 1.82320 -0.00080 0.00000 -0.00159 -0.00159 1.82161 A8 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A9 1.90279 0.00000 0.00000 -0.00012 -0.00012 1.90267 A10 2.02829 0.00000 0.00000 0.00016 0.00016 2.02845 A11 2.35202 0.00005 0.00000 0.00018 0.00018 2.35220 A12 1.90296 -0.00008 0.00000 -0.00017 -0.00017 1.90278 A13 2.02817 0.00004 0.00000 0.00000 0.00000 2.02817 A14 1.88428 0.00002 0.00000 0.00001 0.00001 1.88428 A15 2.09399 -0.00003 0.00000 0.00037 0.00036 2.09435 A16 2.09343 0.00002 0.00000 0.00066 0.00066 2.09409 A17 2.02824 0.00001 0.00000 0.00047 0.00047 2.02871 A18 2.06311 0.00004 0.00000 0.00054 0.00054 2.06365 A19 2.10713 -0.00002 0.00000 -0.00038 -0.00038 2.10675 A20 2.10016 -0.00002 0.00000 -0.00001 -0.00001 2.10015 A21 2.06304 0.00000 0.00000 0.00015 0.00015 2.06319 A22 2.10042 0.00000 0.00000 -0.00017 -0.00017 2.10026 A23 2.10731 -0.00001 0.00000 -0.00020 -0.00020 2.10711 A24 2.09277 -0.00006 0.00000 -0.00139 -0.00140 2.09137 A25 2.09389 0.00002 0.00000 0.00046 0.00046 2.09435 A26 2.02926 0.00002 0.00000 0.00053 0.00053 2.02979 A27 1.98163 0.00005 0.00000 0.00011 0.00010 1.98173 A28 1.92076 -0.00002 0.00000 0.00097 0.00098 1.92174 A29 1.87604 -0.00002 0.00000 -0.00099 -0.00098 1.87505 A30 1.91830 0.00001 0.00000 0.00080 0.00080 1.91910 A31 1.90477 -0.00005 0.00000 -0.00103 -0.00102 1.90374 A32 1.85771 0.00002 0.00000 0.00006 0.00006 1.85777 A33 1.98207 -0.00005 0.00000 0.00020 0.00019 1.98226 A34 1.87631 0.00004 0.00000 0.00006 0.00006 1.87637 A35 1.91773 0.00004 0.00000 0.00187 0.00188 1.91961 A36 1.90521 0.00004 0.00000 -0.00117 -0.00116 1.90405 A37 1.91908 -0.00012 0.00000 -0.00071 -0.00071 1.91837 A38 1.85890 0.00007 0.00000 -0.00030 -0.00030 1.85860 A39 1.75237 -0.00155 0.00000 0.00084 0.00084 1.75322 D1 0.00258 -0.00006 0.00000 -0.00350 -0.00350 -0.00092 D2 -2.64531 -0.00009 0.00000 -0.00430 -0.00430 -2.64961 D3 2.64715 0.00001 0.00000 -0.00044 -0.00044 2.64671 D4 -0.00073 -0.00002 0.00000 -0.00124 -0.00124 -0.00197 D5 -3.12480 -0.00003 0.00000 -0.00025 -0.00025 -3.12505 D6 0.00620 0.00001 0.00000 0.00061 0.00061 0.00681 D7 -0.44641 0.00002 0.00000 0.00242 0.00242 -0.44399 D8 2.68459 0.00006 0.00000 0.00328 0.00328 2.68786 D9 1.25933 -0.00040 0.00000 -0.01086 -0.01086 1.24847 D10 -2.43648 -0.00030 0.00000 -0.00941 -0.00941 -2.44589 D11 3.12654 0.00002 0.00000 0.00126 0.00126 3.12780 D12 -0.00496 0.00002 0.00000 0.00149 0.00149 -0.00347 D13 0.44567 -0.00003 0.00000 -0.00059 -0.00059 0.44508 D14 -2.68583 -0.00004 0.00000 -0.00037 -0.00037 -2.68619 D15 0.35143 -0.00044 0.00000 0.01501 0.01501 0.36643 D16 -0.00930 0.00000 0.00000 0.00032 0.00032 -0.00898 D17 3.12391 0.00003 0.00000 0.00100 0.00100 3.12491 D18 0.00884 -0.00001 0.00000 -0.00110 -0.00110 0.00775 D19 -3.12476 -0.00001 0.00000 -0.00092 -0.00092 -3.12568 D20 0.58633 0.00006 0.00000 -0.00022 -0.00022 0.58611 D21 -2.72584 0.00005 0.00000 0.00074 0.00074 -2.72510 D22 -2.95625 0.00009 0.00000 0.00417 0.00417 -2.95208 D23 0.01477 0.00008 0.00000 0.00513 0.00513 0.01990 D24 -0.55777 -0.00007 0.00000 0.00665 0.00665 -0.55112 D25 1.55172 -0.00003 0.00000 0.00535 0.00535 1.55707 D26 -2.71526 0.00009 0.00000 0.00601 0.00601 -2.70925 D27 2.97035 -0.00010 0.00000 0.00238 0.00238 2.97274 D28 -1.20335 -0.00005 0.00000 0.00108 0.00108 -1.20227 D29 0.81286 0.00007 0.00000 0.00174 0.00174 0.81460 D30 -0.00010 0.00001 0.00000 -0.00286 -0.00286 -0.00296 D31 2.97409 -0.00003 0.00000 -0.00433 -0.00433 2.96976 D32 -2.97183 0.00002 0.00000 -0.00378 -0.00378 -2.97560 D33 0.00236 -0.00002 0.00000 -0.00524 -0.00524 -0.00289 D34 -0.58923 -0.00003 0.00000 -0.00006 -0.00006 -0.58929 D35 2.95238 0.00002 0.00000 0.00099 0.00099 2.95337 D36 2.72046 0.00002 0.00000 0.00141 0.00141 2.72187 D37 -0.02112 0.00006 0.00000 0.00246 0.00246 -0.01866 D38 0.56669 0.00000 0.00000 0.00636 0.00636 0.57305 D39 2.72517 0.00003 0.00000 0.00824 0.00823 2.73340 D40 -1.54178 0.00004 0.00000 0.00827 0.00827 -1.53350 D41 -2.96060 -0.00005 0.00000 0.00536 0.00536 -2.95524 D42 -0.80212 -0.00001 0.00000 0.00723 0.00723 -0.79489 D43 1.21412 0.00000 0.00000 0.00727 0.00727 1.22139 D44 -0.00563 0.00005 0.00000 -0.00905 -0.00906 -0.01469 D45 -2.09879 0.00000 0.00000 -0.00844 -0.00844 -2.10723 D46 2.15112 -0.00004 0.00000 -0.00700 -0.00700 2.14412 D47 -2.16545 0.00003 0.00000 -0.01102 -0.01102 -2.17647 D48 2.02458 -0.00001 0.00000 -0.01041 -0.01040 2.01417 D49 -0.00870 -0.00005 0.00000 -0.00896 -0.00896 -0.01766 D50 2.08659 0.00002 0.00000 -0.01096 -0.01096 2.07563 D51 -0.00657 -0.00002 0.00000 -0.01034 -0.01034 -0.01691 D52 -2.03984 -0.00006 0.00000 -0.00890 -0.00890 -2.04874 D53 0.58763 -0.00001 0.00000 -0.00845 -0.00845 0.57918 D54 -1.60624 0.00011 0.00000 -0.00952 -0.00952 -1.61576 D55 2.61483 0.00009 0.00000 -0.00759 -0.00759 2.60724 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.018350 0.001800 NO RMS Displacement 0.005864 0.001200 NO Predicted change in Energy=-1.880973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739491 1.046630 -0.279729 2 6 0 -0.666621 0.965620 -0.288927 3 1 0 1.432671 0.207627 -0.179497 4 1 0 -1.261484 0.053232 -0.198026 5 6 0 1.112146 2.242958 -1.084403 6 8 0 2.166071 2.764483 -1.411484 7 6 0 -1.163390 2.113571 -1.097053 8 8 0 -2.265805 2.513259 -1.435626 9 8 0 -0.061989 2.864089 -1.554248 10 6 0 -1.363988 1.551267 1.673515 11 6 0 -0.781564 2.816556 1.683905 12 6 0 0.612665 2.902334 1.688833 13 6 0 1.345449 1.717384 1.686717 14 6 0 0.818731 0.518746 2.399043 15 6 0 -0.700916 0.419857 2.381932 16 1 0 -2.445603 1.444189 1.489542 17 1 0 -1.393340 3.718202 1.528367 18 1 0 1.110519 3.871730 1.534524 19 1 0 2.433488 1.742579 1.511769 20 1 0 1.268256 -0.414904 1.967767 21 1 0 -1.081595 0.414001 3.441594 22 1 0 -1.015549 -0.556327 1.924837 23 1 0 1.171664 0.578664 3.466759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408473 0.000000 3 H 1.092919 2.234626 0.000000 4 H 2.235490 1.092967 2.698639 0.000000 5 C 1.489152 2.329890 2.250370 3.348834 0.000000 6 O 2.503401 3.538387 2.931412 4.535581 1.220544 7 C 2.329665 1.489175 3.348741 2.250083 2.279247 8 O 3.538206 2.503497 4.535695 2.931220 3.406901 9 O 2.360069 2.360255 3.343761 3.343508 1.408954 10 C 2.914523 2.163442 3.613907 2.399435 3.770384 11 C 3.049935 2.707626 3.896359 3.377566 3.402747 12 C 2.708313 3.049421 3.380017 3.897442 2.893976 13 C 2.164256 2.918346 2.402026 3.621845 2.830153 14 C 2.731439 3.103408 2.668817 3.359876 3.897871 15 C 3.090640 2.726265 3.340382 2.665490 4.315828 16 H 3.665132 2.560616 4.399521 2.486923 4.463273 17 H 3.867231 3.377482 4.819468 4.053373 3.909012 18 H 3.377923 3.863764 4.057992 4.817578 3.084101 19 H 2.561921 3.668357 2.493610 4.407960 2.955746 20 H 2.732565 3.277539 2.241722 3.362945 4.050228 21 H 4.191041 3.793847 4.413210 3.661878 5.351845 22 H 3.241874 2.709027 3.317473 2.222295 4.628025 23 H 3.800255 4.199309 3.674367 4.430230 4.846287 6 7 8 9 10 6 O 0.000000 7 C 3.407032 0.000000 8 O 4.439057 1.220533 0.000000 9 O 2.234850 1.409038 2.234717 0.000000 10 C 4.842564 2.834162 3.377198 3.719833 0.000000 11 C 4.274657 2.893736 3.467915 3.317481 1.392939 12 C 3.470452 3.396716 4.266054 3.312732 2.394321 13 C 3.371747 3.768370 4.839793 3.714790 2.714557 14 C 4.623718 4.323766 5.310097 4.680257 2.521260 15 C 5.301593 3.896908 4.626549 4.677180 1.490506 16 H 5.605949 2.963548 3.119590 4.118542 1.102362 17 H 4.713991 3.085539 3.316375 3.464754 2.171989 18 H 3.319510 3.897048 4.697531 3.454073 3.395151 19 H 3.108248 4.458825 5.600397 4.109215 3.805731 20 H 4.725876 4.658242 5.713739 4.992588 3.298655 21 H 6.294797 4.847118 5.440268 5.656940 2.121137 22 H 5.681683 4.035101 4.719981 4.971173 2.150936 23 H 5.437269 5.351336 6.292236 5.652926 3.254414 11 12 13 14 15 11 C 0.000000 12 C 1.396874 0.000000 13 C 2.394237 1.393227 0.000000 14 C 2.890033 2.495666 1.490495 0.000000 15 C 2.497581 2.892849 2.520816 1.522957 0.000000 16 H 2.165685 3.393951 3.805994 3.512764 2.211232 17 H 1.100649 2.171508 3.395484 3.985956 3.476652 18 H 2.171562 1.100635 2.172454 3.474914 3.989339 19 H 3.394056 2.166052 1.102302 2.211891 3.511591 20 H 3.837274 3.392885 2.152116 1.122397 2.178532 21 H 2.991949 3.483459 3.266336 2.170052 1.125982 22 H 3.389563 3.830028 3.286454 2.178356 1.122882 23 H 3.464365 2.978749 2.120244 1.126130 2.169937 16 17 18 19 20 16 H 0.000000 17 H 2.505973 0.000000 18 H 4.305924 2.508569 0.000000 19 H 4.888257 4.306736 2.506801 0.000000 20 H 4.180631 4.935558 4.311358 2.494079 0.000000 21 H 2.594670 3.830844 4.516433 4.224353 2.895005 22 H 2.497319 4.309468 4.927494 4.165507 2.288583 23 H 4.212261 4.493697 3.818580 2.601708 1.800967 21 22 23 21 H 0.000000 22 H 1.801791 0.000000 23 H 2.259408 2.906824 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 -0.276702 0.703191 -1.026383 2 6 0 -0.279843 -0.705279 -1.026757 3 1 0 0.144289 1.346876 -1.802854 4 1 0 0.137121 -1.351753 -1.803152 5 6 0 -1.465669 1.141220 -0.244038 6 8 0 -1.946104 2.222232 0.056497 7 6 0 -1.469327 -1.138024 -0.242218 8 8 0 -1.953061 -2.216817 0.060944 9 8 0 -2.155623 0.003123 0.218401 10 6 0 1.305101 -1.358864 0.292810 11 6 0 0.848922 -0.703859 1.434366 12 6 0 0.846101 0.693007 1.438199 13 6 0 1.303194 1.355679 0.301092 14 6 0 2.404737 0.763312 -0.509636 15 6 0 2.398967 -0.759574 -0.523226 16 1 0 1.155671 -2.445666 0.184484 17 1 0 0.354578 -1.262879 2.243408 18 1 0 0.347213 1.245673 2.248797 19 1 0 1.151088 2.442570 0.198121 20 1 0 2.364662 1.155937 -1.560357 21 1 0 3.375940 -1.135322 -0.108287 22 1 0 2.337338 -1.132393 -1.580615 23 1 0 3.377516 1.123787 -0.071540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576312 0.8576806 0.6507798 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 422.5253841230 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= 12.485001 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424405 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306060 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.442428 Diff=-0.136D+00 RMSDP= 0.283D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.403297 Diff= 0.391D-01 RMSDP= 0.121D-03. It= 6 PL= 0.643D-03 DiagD=F ESCF= -1.403663 Diff=-0.366D-03 RMSDP= 0.121D-03. It= 7 PL= 0.402D-04 DiagD=F ESCF= -1.403891 Diff=-0.228D-03 RMSDP= 0.173D-04. It= 8 PL= 0.332D-04 DiagD=F ESCF= -1.403791 Diff= 0.100D-03 RMSDP= 0.127D-04. It= 9 PL= 0.225D-04 DiagD=F ESCF= -1.403794 Diff=-0.260D-05 RMSDP= 0.230D-04. It= 10 PL= 0.744D-05 DiagD=F ESCF= -1.403799 Diff=-0.562D-05 RMSDP= 0.381D-05. It= 11 PL= 0.632D-05 DiagD=F ESCF= -1.403797 Diff= 0.262D-05 RMSDP= 0.287D-05. 3-point extrapolation. It= 12 PL= 0.466D-05 DiagD=F ESCF= -1.403797 Diff=-0.130D-06 RMSDP= 0.787D-05. It= 13 PL= 0.193D-04 DiagD=F ESCF= -1.403797 Diff=-0.504D-07 RMSDP= 0.328D-05. It= 14 PL= 0.510D-05 DiagD=F ESCF= -1.403797 Diff= 0.102D-06 RMSDP= 0.247D-05. It= 15 PL= 0.393D-05 DiagD=F ESCF= -1.403797 Diff=-0.961D-07 RMSDP= 0.766D-05. It= 16 PL= 0.476D-06 DiagD=F ESCF= -1.403797 Diff=-0.526D-06 RMSDP= 0.484D-07. It= 17 PL= 0.186D-06 DiagD=F ESCF= -1.403797 Diff= 0.399D-06 RMSDP= 0.345D-07. Energy= -0.051589595829 NIter= 18. Dipole moment= 2.303073 -0.004664 -0.760119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212442 -0.000185015 -0.000185846 2 6 0.000306812 0.000098124 -0.000057129 3 1 -0.000000686 0.000056893 0.000170250 4 1 0.000070285 0.000030495 0.000011022 5 6 -0.000027420 0.000020126 0.000105283 6 8 -0.000022709 -0.000002977 -0.000016316 7 6 0.000010201 0.000046458 -0.000052306 8 8 0.000015105 -0.000015452 0.000000066 9 8 -0.000025619 0.000005167 0.000025291 10 6 -0.000041839 0.000093020 0.000095309 11 6 -0.000623492 -0.000125244 -0.000020524 12 6 0.000749194 -0.000240555 -0.000074183 13 6 -0.000163301 0.000275376 0.000158316 14 6 0.000009662 -0.000022211 -0.000162197 15 6 -0.000041772 -0.000198050 -0.000216088 16 1 -0.000007644 0.000034912 0.000053710 17 1 0.000002451 0.000008376 -0.000029995 18 1 -0.000002783 -0.000001150 0.000003344 19 1 -0.000019924 -0.000010074 -0.000025329 20 1 -0.000036434 0.000030676 -0.000051249 21 1 0.000001343 -0.000011289 -0.000008051 22 1 0.000039817 0.000116111 0.000276052 23 1 0.000021196 -0.000003717 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749194 RMS 0.000155722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000563234 RMS 0.000102052 Search for a saddle point. Step number 52 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 21 26 28 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.16206 0.00203 0.00701 0.01164 0.01181 Eigenvalues --- 0.01432 0.01689 0.02062 0.02168 0.02728 Eigenvalues --- 0.03034 0.03575 0.04185 0.04389 0.05110 Eigenvalues --- 0.05536 0.05973 0.06236 0.07909 0.08556 Eigenvalues --- 0.09185 0.09829 0.10387 0.10640 0.11266 Eigenvalues --- 0.11405 0.11611 0.12270 0.13587 0.15178 Eigenvalues --- 0.17056 0.17555 0.19869 0.22607 0.28888 Eigenvalues --- 0.29482 0.30449 0.30623 0.31903 0.32923 Eigenvalues --- 0.33298 0.34081 0.35377 0.35775 0.36543 Eigenvalues --- 0.36822 0.38105 0.39216 0.40135 0.41610 Eigenvalues --- 0.42532 0.44983 0.48272 0.54183 0.62839 Eigenvalues --- 0.71503 0.75324 0.92137 1.10889 1.19175 Eigenvalues --- 1.20954 1.49683 5.463281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24100 0.02628 0.00656 -0.00300 0.01467 R6 R7 R8 R9 R10 1 -0.11685 0.00464 -0.01315 0.00488 -0.00101 R11 R12 R13 R14 R15 1 0.21853 0.04839 0.01594 -0.21173 -0.00600 R16 R17 R18 R19 R20 1 0.19854 0.00049 0.04147 0.00351 -0.03886 R21 R22 R23 R24 A1 1 0.00366 -0.01044 -0.01000 -0.00932 -0.01720 A2 A3 A4 A5 A6 1 -0.02061 -0.06948 -0.04174 -0.06256 0.06484 A7 A8 A9 A10 A11 1 -0.18647 -0.02191 0.02076 0.00082 -0.02396 A12 A13 A14 A15 A16 1 0.03988 -0.01633 0.02231 -0.01558 -0.03636 A17 A18 A19 A20 A21 1 -0.02556 -0.07922 0.00531 0.07091 -0.01971 A22 A23 A24 A25 A26 1 0.06097 -0.03928 -0.00377 -0.05228 -0.01646 A27 A28 A29 A30 A31 1 -0.08214 -0.02132 0.07870 -0.06995 0.08045 A32 A33 A34 A35 A36 1 0.02650 -0.01128 0.04961 -0.13146 0.05418 A37 A38 A39 D1 D2 1 -0.01469 0.06233 -0.08700 0.14877 0.21198 D3 D4 D5 D6 D7 1 -0.09257 -0.02936 0.08149 0.03461 -0.12679 D8 D9 D10 D11 D12 1 -0.17367 0.10354 -0.00439 -0.03769 0.01508 D13 D14 D15 D16 D17 1 0.05440 0.10717 -0.02910 -0.02527 -0.06254 D18 D19 D20 D21 D22 1 0.00690 0.04878 0.19839 0.18519 -0.02988 D23 D24 D25 D26 D27 1 -0.04309 -0.19477 -0.09914 -0.06657 0.02774 D28 D29 D30 D31 D32 1 0.12338 0.15594 0.00001 0.00909 0.01970 D33 D34 D35 D36 D37 1 0.02878 -0.22126 -0.01237 -0.24048 -0.03158 D38 D39 D40 D41 D42 1 0.20937 0.04096 0.10497 -0.00021 -0.16862 D43 D44 D45 D46 D47 1 -0.10461 -0.01029 -0.10402 -0.20203 0.13138 D48 D49 D50 D51 D52 1 0.03765 -0.06037 0.09264 -0.00108 -0.09910 D53 D54 D55 1 -0.11454 0.00341 -0.08858 RFO step: Lambda0=8.154818548D-07 Lambda=-3.95406759D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359470 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66163 -0.00024 0.00000 0.00036 0.00036 2.66199 R2 2.06532 -0.00003 0.00000 0.00003 0.00003 2.06535 R3 2.81409 -0.00001 0.00000 0.00004 0.00004 2.81413 R4 2.06541 0.00004 0.00000 0.00024 0.00024 2.06565 R5 2.81413 0.00002 0.00000 0.00005 0.00005 2.81418 R6 4.19953 0.00000 0.00000 0.00272 0.00272 4.20225 R7 2.30649 -0.00002 0.00000 0.00000 0.00000 2.30649 R8 2.66254 0.00000 0.00000 -0.00002 -0.00002 2.66252 R9 2.30647 -0.00002 0.00000 0.00002 0.00002 2.30649 R10 2.66270 -0.00006 0.00000 -0.00016 -0.00016 2.66253 R11 2.63227 -0.00012 0.00000 0.00035 0.00035 2.63262 R12 2.81665 0.00002 0.00000 0.00037 0.00037 2.81701 R13 2.08316 0.00000 0.00000 0.00004 0.00004 2.08320 R14 2.63971 0.00056 0.00000 0.00058 0.00058 2.64029 R15 2.07993 0.00001 0.00000 -0.00007 -0.00007 2.07985 R16 2.63282 -0.00031 0.00000 -0.00006 -0.00006 2.63276 R17 2.07990 0.00000 0.00000 -0.00005 -0.00005 2.07985 R18 2.81663 -0.00002 0.00000 0.00012 0.00012 2.81675 R19 2.08305 -0.00002 0.00000 0.00005 0.00005 2.08310 R20 2.87797 -0.00001 0.00000 -0.00010 -0.00011 2.87787 R21 2.12102 -0.00002 0.00000 0.00010 0.00010 2.12112 R22 2.12808 0.00001 0.00000 -0.00011 -0.00011 2.12796 R23 2.12780 -0.00001 0.00000 -0.00005 -0.00005 2.12775 R24 2.12194 -0.00030 0.00000 -0.00089 -0.00089 2.12105 A1 2.20140 0.00002 0.00000 -0.00011 -0.00011 2.20129 A2 1.86764 -0.00002 0.00000 -0.00010 -0.00010 1.86754 A3 2.10314 0.00006 0.00000 -0.00033 -0.00033 2.10282 A4 2.20287 -0.00005 0.00000 -0.00106 -0.00106 2.20181 A5 1.86736 0.00007 0.00000 -0.00010 -0.00010 1.86726 A6 2.10259 0.00000 0.00000 0.00086 0.00086 2.10345 A7 1.82161 -0.00021 0.00000 0.00111 0.00111 1.82272 A8 2.35203 0.00001 0.00000 0.00007 0.00007 2.35210 A9 1.90267 0.00003 0.00000 0.00008 0.00008 1.90275 A10 2.02845 -0.00003 0.00000 -0.00015 -0.00015 2.02830 A11 2.35220 0.00001 0.00000 -0.00016 -0.00016 2.35203 A12 1.90278 -0.00003 0.00000 0.00012 0.00012 1.90290 A13 2.02817 0.00002 0.00000 0.00005 0.00005 2.02821 A14 1.88428 -0.00004 0.00000 0.00000 0.00000 1.88428 A15 2.09435 0.00001 0.00000 -0.00030 -0.00030 2.09405 A16 2.09409 -0.00001 0.00000 -0.00048 -0.00048 2.09361 A17 2.02871 0.00001 0.00000 -0.00031 -0.00031 2.02840 A18 2.06365 -0.00008 0.00000 -0.00050 -0.00050 2.06314 A19 2.10675 0.00004 0.00000 0.00041 0.00041 2.10716 A20 2.10015 0.00003 0.00000 0.00008 0.00008 2.10023 A21 2.06319 -0.00003 0.00000 -0.00012 -0.00012 2.06307 A22 2.10026 0.00001 0.00000 0.00012 0.00012 2.10038 A23 2.10711 0.00002 0.00000 0.00013 0.00013 2.10724 A24 2.09137 0.00006 0.00000 0.00094 0.00094 2.09231 A25 2.09435 -0.00002 0.00000 -0.00030 -0.00030 2.09405 A26 2.02979 -0.00002 0.00000 -0.00031 -0.00031 2.02948 A27 1.98173 0.00003 0.00000 -0.00013 -0.00014 1.98159 A28 1.92174 0.00000 0.00000 -0.00057 -0.00057 1.92117 A29 1.87505 -0.00003 0.00000 0.00068 0.00068 1.87573 A30 1.91910 -0.00004 0.00000 -0.00049 -0.00049 1.91861 A31 1.90374 0.00002 0.00000 0.00059 0.00059 1.90433 A32 1.85777 0.00002 0.00000 -0.00003 -0.00003 1.85775 A33 1.98226 0.00002 0.00000 -0.00014 -0.00015 1.98211 A34 1.87637 -0.00007 0.00000 -0.00016 -0.00016 1.87620 A35 1.91961 0.00007 0.00000 -0.00090 -0.00090 1.91871 A36 1.90405 0.00009 0.00000 0.00063 0.00063 1.90467 A37 1.91837 -0.00013 0.00000 0.00035 0.00035 1.91872 A38 1.85860 0.00003 0.00000 0.00026 0.00026 1.85886 A39 1.75322 -0.00040 0.00000 -0.00104 -0.00104 1.75218 D1 -0.00092 -0.00005 0.00000 0.00203 0.00203 0.00110 D2 -2.64961 -0.00010 0.00000 0.00234 0.00234 -2.64726 D3 2.64671 0.00008 0.00000 0.00084 0.00084 2.64755 D4 -0.00197 0.00003 0.00000 0.00115 0.00115 -0.00082 D5 -3.12505 -0.00003 0.00000 -0.00056 -0.00056 -3.12560 D6 0.00681 -0.00003 0.00000 -0.00081 -0.00081 0.00600 D7 -0.44399 0.00007 0.00000 -0.00160 -0.00160 -0.44559 D8 2.68786 0.00008 0.00000 -0.00185 -0.00185 2.68602 D9 1.24847 -0.00022 0.00000 0.00612 0.00612 1.25459 D10 -2.44589 -0.00015 0.00000 0.00542 0.00542 -2.44046 D11 3.12780 0.00000 0.00000 -0.00101 -0.00101 3.12678 D12 -0.00347 -0.00002 0.00000 -0.00114 -0.00114 -0.00462 D13 0.44508 -0.00003 0.00000 -0.00009 -0.00009 0.44499 D14 -2.68619 -0.00005 0.00000 -0.00022 -0.00022 -2.68641 D15 0.36643 -0.00006 0.00000 -0.00868 -0.00868 0.35775 D16 -0.00898 0.00002 0.00000 0.00009 0.00009 -0.00889 D17 3.12491 0.00002 0.00000 -0.00011 -0.00011 3.12480 D18 0.00775 0.00000 0.00000 0.00064 0.00064 0.00838 D19 -3.12568 -0.00001 0.00000 0.00053 0.00053 -3.12515 D20 0.58611 -0.00002 0.00000 0.00070 0.00070 0.58680 D21 -2.72510 -0.00003 0.00000 0.00060 0.00060 -2.72449 D22 -2.95208 0.00001 0.00000 -0.00249 -0.00249 -2.95458 D23 0.01990 -0.00001 0.00000 -0.00258 -0.00259 0.01732 D24 -0.55112 0.00000 0.00000 -0.00468 -0.00468 -0.55580 D25 1.55707 0.00007 0.00000 -0.00410 -0.00410 1.55297 D26 -2.70925 0.00010 0.00000 -0.00435 -0.00435 -2.71360 D27 2.97274 -0.00002 0.00000 -0.00157 -0.00157 2.97116 D28 -1.20227 0.00005 0.00000 -0.00099 -0.00099 -1.20326 D29 0.81460 0.00008 0.00000 -0.00124 -0.00124 0.81336 D30 -0.00296 -0.00001 0.00000 0.00151 0.00150 -0.00145 D31 2.96976 0.00000 0.00000 0.00241 0.00241 2.97217 D32 -2.97560 0.00000 0.00000 0.00156 0.00156 -2.97404 D33 -0.00289 0.00001 0.00000 0.00247 0.00247 -0.00042 D34 -0.58929 0.00003 0.00000 -0.00002 -0.00002 -0.58931 D35 2.95337 0.00000 0.00000 -0.00090 -0.00090 2.95247 D36 2.72187 0.00002 0.00000 -0.00093 -0.00093 2.72094 D37 -0.01866 -0.00001 0.00000 -0.00180 -0.00180 -0.02046 D38 0.57305 0.00000 0.00000 -0.00388 -0.00388 0.56917 D39 2.73340 -0.00003 0.00000 -0.00506 -0.00506 2.72834 D40 -1.53350 -0.00002 0.00000 -0.00501 -0.00501 -1.53851 D41 -2.95524 0.00003 0.00000 -0.00305 -0.00305 -2.95829 D42 -0.79489 0.00001 0.00000 -0.00423 -0.00423 -0.79912 D43 1.22139 0.00001 0.00000 -0.00418 -0.00418 1.21721 D44 -0.01469 0.00002 0.00000 0.00586 0.00586 -0.00883 D45 -2.10723 0.00003 0.00000 0.00572 0.00572 -2.10151 D46 2.14412 0.00002 0.00000 0.00484 0.00484 2.14897 D47 -2.17647 0.00002 0.00000 0.00708 0.00708 -2.16940 D48 2.01417 0.00004 0.00000 0.00694 0.00694 2.02111 D49 -0.01766 0.00003 0.00000 0.00606 0.00606 -0.01160 D50 2.07563 0.00001 0.00000 0.00704 0.00704 2.08268 D51 -0.01691 0.00002 0.00000 0.00691 0.00691 -0.01001 D52 -2.04874 0.00001 0.00000 0.00603 0.00603 -2.04271 D53 0.57918 0.00027 0.00000 0.00486 0.00486 0.58403 D54 -1.61576 0.00029 0.00000 0.00543 0.00543 -1.61033 D55 2.60724 0.00024 0.00000 0.00435 0.00435 2.61159 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.011627 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-1.569363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741426 1.048013 -0.279112 2 6 0 -0.664704 0.964052 -0.288064 3 1 0 1.436320 0.210162 -0.180951 4 1 0 -1.256733 0.049671 -0.197147 5 6 0 1.111245 2.245996 -1.082668 6 8 0 2.163886 2.770478 -1.409156 7 6 0 -1.163875 2.110935 -1.096275 8 8 0 -2.267175 2.507732 -1.435401 9 8 0 -0.064267 2.864526 -1.552466 10 6 0 -1.363904 1.552007 1.671913 11 6 0 -0.780953 2.817261 1.681681 12 6 0 0.613647 2.901852 1.688421 13 6 0 1.345255 1.716210 1.686786 14 6 0 0.817580 0.517046 2.397652 15 6 0 -0.702254 0.421484 2.383475 16 1 0 -2.445782 1.445815 1.488865 17 1 0 -1.391784 3.719174 1.524254 18 1 0 1.112626 3.870932 1.535978 19 1 0 2.433423 1.740651 1.512360 20 1 0 1.263685 -0.416339 1.962133 21 1 0 -1.081788 0.420154 3.443535 22 1 0 -1.020099 -0.554697 1.929762 23 1 0 1.173534 0.572629 3.464536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408664 0.000000 3 H 1.092936 2.234755 0.000000 4 H 2.235184 1.093095 2.697880 0.000000 5 C 1.489171 2.329973 2.250198 3.348927 0.000000 6 O 2.503453 3.538495 2.931392 4.535680 1.220544 7 C 2.329749 1.489200 3.348398 2.250747 2.279166 8 O 3.538285 2.503446 4.535234 2.931950 3.406853 9 O 2.360146 2.360305 3.343422 3.343991 1.408943 10 C 2.914262 2.162424 3.615924 2.400392 3.767718 11 C 3.048374 2.706989 3.896494 3.378745 3.398291 12 C 2.706332 3.048892 3.378836 3.897258 2.890793 13 C 2.162372 2.916455 2.401024 3.618964 2.829366 14 C 2.729981 3.100008 2.669496 3.354727 3.897196 15 C 3.092915 2.726336 3.345809 2.665577 4.316454 16 H 3.666373 2.561603 4.402936 2.491123 4.461560 17 H 3.864947 3.376956 4.818616 4.055454 3.902749 18 H 3.376568 3.864710 4.056336 4.818674 3.081838 19 H 2.559682 3.666473 2.490766 4.404439 2.955959 20 H 2.727684 3.269181 2.239445 3.351442 4.047478 21 H 4.192424 3.794023 4.418355 3.663663 5.350664 22 H 3.248196 2.711393 3.327779 2.223735 4.632628 23 H 3.798369 4.196943 3.672875 4.425788 4.845730 6 7 8 9 10 6 O 0.000000 7 C 3.406888 0.000000 8 O 4.438922 1.220543 0.000000 9 O 2.234737 1.408952 2.234683 0.000000 10 C 4.839727 2.831126 3.374123 3.715963 0.000000 11 C 4.269372 2.891810 3.467111 3.312941 1.393124 12 C 3.466336 3.397009 4.267637 3.311240 2.394381 13 C 3.371424 3.767887 4.839856 3.714584 2.714171 14 C 4.624099 4.321362 5.307621 4.678862 2.521252 15 C 5.302508 3.895639 4.624416 4.676229 1.490699 16 H 5.603776 2.961186 3.116232 4.115101 1.102381 17 H 4.706135 3.083107 3.315638 3.458168 2.172370 18 H 3.315111 3.899846 4.702176 3.454912 3.395451 19 H 3.109413 4.458995 5.601189 4.110317 3.805356 20 H 4.725649 4.651238 5.706172 4.987979 3.295882 21 H 6.293412 4.845137 5.437567 5.654231 2.121162 22 H 5.687084 4.035241 4.717837 4.972988 2.150091 23 H 5.437298 5.350781 6.292255 5.652898 3.257495 11 12 13 14 15 11 C 0.000000 12 C 1.397180 0.000000 13 C 2.394389 1.393197 0.000000 14 C 2.891178 2.496377 1.490559 0.000000 15 C 2.497690 2.892563 2.520711 1.522901 0.000000 16 H 2.165572 3.394109 3.805818 3.512554 2.211215 17 H 1.100611 2.171801 3.395535 3.987197 3.476848 18 H 2.171887 1.100607 2.172483 3.475354 3.988826 19 H 3.394108 2.165864 1.102330 2.211764 3.511626 20 H 3.836061 3.392323 2.151798 1.122450 2.178163 21 H 2.990109 3.480481 3.264424 2.170451 1.125955 22 H 3.389519 3.830809 3.288002 2.178214 1.122412 23 H 3.469433 2.982170 2.120769 1.126070 2.170281 16 17 18 19 20 16 H 0.000000 17 H 2.506058 0.000000 18 H 4.306470 2.509031 0.000000 19 H 4.888162 4.306611 2.506623 0.000000 20 H 4.177529 4.934138 4.311046 2.494632 0.000000 21 H 2.594840 3.829265 4.512438 4.222542 2.897502 22 H 2.495798 4.309125 4.928465 4.167693 2.288200 23 H 4.214876 4.499588 3.821236 2.600497 1.800944 21 22 23 21 H 0.000000 22 H 1.801568 0.000000 23 H 2.260568 2.904896 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 -0.276199 0.703415 -1.026835 2 6 0 -0.278262 -0.705247 -1.026833 3 1 0 0.143011 1.347131 -1.804267 4 1 0 0.139820 -1.350747 -1.803618 5 6 0 -1.465146 1.140609 -0.243956 6 8 0 -1.946133 2.221248 0.057039 7 6 0 -1.467969 -1.138556 -0.242896 8 8 0 -1.951505 -2.217669 0.059480 9 8 0 -2.154563 0.002099 0.218234 10 6 0 1.302661 -1.358005 0.296294 11 6 0 0.845434 -0.699956 1.435903 12 6 0 0.845003 0.697224 1.436314 13 6 0 1.303519 1.356166 0.297650 14 6 0 2.404218 0.760870 -0.512196 15 6 0 2.399633 -0.762012 -0.518341 16 1 0 1.153607 -2.445214 0.191394 17 1 0 0.348716 -1.256204 2.245349 18 1 0 0.347646 1.252826 2.245806 19 1 0 1.152440 2.442948 0.191767 20 1 0 2.360693 1.147836 -1.564934 21 1 0 3.374995 -1.135635 -0.097804 22 1 0 2.341579 -1.140269 -1.573500 23 1 0 3.377744 1.124852 -0.078840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577899 0.8583259 0.6511344 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 422.5897619176 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= 12.484711 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424643 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306253 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.442531 Diff=-0.136D+00 RMSDP= 0.280D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403382 Diff= 0.391D-01 RMSDP= 0.117D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.403732 Diff=-0.350D-03 RMSDP= 0.112D-03. It= 7 PL= 0.398D-04 DiagD=F ESCF= -1.403937 Diff=-0.204D-03 RMSDP= 0.122D-04. It= 8 PL= 0.232D-04 DiagD=F ESCF= -1.403843 Diff= 0.933D-04 RMSDP= 0.864D-05. It= 9 PL= 0.150D-04 DiagD=F ESCF= -1.403845 Diff=-0.122D-05 RMSDP= 0.135D-04. It= 10 PL= 0.612D-05 DiagD=F ESCF= -1.403847 Diff=-0.203D-05 RMSDP= 0.300D-05. It= 11 PL= 0.487D-05 DiagD=F ESCF= -1.403846 Diff= 0.741D-06 RMSDP= 0.226D-05. 3-point extrapolation. It= 12 PL= 0.363D-05 DiagD=F ESCF= -1.403846 Diff=-0.811D-07 RMSDP= 0.650D-05. It= 13 PL= 0.155D-04 DiagD=F ESCF= -1.403846 Diff=-0.286D-07 RMSDP= 0.256D-05. It= 14 PL= 0.393D-05 DiagD=F ESCF= -1.403846 Diff= 0.585D-07 RMSDP= 0.193D-05. It= 15 PL= 0.303D-05 DiagD=F ESCF= -1.403846 Diff=-0.590D-07 RMSDP= 0.615D-05. It= 16 PL= 0.307D-06 DiagD=F ESCF= -1.403846 Diff=-0.337D-06 RMSDP= 0.669D-07. It= 17 PL= 0.178D-06 DiagD=F ESCF= -1.403846 Diff= 0.260D-06 RMSDP= 0.469D-07. Energy= -0.051591403637 NIter= 18. Dipole moment= 2.304369 -0.002557 -0.758825 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002898 -0.000074408 0.000014377 2 6 0.000038071 0.000112199 0.000136969 3 1 -0.000011466 0.000020026 0.000114001 4 1 0.000063129 0.000139185 -0.000040168 5 6 -0.000006680 -0.000016043 0.000002849 6 8 0.000001383 0.000000439 -0.000003623 7 6 -0.000058783 -0.000071628 -0.000034298 8 8 -0.000002248 0.000003469 -0.000002969 9 8 -0.000002771 0.000015602 0.000021122 10 6 0.000003562 0.000010059 0.000028904 11 6 0.000055937 -0.000068048 0.000028634 12 6 -0.000011134 -0.000016510 0.000052689 13 6 -0.000031811 -0.000026406 -0.000093407 14 6 -0.000006504 -0.000030413 -0.000178343 15 6 -0.000088577 0.000138181 -0.000227154 16 1 0.000013095 -0.000002059 -0.000047157 17 1 -0.000003355 -0.000000633 0.000006152 18 1 -0.000006585 -0.000003370 -0.000037344 19 1 0.000015505 0.000012612 0.000052263 20 1 -0.000004022 0.000017595 -0.000008347 21 1 0.000043291 -0.000011012 0.000014218 22 1 0.000011430 -0.000179832 0.000199592 23 1 -0.000014365 0.000030995 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227154 RMS 0.000066529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001043058 RMS 0.000122346 Search for a saddle point. Step number 53 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.16373 0.00135 0.00710 0.01138 0.01162 Eigenvalues --- 0.01419 0.01650 0.02058 0.02113 0.02714 Eigenvalues --- 0.03044 0.03553 0.04202 0.04376 0.05093 Eigenvalues --- 0.05527 0.05974 0.06242 0.07908 0.08534 Eigenvalues --- 0.09131 0.09787 0.10392 0.10622 0.11265 Eigenvalues --- 0.11393 0.11608 0.12248 0.13537 0.15178 Eigenvalues --- 0.17057 0.17552 0.19873 0.22592 0.28839 Eigenvalues --- 0.29481 0.30447 0.30583 0.31897 0.32917 Eigenvalues --- 0.33297 0.34113 0.35376 0.35777 0.36539 Eigenvalues --- 0.36823 0.38102 0.39206 0.40137 0.41626 Eigenvalues --- 0.42531 0.44979 0.48248 0.54180 0.62896 Eigenvalues --- 0.71491 0.75168 0.92071 1.10748 1.19175 Eigenvalues --- 1.20946 1.49450 5.423601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.24226 -0.02591 -0.00731 0.00283 -0.01360 R6 R7 R8 R9 R10 1 0.10609 -0.00471 0.01347 -0.00490 0.00097 R11 R12 R13 R14 R15 1 -0.21954 -0.04748 -0.01599 0.21250 0.00630 R16 R17 R18 R19 R20 1 -0.20015 -0.00046 -0.04176 -0.00396 0.03712 R21 R22 R23 R24 A1 1 -0.00273 0.01046 0.00908 0.01191 0.01793 A2 A3 A4 A5 A6 1 0.02261 0.06465 0.04289 0.06102 -0.06754 A7 A8 A9 A10 A11 1 0.18302 0.02256 -0.02172 -0.00051 0.02380 A12 A13 A14 A15 A16 1 -0.03935 0.01595 -0.02237 0.01862 0.03546 A17 A18 A19 A20 A21 1 0.02369 0.08074 -0.00683 -0.07182 0.02042 A22 A23 A24 A25 A26 1 -0.06192 0.03977 0.00351 0.05425 0.01639 A27 A28 A29 A30 A31 1 0.08604 0.01705 -0.07985 0.06939 -0.07912 A32 A33 A34 A35 A36 1 -0.02565 0.00977 -0.04511 0.12676 -0.05220 A37 A38 A39 D1 D2 1 0.01604 -0.06367 0.09410 -0.15179 -0.20746 D3 D4 D5 D6 D7 1 0.08330 0.02763 -0.07738 -0.03326 0.12675 D8 D9 D10 D11 D12 1 0.17087 -0.11006 -0.00996 0.03855 -0.01349 D13 D14 D15 D16 D17 1 -0.04797 -0.10001 0.03889 0.02491 0.06001 D18 D19 D20 D21 D22 1 -0.00769 -0.04900 -0.20583 -0.19885 0.02085 D23 D24 D25 D26 D27 1 0.02782 0.20485 0.11388 0.07976 -0.01632 D28 D29 D30 D31 D32 1 -0.10729 -0.14142 0.00011 -0.00740 -0.01331 D33 D34 D35 D36 D37 1 -0.02082 0.22822 0.01402 0.24596 0.03176 D38 D39 D40 D41 D42 1 -0.21314 -0.04618 -0.11204 0.00199 0.16895 D43 D44 D45 D46 D47 1 0.10310 0.00623 0.09386 0.19169 -0.13195 D48 D49 D50 D51 D52 1 -0.04432 0.05351 -0.09473 -0.00709 0.09073 D53 D54 D55 1 0.10750 -0.00603 0.08376 RFO step: Lambda0=9.514555389D-08 Lambda=-1.22670963D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233306 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66199 -0.00005 0.00000 -0.00003 -0.00003 2.66196 R2 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R3 2.81413 0.00000 0.00000 0.00006 0.00006 2.81418 R4 2.06565 -0.00005 0.00000 -0.00015 -0.00015 2.06550 R5 2.81418 -0.00004 0.00000 -0.00012 -0.00012 2.81407 R6 4.20225 -0.00017 0.00000 0.00389 0.00389 4.20614 R7 2.30649 0.00000 0.00000 0.00000 0.00000 2.30649 R8 2.66252 0.00004 0.00000 -0.00002 -0.00002 2.66250 R9 2.30649 0.00000 0.00000 0.00001 0.00001 2.30650 R10 2.66253 0.00001 0.00000 0.00006 0.00006 2.66259 R11 2.63262 -0.00005 0.00000 0.00004 0.00004 2.63267 R12 2.81701 -0.00004 0.00000 -0.00002 -0.00002 2.81699 R13 2.08320 0.00000 0.00000 -0.00002 -0.00002 2.08318 R14 2.64029 -0.00004 0.00000 -0.00029 -0.00029 2.64000 R15 2.07985 0.00000 0.00000 0.00001 0.00001 2.07986 R16 2.63276 -0.00004 0.00000 0.00011 0.00011 2.63287 R17 2.07985 0.00000 0.00000 0.00001 0.00001 2.07985 R18 2.81675 -0.00004 0.00000 0.00005 0.00005 2.81679 R19 2.08310 0.00001 0.00000 0.00002 0.00002 2.08312 R20 2.87787 -0.00002 0.00000 0.00003 0.00003 2.87790 R21 2.12112 -0.00001 0.00000 0.00005 0.00005 2.12118 R22 2.12796 0.00000 0.00000 -0.00007 -0.00007 2.12789 R23 2.12775 0.00000 0.00000 0.00007 0.00007 2.12781 R24 2.12105 -0.00013 0.00000 -0.00004 -0.00004 2.12101 A1 2.20129 0.00001 0.00000 0.00007 0.00007 2.20136 A2 1.86754 -0.00006 0.00000 -0.00004 -0.00004 1.86751 A3 2.10282 0.00006 0.00000 -0.00024 -0.00024 2.10258 A4 2.20181 -0.00001 0.00000 -0.00022 -0.00022 2.20159 A5 1.86726 0.00010 0.00000 0.00007 0.00007 1.86733 A6 2.10345 -0.00007 0.00000 0.00039 0.00039 2.10383 A7 1.82272 -0.00049 0.00000 0.00178 0.00178 1.82450 A8 2.35210 0.00000 0.00000 -0.00004 -0.00004 2.35205 A9 1.90275 0.00001 0.00000 -0.00001 -0.00001 1.90274 A10 2.02830 -0.00001 0.00000 0.00005 0.00005 2.02835 A11 2.35203 0.00003 0.00000 0.00005 0.00005 2.35208 A12 1.90290 -0.00006 0.00000 -0.00002 -0.00002 1.90288 A13 2.02821 0.00003 0.00000 -0.00002 -0.00002 2.02819 A14 1.88428 0.00001 0.00000 0.00000 0.00000 1.88428 A15 2.09405 -0.00002 0.00000 -0.00062 -0.00062 2.09342 A16 2.09361 0.00001 0.00000 0.00020 0.00020 2.09381 A17 2.02840 0.00001 0.00000 0.00031 0.00031 2.02871 A18 2.06314 0.00002 0.00000 -0.00002 -0.00002 2.06313 A19 2.10716 -0.00001 0.00000 -0.00008 -0.00008 2.10708 A20 2.10023 -0.00001 0.00000 0.00008 0.00009 2.10032 A21 2.06307 -0.00001 0.00000 0.00005 0.00005 2.06311 A22 2.10038 0.00000 0.00000 0.00003 0.00003 2.10040 A23 2.10724 0.00000 0.00000 -0.00009 -0.00009 2.10715 A24 2.09231 -0.00003 0.00000 0.00033 0.00033 2.09263 A25 2.09405 0.00001 0.00000 -0.00004 -0.00004 2.09401 A26 2.02948 0.00001 0.00000 -0.00002 -0.00002 2.02946 A27 1.98159 0.00003 0.00000 0.00001 0.00000 1.98160 A28 1.92117 -0.00002 0.00000 -0.00025 -0.00025 1.92093 A29 1.87573 -0.00002 0.00000 0.00027 0.00027 1.87600 A30 1.91861 0.00000 0.00000 0.00003 0.00003 1.91864 A31 1.90433 -0.00002 0.00000 -0.00002 -0.00002 1.90431 A32 1.85775 0.00002 0.00000 -0.00004 -0.00004 1.85771 A33 1.98211 -0.00003 0.00000 -0.00006 -0.00006 1.98205 A34 1.87620 0.00001 0.00000 -0.00045 -0.00045 1.87575 A35 1.91871 0.00004 0.00000 0.00026 0.00026 1.91897 A36 1.90467 0.00005 0.00000 -0.00017 -0.00017 1.90450 A37 1.91872 -0.00011 0.00000 0.00030 0.00030 1.91902 A38 1.85886 0.00005 0.00000 0.00012 0.00012 1.85897 A39 1.75218 -0.00104 0.00000 -0.00211 -0.00211 1.75007 D1 0.00110 -0.00005 0.00000 0.00116 0.00116 0.00226 D2 -2.64726 -0.00006 0.00000 0.00054 0.00054 -2.64673 D3 2.64755 0.00000 0.00000 0.00065 0.00065 2.64820 D4 -0.00082 -0.00001 0.00000 0.00003 0.00003 -0.00079 D5 -3.12560 -0.00001 0.00000 0.00031 0.00031 -3.12529 D6 0.00600 0.00001 0.00000 -0.00001 -0.00001 0.00599 D7 -0.44559 0.00002 0.00000 -0.00006 -0.00006 -0.44565 D8 2.68602 0.00004 0.00000 -0.00038 -0.00038 2.68564 D9 1.25459 -0.00028 0.00000 0.00325 0.00325 1.25783 D10 -2.44046 -0.00023 0.00000 0.00383 0.00383 -2.43663 D11 3.12678 0.00001 0.00000 0.00023 0.00023 3.12702 D12 -0.00462 0.00001 0.00000 -0.00005 -0.00005 -0.00466 D13 0.44499 -0.00001 0.00000 -0.00014 -0.00014 0.44485 D14 -2.68641 -0.00002 0.00000 -0.00042 -0.00042 -2.68683 D15 0.35775 -0.00031 0.00000 -0.00503 -0.00503 0.35272 D16 -0.00889 -0.00001 0.00000 -0.00002 -0.00002 -0.00891 D17 3.12480 0.00001 0.00000 -0.00027 -0.00027 3.12452 D18 0.00838 0.00000 0.00000 0.00004 0.00004 0.00842 D19 -3.12515 0.00000 0.00000 -0.00018 -0.00018 -3.12533 D20 0.58680 0.00004 0.00000 0.00110 0.00110 0.58790 D21 -2.72449 0.00001 0.00000 0.00104 0.00104 -2.72345 D22 -2.95458 0.00005 0.00000 0.00083 0.00083 -2.95375 D23 0.01732 0.00003 0.00000 0.00077 0.00077 0.01809 D24 -0.55580 -0.00005 0.00000 -0.00356 -0.00356 -0.55936 D25 1.55297 0.00001 0.00000 -0.00413 -0.00413 1.54884 D26 -2.71360 0.00009 0.00000 -0.00411 -0.00411 -2.71771 D27 2.97116 -0.00006 0.00000 -0.00329 -0.00329 2.96788 D28 -1.20326 -0.00001 0.00000 -0.00386 -0.00386 -1.20711 D29 0.81336 0.00007 0.00000 -0.00383 -0.00383 0.80953 D30 -0.00145 0.00000 0.00000 0.00044 0.00044 -0.00101 D31 2.97217 -0.00002 0.00000 0.00033 0.00033 2.97250 D32 -2.97404 0.00003 0.00000 0.00052 0.00052 -2.97353 D33 -0.00042 0.00000 0.00000 0.00040 0.00040 -0.00002 D34 -0.58931 -0.00001 0.00000 0.00042 0.00042 -0.58889 D35 2.95247 0.00001 0.00000 -0.00033 -0.00033 2.95214 D36 2.72094 0.00001 0.00000 0.00052 0.00052 2.72147 D37 -0.02046 0.00004 0.00000 -0.00023 -0.00023 -0.02069 D38 0.56917 0.00000 0.00000 -0.00295 -0.00295 0.56622 D39 2.72834 0.00001 0.00000 -0.00310 -0.00310 2.72524 D40 -1.53851 0.00002 0.00000 -0.00313 -0.00313 -1.54164 D41 -2.95829 -0.00003 0.00000 -0.00223 -0.00223 -2.96053 D42 -0.79912 -0.00001 0.00000 -0.00238 -0.00238 -0.80150 D43 1.21721 -0.00001 0.00000 -0.00241 -0.00241 1.21480 D44 -0.00883 0.00003 0.00000 0.00423 0.00423 -0.00460 D45 -2.10151 0.00000 0.00000 0.00496 0.00496 -2.09654 D46 2.14897 -0.00002 0.00000 0.00475 0.00475 2.15372 D47 -2.16940 0.00003 0.00000 0.00453 0.00453 -2.16487 D48 2.02111 0.00000 0.00000 0.00526 0.00526 2.02637 D49 -0.01160 -0.00003 0.00000 0.00505 0.00505 -0.00655 D50 2.08268 0.00002 0.00000 0.00457 0.00457 2.08724 D51 -0.01001 -0.00001 0.00000 0.00530 0.00530 -0.00470 D52 -2.04271 -0.00004 0.00000 0.00509 0.00509 -2.03762 D53 0.58403 0.00007 0.00000 0.00341 0.00341 0.58744 D54 -1.61033 0.00016 0.00000 0.00309 0.00309 -1.60724 D55 2.61159 0.00013 0.00000 0.00307 0.00307 2.61466 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.008961 0.001800 NO RMS Displacement 0.002336 0.001200 NO Predicted change in Energy=-5.657304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742789 1.049116 -0.279629 2 6 0 -0.663210 0.963218 -0.288212 3 1 0 1.438923 0.212239 -0.182023 4 1 0 -1.253717 0.048027 -0.196485 5 6 0 1.110702 2.247574 -1.083405 6 8 0 2.162542 2.773324 -1.410428 7 6 0 -1.164243 2.109240 -1.096380 8 8 0 -2.268201 2.504571 -1.435089 9 8 0 -0.065811 2.864385 -1.552930 10 6 0 -1.363842 1.552498 1.671121 11 6 0 -0.780431 2.817559 1.681587 12 6 0 0.614043 2.901610 1.689549 13 6 0 1.345289 1.715679 1.687825 14 6 0 0.816748 0.515838 2.396955 15 6 0 -0.703258 0.422526 2.384522 16 1 0 -2.445435 1.446454 1.486365 17 1 0 -1.390861 3.719668 1.523707 18 1 0 1.113544 3.870566 1.537999 19 1 0 2.433571 1.739874 1.514010 20 1 0 1.260965 -0.417198 1.958694 21 1 0 -1.081599 0.424896 3.445043 22 1 0 -1.023330 -0.554304 1.933841 23 1 0 1.174132 0.568387 3.463474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408647 0.000000 3 H 1.092929 2.234773 0.000000 4 H 2.234979 1.093018 2.697682 0.000000 5 C 1.489201 2.329950 2.250069 3.348898 0.000000 6 O 2.503457 3.538464 2.931170 4.535607 1.220543 7 C 2.329746 1.489139 3.348304 2.250870 2.279184 8 O 3.538290 2.503416 4.535166 2.932223 3.406863 9 O 2.360155 2.360261 3.343276 3.344090 1.408933 10 C 2.914912 2.162666 3.617448 2.400732 3.767481 11 C 3.048599 2.707846 3.896956 3.379566 3.398006 12 C 2.706653 3.049636 3.378746 3.897254 2.892007 13 C 2.162911 2.916331 2.401130 3.617529 2.831547 14 C 2.730194 3.098475 2.670281 3.351358 3.898490 15 C 3.095378 2.727170 3.349673 2.665492 4.318306 16 H 3.666249 2.561048 4.403980 2.491540 4.460002 17 H 3.864755 3.377949 4.818636 4.056946 3.901526 18 H 3.376657 3.865821 4.055577 4.819146 3.083159 19 H 2.559890 3.666232 2.489884 4.402754 2.958768 20 H 2.725559 3.264443 2.238420 3.344377 4.046968 21 H 4.194189 3.795001 4.421975 3.665021 5.351185 22 H 3.254164 2.714789 3.335739 2.225796 4.637714 23 H 3.798418 4.196054 3.672411 4.422729 4.847454 6 7 8 9 10 6 O 0.000000 7 C 3.406924 0.000000 8 O 4.438955 1.220546 0.000000 9 O 2.234761 1.408984 2.234698 0.000000 10 C 4.839601 2.829994 3.372365 3.714894 0.000000 11 C 4.268911 2.892426 3.467721 3.312850 1.393146 12 C 3.467587 3.398758 4.269466 3.313194 2.394258 13 C 3.374268 3.768878 4.840687 3.716614 2.714092 14 C 4.626399 4.320491 5.306273 4.679335 2.521204 15 C 5.304781 3.895406 4.623136 4.676809 1.490688 16 H 5.602271 2.958261 3.112220 4.112232 1.102372 17 H 4.704401 3.083779 3.316724 3.457305 2.172345 18 H 3.316257 3.902632 4.705464 3.457906 3.395379 19 H 3.113489 4.460363 5.602554 4.113096 3.805278 20 H 4.726864 4.647365 5.701711 4.986043 3.294240 21 H 6.294058 4.844417 5.435878 5.653553 2.120837 22 H 5.692716 4.036900 4.717638 4.976128 2.150253 23 H 5.440002 5.351122 6.292407 5.654501 3.259190 11 12 13 14 15 11 C 0.000000 12 C 1.397028 0.000000 13 C 2.394340 1.393254 0.000000 14 C 2.891479 2.496682 1.490583 0.000000 15 C 2.497250 2.892080 2.520749 1.522918 0.000000 16 H 2.165705 3.393990 3.805608 3.512415 2.211401 17 H 1.100614 2.171719 3.395500 3.987559 3.476341 18 H 2.171769 1.100610 2.172485 3.475643 3.988276 19 H 3.394009 2.165900 1.102341 2.211781 3.511822 20 H 3.835067 3.391966 2.151660 1.122479 2.178219 21 H 2.987527 3.477222 3.262472 2.170364 1.125990 22 H 3.389999 3.831973 3.289940 2.178432 1.122389 23 H 3.471918 2.984031 2.120968 1.126032 2.170255 16 17 18 19 20 16 H 0.000000 17 H 2.506197 0.000000 18 H 4.306427 2.508988 0.000000 19 H 4.887900 4.306502 2.506570 0.000000 20 H 4.175368 4.933057 4.310874 2.495137 0.000000 21 H 2.596161 3.826578 4.508670 4.220720 2.899304 22 H 2.495125 4.309307 4.929746 4.170094 2.288542 23 H 4.216780 4.502495 3.823024 2.599804 1.800911 21 22 23 21 H 0.000000 22 H 1.801656 0.000000 23 H 2.260365 2.903284 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 -0.277335 0.704073 -1.026625 2 6 0 -0.277995 -0.704574 -1.027000 3 1 0 0.140724 1.348473 -1.804101 4 1 0 0.141182 -1.349209 -1.803803 5 6 0 -1.466661 1.139826 -0.243463 6 8 0 -1.948833 2.219902 0.057651 7 6 0 -1.467128 -1.139358 -0.243123 8 8 0 -1.949430 -2.219053 0.059163 9 8 0 -2.154845 0.000475 0.218462 10 6 0 1.302200 -1.357108 0.297503 11 6 0 0.845750 -0.697677 1.436652 12 6 0 0.846324 0.699351 1.435759 13 6 0 1.304501 1.356983 0.296133 14 6 0 2.403826 0.760292 -0.514598 15 6 0 2.400361 -0.762621 -0.516608 16 1 0 1.151748 -2.444162 0.193096 17 1 0 0.348822 -1.252895 2.246681 18 1 0 0.349867 1.256092 2.245026 19 1 0 1.153809 2.443735 0.189284 20 1 0 2.357315 1.144411 -1.568281 21 1 0 3.374941 -1.134213 -0.092382 22 1 0 2.345218 -1.144098 -1.570738 23 1 0 3.378175 1.126137 -0.084775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577494 0.8580693 0.6510030 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 422.5652488326 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= 12.484752 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424657 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306226 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442516 Diff=-0.136D+00 RMSDP= 0.282D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403384 Diff= 0.391D-01 RMSDP= 0.119D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.403741 Diff=-0.357D-03 RMSDP= 0.116D-03. It= 7 PL= 0.395D-04 DiagD=F ESCF= -1.403956 Diff=-0.215D-03 RMSDP= 0.146D-04. It= 8 PL= 0.277D-04 DiagD=F ESCF= -1.403860 Diff= 0.962D-04 RMSDP= 0.106D-04. It= 9 PL= 0.184D-04 DiagD=F ESCF= -1.403862 Diff=-0.182D-05 RMSDP= 0.178D-04. It= 10 PL= 0.685D-05 DiagD=F ESCF= -1.403865 Diff=-0.346D-05 RMSDP= 0.347D-05. It= 11 PL= 0.563D-05 DiagD=F ESCF= -1.403864 Diff= 0.143D-05 RMSDP= 0.262D-05. 3-point extrapolation. It= 12 PL= 0.418D-05 DiagD=F ESCF= -1.403864 Diff=-0.108D-06 RMSDP= 0.739D-05. It= 13 PL= 0.176D-04 DiagD=F ESCF= -1.403864 Diff=-0.394D-07 RMSDP= 0.297D-05. It= 14 PL= 0.454D-05 DiagD=F ESCF= -1.403864 Diff= 0.804D-07 RMSDP= 0.224D-05. It= 15 PL= 0.350D-05 DiagD=F ESCF= -1.403864 Diff=-0.791D-07 RMSDP= 0.707D-05. It= 16 PL= 0.348D-06 DiagD=F ESCF= -1.403864 Diff=-0.447D-06 RMSDP= 0.638D-07. It= 17 PL= 0.172D-06 DiagD=F ESCF= -1.403864 Diff= 0.343D-06 RMSDP= 0.460D-07. Energy= -0.051592055031 NIter= 18. Dipole moment= 2.304171 -0.000127 -0.759124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049163 -0.000085792 0.000002343 2 6 0.000127859 0.000132615 0.000146571 3 1 -0.000007238 0.000019429 0.000136098 4 1 0.000020453 0.000112254 -0.000026359 5 6 -0.000004483 -0.000019903 0.000029867 6 8 -0.000010227 0.000005079 0.000004454 7 6 -0.000057641 -0.000037263 -0.000039336 8 8 0.000002753 -0.000003996 -0.000008294 9 8 -0.000008833 0.000010630 0.000021649 10 6 0.000011228 0.000022979 0.000056483 11 6 -0.000161242 -0.000097217 -0.000019162 12 6 0.000232232 -0.000110810 0.000047511 13 6 -0.000055361 0.000055488 -0.000097378 14 6 -0.000004573 -0.000026093 -0.000245850 15 6 -0.000099798 0.000149041 -0.000224636 16 1 0.000011749 0.000004755 -0.000021056 17 1 -0.000000608 0.000005856 -0.000001065 18 1 -0.000002572 -0.000003327 -0.000035890 19 1 0.000002137 0.000011247 0.000065013 20 1 -0.000009474 0.000015790 0.000006140 21 1 0.000037292 -0.000039958 0.000010094 22 1 0.000035858 -0.000166648 0.000183758 23 1 -0.000010349 0.000045846 0.000009043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245850 RMS 0.000080645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001308418 RMS 0.000159101 Search for a saddle point. Step number 54 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Eigenvalues --- -0.15636 0.00149 0.00689 0.01082 0.01204 Eigenvalues --- 0.01410 0.01599 0.02034 0.02338 0.02660 Eigenvalues --- 0.03060 0.03535 0.04219 0.04366 0.05085 Eigenvalues --- 0.05516 0.05980 0.06241 0.07908 0.08447 Eigenvalues --- 0.09086 0.09750 0.10402 0.10613 0.11266 Eigenvalues --- 0.11389 0.11603 0.12201 0.13446 0.15188 Eigenvalues --- 0.17059 0.17558 0.19878 0.22572 0.28753 Eigenvalues --- 0.29481 0.30431 0.30542 0.31899 0.32902 Eigenvalues --- 0.33290 0.34039 0.35375 0.35775 0.36530 Eigenvalues --- 0.36816 0.37993 0.39200 0.40118 0.41645 Eigenvalues --- 0.42530 0.44976 0.48227 0.54178 0.62958 Eigenvalues --- 0.71459 0.74996 0.92000 1.10613 1.19175 Eigenvalues --- 1.20936 1.49275 5.374811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.24082 -0.02501 -0.00743 0.00102 -0.01368 R6 R7 R8 R9 R10 1 0.10958 -0.00483 0.01443 -0.00498 0.00179 R11 R12 R13 R14 R15 1 -0.22045 -0.04606 -0.01593 0.21187 0.00693 R16 R17 R18 R19 R20 1 -0.20170 -0.00040 -0.04149 -0.00429 0.03333 R21 R22 R23 R24 A1 1 -0.00124 0.01009 0.00740 0.01467 0.01872 A2 A3 A4 A5 A6 1 0.02301 0.05786 0.03327 0.06121 -0.06993 A7 A8 A9 A10 A11 1 0.16789 0.02355 -0.02259 -0.00068 0.02506 A12 A13 A14 A15 A16 1 -0.04009 0.01538 -0.02139 0.02554 0.03160 A17 A18 A19 A20 A21 1 0.01689 0.08394 -0.00912 -0.07560 0.02115 A22 A23 A24 A25 A26 1 -0.06333 0.04161 0.00418 0.05554 0.01364 A27 A28 A29 A30 A31 1 0.09278 0.00894 -0.08273 0.06705 -0.07619 A32 A33 A34 A35 A36 1 -0.02199 0.00706 -0.03516 0.11301 -0.04493 A37 A38 A39 D1 D2 1 0.02120 -0.06961 0.10536 -0.16169 -0.19293 D3 D4 D5 D6 D7 1 0.05969 0.02844 -0.06714 -0.03188 0.12658 D8 D9 D10 D11 D12 1 0.16183 -0.08584 -0.01292 0.03260 -0.01624 D13 D14 D15 D16 D17 1 -0.02863 -0.07747 0.01117 0.02181 0.04990 D18 D19 D20 D21 D22 1 -0.00408 -0.04287 -0.22798 -0.24036 -0.01375 D23 D24 D25 D26 D27 1 -0.02613 0.22140 0.14485 0.10195 0.01171 D28 D29 D30 D31 D32 1 -0.06484 -0.10774 0.01184 0.01224 0.01754 D33 D34 D35 D36 D37 1 0.01795 0.23563 0.02385 0.24575 0.03397 D38 D39 D40 D41 D42 1 -0.22487 -0.06235 -0.12968 -0.01123 0.15130 D43 D44 D45 D46 D47 1 0.08397 0.00618 0.07778 0.17567 -0.12444 D48 D49 D50 D51 D52 1 -0.05284 0.04505 -0.09200 -0.02040 0.07749 D53 D54 D55 1 0.12117 0.01705 0.09889 RFO step: Lambda0=5.079567741D-08 Lambda=-1.75042394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125049 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66196 -0.00010 0.00000 -0.00009 -0.00009 2.66187 R2 2.06534 -0.00001 0.00000 0.00002 0.00002 2.06535 R3 2.81418 -0.00001 0.00000 -0.00006 -0.00006 2.81412 R4 2.06550 -0.00001 0.00000 0.00005 0.00005 2.06555 R5 2.81407 -0.00002 0.00000 0.00006 0.00006 2.81413 R6 4.20614 -0.00022 0.00000 0.00438 0.00438 4.21053 R7 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30649 R8 2.66250 0.00004 0.00000 0.00003 0.00003 2.66253 R9 2.30650 0.00000 0.00000 -0.00001 -0.00001 2.30649 R10 2.66259 -0.00001 0.00000 -0.00007 -0.00007 2.66252 R11 2.63267 -0.00008 0.00000 0.00006 0.00006 2.63273 R12 2.81699 -0.00004 0.00000 -0.00002 -0.00002 2.81697 R13 2.08318 -0.00001 0.00000 0.00000 0.00000 2.08318 R14 2.64000 0.00016 0.00000 0.00048 0.00048 2.64048 R15 2.07986 0.00001 0.00000 -0.00006 -0.00006 2.07980 R16 2.63287 -0.00014 0.00000 -0.00015 -0.00015 2.63272 R17 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07985 R18 2.81679 -0.00005 0.00000 -0.00001 -0.00001 2.81678 R19 2.08312 -0.00001 0.00000 -0.00002 -0.00002 2.08310 R20 2.87790 -0.00001 0.00000 0.00008 0.00008 2.87797 R21 2.12118 -0.00002 0.00000 -0.00008 -0.00008 2.12110 R22 2.12789 0.00001 0.00000 0.00009 0.00009 2.12798 R23 2.12781 0.00000 0.00000 0.00010 0.00010 2.12791 R24 2.12101 -0.00017 0.00000 -0.00010 -0.00010 2.12090 A1 2.20136 0.00001 0.00000 0.00011 0.00011 2.20147 A2 1.86751 -0.00005 0.00000 0.00001 0.00001 1.86751 A3 2.10258 0.00007 0.00000 0.00043 0.00043 2.10301 A4 2.20159 -0.00002 0.00000 0.00024 0.00024 2.20183 A5 1.86733 0.00010 0.00000 0.00001 0.00001 1.86734 A6 2.10383 -0.00006 0.00000 0.00006 0.00006 2.10390 A7 1.82450 -0.00075 0.00000 0.00093 0.00093 1.82543 A8 2.35205 0.00000 0.00000 0.00009 0.00009 2.35214 A9 1.90274 0.00001 0.00000 0.00000 0.00000 1.90274 A10 2.02835 -0.00001 0.00000 -0.00009 -0.00009 2.02826 A11 2.35208 0.00004 0.00000 -0.00006 -0.00006 2.35202 A12 1.90288 -0.00007 0.00000 -0.00003 -0.00003 1.90285 A13 2.02819 0.00003 0.00000 0.00008 0.00008 2.02828 A14 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A15 2.09342 -0.00001 0.00000 -0.00036 -0.00036 2.09307 A16 2.09381 0.00001 0.00000 0.00013 0.00013 2.09394 A17 2.02871 0.00000 0.00000 0.00024 0.00024 2.02895 A18 2.06313 -0.00001 0.00000 -0.00029 -0.00029 2.06284 A19 2.10708 0.00001 0.00000 0.00040 0.00040 2.10748 A20 2.10032 0.00000 0.00000 0.00011 0.00011 2.10043 A21 2.06311 -0.00001 0.00000 0.00000 0.00000 2.06311 A22 2.10040 0.00000 0.00000 -0.00008 -0.00008 2.10032 A23 2.10715 0.00000 0.00000 0.00000 0.00000 2.10716 A24 2.09263 -0.00002 0.00000 0.00012 0.00012 2.09276 A25 2.09401 0.00001 0.00000 0.00006 0.00006 2.09406 A26 2.02946 0.00000 0.00000 -0.00008 -0.00008 2.02937 A27 1.98160 0.00005 0.00000 -0.00002 -0.00002 1.98158 A28 1.92093 -0.00003 0.00000 0.00015 0.00015 1.92108 A29 1.87600 -0.00002 0.00000 -0.00008 -0.00008 1.87593 A30 1.91864 0.00000 0.00000 0.00035 0.00035 1.91899 A31 1.90431 -0.00003 0.00000 -0.00039 -0.00039 1.90393 A32 1.85771 0.00002 0.00000 -0.00003 -0.00003 1.85767 A33 1.98205 -0.00003 0.00000 -0.00010 -0.00010 1.98195 A34 1.87575 0.00001 0.00000 -0.00046 -0.00046 1.87529 A35 1.91897 0.00002 0.00000 0.00089 0.00089 1.91986 A36 1.90450 0.00007 0.00000 -0.00043 -0.00043 1.90407 A37 1.91902 -0.00013 0.00000 0.00018 0.00018 1.91920 A38 1.85897 0.00007 0.00000 -0.00012 -0.00012 1.85885 A39 1.75007 -0.00131 0.00000 -0.00257 -0.00257 1.74750 D1 0.00226 -0.00004 0.00000 0.00040 0.00040 0.00266 D2 -2.64673 -0.00009 0.00000 -0.00026 -0.00026 -2.64699 D3 2.64820 0.00004 0.00000 0.00164 0.00164 2.64984 D4 -0.00079 0.00000 0.00000 0.00099 0.00099 0.00020 D5 -3.12529 -0.00002 0.00000 -0.00132 -0.00132 -3.12661 D6 0.00599 0.00000 0.00000 -0.00066 -0.00066 0.00533 D7 -0.44565 0.00003 0.00000 -0.00026 -0.00026 -0.44590 D8 2.68564 0.00006 0.00000 0.00040 0.00040 2.68604 D9 1.25783 -0.00036 0.00000 -0.00009 -0.00009 1.25774 D10 -2.43663 -0.00027 0.00000 0.00064 0.00064 -2.43599 D11 3.12702 0.00001 0.00000 -0.00146 -0.00146 3.12556 D12 -0.00466 0.00001 0.00000 -0.00101 -0.00101 -0.00567 D13 0.44485 -0.00004 0.00000 -0.00213 -0.00213 0.44272 D14 -2.68683 -0.00004 0.00000 -0.00168 -0.00168 -2.68851 D15 0.35272 -0.00038 0.00000 -0.00101 -0.00101 0.35171 D16 -0.00891 0.00000 0.00000 0.00003 0.00003 -0.00888 D17 3.12452 0.00002 0.00000 0.00055 0.00055 3.12507 D18 0.00842 0.00000 0.00000 0.00059 0.00059 0.00901 D19 -3.12533 -0.00001 0.00000 0.00094 0.00094 -3.12438 D20 0.58790 0.00002 0.00000 0.00120 0.00120 0.58910 D21 -2.72345 0.00000 0.00000 0.00266 0.00266 -2.72079 D22 -2.95375 0.00005 0.00000 0.00130 0.00130 -2.95245 D23 0.01809 0.00003 0.00000 0.00276 0.00276 0.02085 D24 -0.55936 -0.00004 0.00000 -0.00230 -0.00230 -0.56166 D25 1.54884 0.00003 0.00000 -0.00322 -0.00322 1.54562 D26 -2.71771 0.00014 0.00000 -0.00315 -0.00315 -2.72086 D27 2.96788 -0.00007 0.00000 -0.00238 -0.00238 2.96550 D28 -1.20711 0.00001 0.00000 -0.00330 -0.00330 -1.21041 D29 0.80953 0.00011 0.00000 -0.00323 -0.00323 0.80630 D30 -0.00101 0.00001 0.00000 -0.00005 -0.00005 -0.00105 D31 2.97250 -0.00001 0.00000 -0.00052 -0.00052 2.97198 D32 -2.97353 0.00003 0.00000 -0.00153 -0.00153 -2.97506 D33 -0.00002 0.00001 0.00000 -0.00201 -0.00201 -0.00203 D34 -0.58889 0.00000 0.00000 -0.00003 -0.00003 -0.58892 D35 2.95214 0.00002 0.00000 -0.00028 -0.00028 2.95185 D36 2.72147 0.00002 0.00000 0.00046 0.00046 2.72192 D37 -0.02069 0.00004 0.00000 0.00020 0.00020 -0.02049 D38 0.56622 -0.00001 0.00000 -0.00107 -0.00107 0.56515 D39 2.72524 0.00001 0.00000 -0.00051 -0.00051 2.72473 D40 -1.54164 0.00001 0.00000 -0.00052 -0.00052 -1.54216 D41 -2.96053 -0.00003 0.00000 -0.00080 -0.00080 -2.96132 D42 -0.80150 -0.00001 0.00000 -0.00024 -0.00024 -0.80174 D43 1.21480 -0.00001 0.00000 -0.00025 -0.00025 1.21456 D44 -0.00460 0.00003 0.00000 0.00209 0.00209 -0.00251 D45 -2.09654 -0.00001 0.00000 0.00303 0.00303 -2.09351 D46 2.15372 -0.00006 0.00000 0.00332 0.00332 2.15704 D47 -2.16487 0.00003 0.00000 0.00164 0.00164 -2.16323 D48 2.02637 -0.00001 0.00000 0.00258 0.00258 2.02896 D49 -0.00655 -0.00006 0.00000 0.00288 0.00288 -0.00367 D50 2.08724 0.00002 0.00000 0.00171 0.00171 2.08895 D51 -0.00470 -0.00002 0.00000 0.00265 0.00265 -0.00205 D52 -2.03762 -0.00007 0.00000 0.00294 0.00294 -2.03468 D53 0.58744 0.00009 0.00000 0.00122 0.00122 0.58865 D54 -1.60724 0.00020 0.00000 0.00058 0.00058 -1.60666 D55 2.61466 0.00015 0.00000 0.00106 0.00106 2.61572 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.005765 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-8.498512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742901 1.049000 -0.279688 2 6 0 -0.663048 0.963048 -0.288330 3 1 0 1.439157 0.212269 -0.181609 4 1 0 -1.253764 0.048039 -0.195844 5 6 0 1.110762 2.248036 -1.082570 6 8 0 2.162498 2.774782 -1.408317 7 6 0 -1.164109 2.108867 -1.096830 8 8 0 -2.268030 2.503297 -1.436700 9 8 0 -0.065756 2.864659 -1.552379 10 6 0 -1.363845 1.552365 1.670527 11 6 0 -0.780646 2.817555 1.681521 12 6 0 0.614091 2.901460 1.689452 13 6 0 1.345160 1.715514 1.687226 14 6 0 0.816682 0.515376 2.395887 15 6 0 -0.703425 0.422885 2.384834 16 1 0 -2.445197 1.445972 1.484570 17 1 0 -1.391089 3.719935 1.525476 18 1 0 1.113625 3.870380 1.537807 19 1 0 2.433389 1.739569 1.513112 20 1 0 1.260328 -0.417563 1.956944 21 1 0 -1.080507 0.427844 3.445852 22 1 0 -1.024567 -0.554791 1.936891 23 1 0 1.174696 0.567249 3.462277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408600 0.000000 3 H 1.092937 2.234798 0.000000 4 H 2.235090 1.093042 2.697962 0.000000 5 C 1.489169 2.329895 2.250316 3.349217 0.000000 6 O 2.503473 3.538426 2.931639 4.536085 1.220542 7 C 2.329748 1.489173 3.348389 2.250962 2.279168 8 O 3.538271 2.503415 4.535118 2.932021 3.406875 9 O 2.360145 2.360234 3.343494 3.344383 1.408950 10 C 2.914635 2.162298 3.617055 2.399679 3.766587 11 C 3.048823 2.708013 3.896959 3.379136 3.397348 12 C 2.706605 3.049614 3.378365 3.896824 2.890977 13 C 2.162339 2.915806 2.400234 3.616744 2.830246 14 C 2.729268 3.097585 2.668864 3.349958 3.897211 15 C 3.095733 2.727492 3.349873 2.665199 4.318025 16 H 3.665265 2.559775 4.402997 2.489482 4.458515 17 H 3.866061 3.379403 4.819560 4.057663 3.902262 18 H 3.376523 3.865737 4.055138 4.818752 3.081945 19 H 2.559055 3.665528 2.488618 4.401920 2.957270 20 H 2.724163 3.262930 2.236532 3.342446 4.045544 21 H 4.194080 3.795370 4.421951 3.665545 5.349894 22 H 3.257194 2.717745 3.338616 2.228115 4.640324 23 H 3.797478 4.195356 3.670675 4.421408 4.846109 6 7 8 9 10 6 O 0.000000 7 C 3.406872 0.000000 8 O 4.438928 1.220544 0.000000 9 O 2.234714 1.408945 2.234720 0.000000 10 C 4.838251 2.829816 3.372934 3.714064 0.000000 11 C 4.267437 2.892839 3.469060 3.312310 1.393179 12 C 3.465513 3.399054 4.270595 3.312554 2.394294 13 C 3.372310 3.768571 4.840936 3.715678 2.713965 14 C 4.624727 4.319933 5.306223 4.678315 2.521149 15 C 5.304048 3.895736 4.623876 4.676594 1.490676 16 H 5.600481 2.957067 3.111775 4.110654 1.102371 17 H 4.704087 3.086025 3.320200 3.458496 2.172589 18 H 3.313626 3.902860 4.706612 3.457118 3.395389 19 H 3.111236 4.459839 5.602500 4.112029 3.805103 20 H 4.725458 4.646104 5.700662 4.984659 3.293772 21 H 6.291912 4.844460 5.436638 5.652442 2.120520 22 H 5.695073 4.039556 4.720087 4.978651 2.150852 23 H 5.437981 5.350893 6.292903 5.653635 3.259603 11 12 13 14 15 11 C 0.000000 12 C 1.397281 0.000000 13 C 2.394489 1.393174 0.000000 14 C 2.891678 2.496696 1.490578 0.000000 15 C 2.497010 2.891840 2.520764 1.522958 0.000000 16 H 2.165817 3.394064 3.805330 3.512316 2.211550 17 H 1.100582 2.171989 3.395722 3.987615 3.475906 18 H 2.171947 1.100607 2.172414 3.475706 3.988026 19 H 3.394176 2.165855 1.102332 2.211715 3.511859 20 H 3.835025 3.391915 2.151735 1.122438 2.178479 21 H 2.985548 3.474965 3.261092 2.170119 1.126044 22 H 3.390785 3.833027 3.291234 2.178562 1.122334 23 H 3.472511 2.984247 2.120938 1.126079 2.170038 16 17 18 19 20 16 H 0.000000 17 H 2.506736 0.000000 18 H 4.306484 2.509258 0.000000 19 H 4.887496 4.306812 2.506540 0.000000 20 H 4.174544 4.933059 4.310876 2.495250 0.000000 21 H 2.597227 3.823894 4.506207 4.219428 2.900185 22 H 2.495162 4.310091 4.930849 4.171466 2.289100 23 H 4.217476 4.502653 3.823348 2.599594 1.800893 21 22 23 21 H 0.000000 22 H 1.801572 0.000000 23 H 2.259568 2.902160 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 -0.276993 0.703551 -1.027259 2 6 0 -0.278089 -0.705049 -1.026753 3 1 0 0.141737 1.347436 -1.804812 4 1 0 0.141631 -1.350526 -1.802599 5 6 0 -1.465683 1.140165 -0.243671 6 8 0 -1.946779 2.220548 0.058058 7 6 0 -1.467679 -1.139002 -0.243045 8 8 0 -1.951065 -2.218378 0.058639 9 8 0 -2.154445 0.001307 0.218659 10 6 0 1.301291 -1.357304 0.298258 11 6 0 0.845322 -0.697169 1.437232 12 6 0 0.846329 0.700110 1.435229 13 6 0 1.304377 1.356657 0.295023 14 6 0 2.403312 0.759142 -0.515619 15 6 0 2.400378 -0.763813 -0.515310 16 1 0 1.149564 -2.444173 0.193779 17 1 0 0.349729 -1.251681 2.248518 18 1 0 0.349854 1.257573 2.243984 19 1 0 1.153785 2.443316 0.187178 20 1 0 2.356368 1.141991 -1.569702 21 1 0 3.374303 -1.133979 -0.088202 22 1 0 2.348094 -1.147094 -1.568873 23 1 0 3.377859 1.125586 -0.086629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577384 0.8582654 0.6511244 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 422.5836778843 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= 12.484492 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424742 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306273 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.442541 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403412 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.403768 Diff=-0.355D-03 RMSDP= 0.115D-03. It= 7 PL= 0.397D-04 DiagD=F ESCF= -1.403980 Diff=-0.212D-03 RMSDP= 0.141D-04. It= 8 PL= 0.268D-04 DiagD=F ESCF= -1.403884 Diff= 0.956D-04 RMSDP= 0.102D-04. It= 9 PL= 0.177D-04 DiagD=F ESCF= -1.403886 Diff=-0.169D-05 RMSDP= 0.168D-04. It= 10 PL= 0.671D-05 DiagD=F ESCF= -1.403889 Diff=-0.311D-05 RMSDP= 0.339D-05. It= 11 PL= 0.547D-05 DiagD=F ESCF= -1.403888 Diff= 0.125D-05 RMSDP= 0.256D-05. 3-point extrapolation. It= 12 PL= 0.407D-05 DiagD=F ESCF= -1.403888 Diff=-0.103D-06 RMSDP= 0.726D-05. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.403888 Diff=-0.374D-07 RMSDP= 0.290D-05. It= 14 PL= 0.442D-05 DiagD=F ESCF= -1.403888 Diff= 0.762D-07 RMSDP= 0.219D-05. It= 15 PL= 0.341D-05 DiagD=F ESCF= -1.403888 Diff=-0.756D-07 RMSDP= 0.693D-05. It= 16 PL= 0.318D-06 DiagD=F ESCF= -1.403888 Diff=-0.429D-06 RMSDP= 0.667D-07. It= 17 PL= 0.189D-06 DiagD=F ESCF= -1.403888 Diff= 0.330D-06 RMSDP= 0.482D-07. Energy= -0.051592947981 NIter= 18. Dipole moment= 2.304364 -0.001316 -0.758807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003950 -0.000055501 0.000055301 2 6 0.000024475 0.000110286 0.000171228 3 1 -0.000011341 0.000015395 0.000066013 4 1 0.000053804 0.000099282 -0.000082603 5 6 0.000001683 -0.000001592 -0.000001327 6 8 0.000004346 -0.000010245 -0.000012378 7 6 -0.000054916 -0.000086842 -0.000034219 8 8 -0.000001623 0.000012601 0.000009183 9 8 0.000000335 0.000012652 0.000002848 10 6 -0.000011677 0.000005631 -0.000016135 11 6 0.000156755 -0.000078074 0.000082041 12 6 -0.000122875 -0.000026628 0.000024742 13 6 -0.000013286 -0.000050033 -0.000113660 14 6 -0.000018623 0.000003536 -0.000137761 15 6 -0.000057504 0.000167040 -0.000152069 16 1 -0.000000547 0.000020690 0.000040065 17 1 0.000006077 -0.000012404 -0.000076192 18 1 -0.000009607 0.000001150 -0.000011678 19 1 0.000023311 0.000026454 0.000081204 20 1 -0.000021985 0.000004586 -0.000006438 21 1 0.000016742 -0.000060482 0.000003264 22 1 0.000029033 -0.000130722 0.000117433 23 1 0.000003474 0.000033219 -0.000008862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171228 RMS 0.000063927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000862058 RMS 0.000101673 Search for a saddle point. Step number 55 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.16049 0.00105 0.00625 0.01126 0.01225 Eigenvalues --- 0.01486 0.01598 0.02020 0.02239 0.02652 Eigenvalues --- 0.03078 0.03559 0.04236 0.04346 0.05072 Eigenvalues --- 0.05512 0.05980 0.06237 0.07908 0.08438 Eigenvalues --- 0.09032 0.09741 0.10403 0.10602 0.11265 Eigenvalues --- 0.11384 0.11606 0.12208 0.13446 0.15199 Eigenvalues --- 0.17060 0.17552 0.19884 0.22563 0.28743 Eigenvalues --- 0.29481 0.30429 0.30529 0.31898 0.32909 Eigenvalues --- 0.33297 0.34114 0.35374 0.35782 0.36530 Eigenvalues --- 0.36822 0.38029 0.39212 0.40102 0.41670 Eigenvalues --- 0.42530 0.44973 0.48220 0.54178 0.63021 Eigenvalues --- 0.71458 0.74905 0.91957 1.10553 1.19175 Eigenvalues --- 1.20934 1.49167 5.353151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.24180 -0.02504 -0.00807 0.00181 -0.01293 R6 R7 R8 R9 R10 1 0.04189 -0.00487 0.01462 -0.00497 0.00149 R11 R12 R13 R14 R15 1 -0.22093 -0.04513 -0.01578 0.21075 0.00710 R16 R17 R18 R19 R20 1 -0.20282 -0.00031 -0.04235 -0.00470 0.03305 R21 R22 R23 R24 A1 1 0.00000 0.00928 0.00633 0.01626 0.01830 A2 A3 A4 A5 A6 1 0.02398 0.05457 0.03808 0.06039 -0.07104 A7 A8 A9 A10 A11 1 0.17721 0.02372 -0.02286 -0.00061 0.02475 A12 A13 A14 A15 A16 1 -0.03971 0.01536 -0.02165 0.02695 0.03068 A17 A18 A19 A20 A21 1 0.01540 0.08490 -0.01105 -0.07547 0.02230 A22 A23 A24 A25 A26 1 -0.06357 0.04117 0.00468 0.05722 0.01558 A27 A28 A29 A30 A31 1 0.09503 0.00454 -0.08035 0.06248 -0.07269 A32 A33 A34 A35 A36 1 -0.02101 0.00610 -0.03315 0.10780 -0.04274 A37 A38 A39 D1 D2 1 0.01907 -0.06510 0.12054 -0.15151 -0.18816 D3 D4 D5 D6 D7 1 0.06387 0.02722 -0.06656 -0.03208 0.12252 D8 D9 D10 D11 D12 1 0.15700 -0.09667 -0.01734 0.03690 -0.01395 D13 D14 D15 D16 D17 1 -0.03133 -0.08217 0.02454 0.02345 0.05091 D18 D19 D20 D21 D22 1 -0.00655 -0.04693 -0.23060 -0.24859 -0.01955 D23 D24 D25 D26 D27 1 -0.03754 0.22701 0.15408 0.11487 0.02028 D28 D29 D30 D31 D32 1 -0.05265 -0.09187 0.00870 0.01225 0.02026 D33 D34 D35 D36 D37 1 0.02381 0.24265 0.01851 0.24963 0.02548 D38 D39 D40 D41 D42 1 -0.22884 -0.07396 -0.14112 -0.00334 0.15155 D43 D44 D45 D46 D47 1 0.08438 0.00413 0.07220 0.16457 -0.11897 D48 D49 D50 D51 D52 1 -0.05090 0.04147 -0.08711 -0.01904 0.07334 D53 D54 D55 1 0.10983 0.01194 0.08971 RFO step: Lambda0=9.245466993D-08 Lambda=-1.07234331D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150595 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66187 -0.00003 0.00000 -0.00003 -0.00003 2.66184 R2 2.06535 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R3 2.81412 0.00001 0.00000 0.00005 0.00005 2.81417 R4 2.06555 -0.00004 0.00000 -0.00007 -0.00007 2.06548 R5 2.81413 -0.00004 0.00000 -0.00006 -0.00006 2.81407 R6 4.21053 -0.00014 0.00000 0.00785 0.00785 4.21838 R7 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R8 2.66253 0.00004 0.00000 0.00001 0.00001 2.66254 R9 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30649 R10 2.66252 0.00002 0.00000 0.00009 0.00009 2.66261 R11 2.63273 -0.00006 0.00000 -0.00002 -0.00002 2.63271 R12 2.81697 -0.00005 0.00000 -0.00017 -0.00017 2.81680 R13 2.08318 -0.00001 0.00000 -0.00004 -0.00004 2.08314 R14 2.64048 -0.00013 0.00000 -0.00040 -0.00040 2.64008 R15 2.07980 0.00000 0.00000 0.00002 0.00002 2.07982 R16 2.63272 -0.00003 0.00000 0.00000 0.00000 2.63272 R17 2.07985 0.00000 0.00000 0.00003 0.00003 2.07987 R18 2.81678 -0.00005 0.00000 -0.00007 -0.00007 2.81672 R19 2.08310 0.00001 0.00000 0.00000 0.00000 2.08311 R20 2.87797 -0.00003 0.00000 -0.00006 -0.00006 2.87792 R21 2.12110 -0.00001 0.00000 0.00002 0.00002 2.12112 R22 2.12798 -0.00001 0.00000 0.00001 0.00001 2.12799 R23 2.12791 0.00000 0.00000 0.00012 0.00012 2.12803 R24 2.12090 -0.00010 0.00000 -0.00003 -0.00003 2.12087 A1 2.20147 0.00001 0.00000 0.00014 0.00014 2.20161 A2 1.86751 -0.00005 0.00000 -0.00005 -0.00005 1.86746 A3 2.10301 0.00004 0.00000 -0.00013 -0.00013 2.10288 A4 2.20183 -0.00002 0.00000 -0.00010 -0.00010 2.20172 A5 1.86734 0.00008 0.00000 0.00009 0.00009 1.86743 A6 2.10390 -0.00007 0.00000 -0.00010 -0.00010 2.10380 A7 1.82543 -0.00043 0.00000 0.00025 0.00025 1.82568 A8 2.35214 -0.00001 0.00000 -0.00009 -0.00009 2.35205 A9 1.90274 0.00000 0.00000 0.00002 0.00002 1.90276 A10 2.02826 0.00000 0.00000 0.00007 0.00007 2.02833 A11 2.35202 0.00003 0.00000 0.00007 0.00007 2.35209 A12 1.90285 -0.00005 0.00000 -0.00004 -0.00004 1.90281 A13 2.02828 0.00002 0.00000 -0.00003 -0.00003 2.02824 A14 1.88428 0.00001 0.00000 -0.00001 -0.00001 1.88427 A15 2.09307 -0.00002 0.00000 -0.00056 -0.00056 2.09251 A16 2.09394 0.00001 0.00000 0.00016 0.00016 2.09410 A17 2.02895 0.00001 0.00000 0.00027 0.00027 2.02921 A18 2.06284 0.00004 0.00000 0.00010 0.00010 2.06294 A19 2.10748 -0.00002 0.00000 -0.00019 -0.00019 2.10729 A20 2.10043 -0.00002 0.00000 -0.00001 -0.00001 2.10042 A21 2.06311 0.00000 0.00000 0.00012 0.00012 2.06323 A22 2.10032 -0.00001 0.00000 -0.00008 -0.00008 2.10025 A23 2.10716 0.00000 0.00000 -0.00009 -0.00009 2.10707 A24 2.09276 -0.00003 0.00000 0.00019 0.00019 2.09294 A25 2.09406 0.00001 0.00000 -0.00003 -0.00003 2.09404 A26 2.02937 0.00001 0.00000 -0.00007 -0.00007 2.02931 A27 1.98158 0.00003 0.00000 0.00009 0.00008 1.98167 A28 1.92108 -0.00001 0.00000 0.00018 0.00018 1.92126 A29 1.87593 -0.00002 0.00000 -0.00006 -0.00006 1.87586 A30 1.91899 0.00000 0.00000 -0.00019 -0.00019 1.91880 A31 1.90393 -0.00002 0.00000 -0.00001 -0.00001 1.90392 A32 1.85767 0.00002 0.00000 -0.00001 -0.00001 1.85766 A33 1.98195 -0.00003 0.00000 0.00002 0.00002 1.98197 A34 1.87529 0.00002 0.00000 -0.00038 -0.00038 1.87492 A35 1.91986 0.00002 0.00000 0.00073 0.00073 1.92059 A36 1.90407 0.00004 0.00000 -0.00028 -0.00028 1.90379 A37 1.91920 -0.00008 0.00000 0.00015 0.00015 1.91936 A38 1.85885 0.00003 0.00000 -0.00029 -0.00029 1.85856 A39 1.74750 -0.00086 0.00000 -0.00272 -0.00272 1.74478 D1 0.00266 -0.00004 0.00000 -0.00051 -0.00051 0.00215 D2 -2.64699 -0.00003 0.00000 -0.00024 -0.00024 -2.64723 D3 2.64984 -0.00003 0.00000 -0.00063 -0.00063 2.64921 D4 0.00020 -0.00002 0.00000 -0.00036 -0.00036 -0.00017 D5 -3.12661 0.00001 0.00000 0.00091 0.00091 -3.12570 D6 0.00533 0.00001 0.00000 0.00024 0.00024 0.00557 D7 -0.44590 0.00001 0.00000 0.00088 0.00088 -0.44502 D8 2.68604 0.00002 0.00000 0.00021 0.00021 2.68625 D9 1.25774 -0.00020 0.00000 0.00208 0.00208 1.25982 D10 -2.43599 -0.00017 0.00000 0.00183 0.00183 -2.43417 D11 3.12556 0.00001 0.00000 0.00056 0.00056 3.12612 D12 -0.00567 0.00001 0.00000 0.00038 0.00038 -0.00529 D13 0.44272 0.00001 0.00000 0.00081 0.00081 0.44354 D14 -2.68851 0.00001 0.00000 0.00063 0.00063 -2.68788 D15 0.35171 -0.00022 0.00000 -0.00280 -0.00280 0.34891 D16 -0.00888 -0.00001 0.00000 0.00000 0.00000 -0.00889 D17 3.12507 0.00000 0.00000 -0.00054 -0.00054 3.12454 D18 0.00901 0.00000 0.00000 -0.00022 -0.00022 0.00879 D19 -3.12438 0.00000 0.00000 -0.00037 -0.00037 -3.12475 D20 0.58910 0.00001 0.00000 0.00054 0.00054 0.58964 D21 -2.72079 -0.00003 0.00000 -0.00006 -0.00006 -2.72085 D22 -2.95245 0.00002 0.00000 0.00023 0.00023 -2.95222 D23 0.02085 -0.00002 0.00000 -0.00037 -0.00037 0.02048 D24 -0.56166 -0.00002 0.00000 -0.00263 -0.00263 -0.56429 D25 1.54562 0.00003 0.00000 -0.00323 -0.00323 1.54239 D26 -2.72086 0.00009 0.00000 -0.00340 -0.00340 -2.72426 D27 2.96550 -0.00003 0.00000 -0.00232 -0.00232 2.96318 D28 -1.21041 0.00002 0.00000 -0.00291 -0.00291 -1.21332 D29 0.80630 0.00009 0.00000 -0.00309 -0.00309 0.80321 D30 -0.00105 0.00002 0.00000 0.00051 0.00051 -0.00055 D31 2.97198 0.00000 0.00000 0.00015 0.00015 2.97213 D32 -2.97506 0.00005 0.00000 0.00113 0.00113 -2.97393 D33 -0.00203 0.00004 0.00000 0.00077 0.00077 -0.00125 D34 -0.58892 0.00000 0.00000 0.00049 0.00049 -0.58842 D35 2.95185 0.00002 0.00000 0.00025 0.00025 2.95210 D36 2.72192 0.00001 0.00000 0.00085 0.00085 2.72277 D37 -0.02049 0.00004 0.00000 0.00060 0.00060 -0.01989 D38 0.56515 -0.00002 0.00000 -0.00263 -0.00263 0.56252 D39 2.72473 -0.00001 0.00000 -0.00267 -0.00267 2.72205 D40 -1.54216 -0.00001 0.00000 -0.00262 -0.00262 -1.54478 D41 -2.96132 -0.00004 0.00000 -0.00238 -0.00238 -2.96371 D42 -0.80174 -0.00003 0.00000 -0.00243 -0.00243 -0.80417 D43 1.21456 -0.00003 0.00000 -0.00238 -0.00238 1.21218 D44 -0.00251 0.00002 0.00000 0.00346 0.00346 0.00095 D45 -2.09351 -0.00001 0.00000 0.00412 0.00412 -2.08939 D46 2.15704 -0.00003 0.00000 0.00454 0.00454 2.16159 D47 -2.16323 0.00002 0.00000 0.00330 0.00330 -2.15992 D48 2.02896 -0.00002 0.00000 0.00396 0.00396 2.03292 D49 -0.00367 -0.00004 0.00000 0.00439 0.00439 0.00071 D50 2.08895 0.00001 0.00000 0.00343 0.00343 2.09238 D51 -0.00205 -0.00003 0.00000 0.00409 0.00409 0.00204 D52 -2.03468 -0.00005 0.00000 0.00451 0.00451 -2.03017 D53 0.58865 0.00005 0.00000 0.00226 0.00226 0.59092 D54 -1.60666 0.00013 0.00000 0.00162 0.00162 -1.60504 D55 2.61572 0.00010 0.00000 0.00203 0.00203 2.61776 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.007677 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-4.899203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743614 1.049483 -0.279950 2 6 0 -0.662286 0.962982 -0.288528 3 1 0 1.440307 0.213137 -0.181892 4 1 0 -1.252520 0.047664 -0.196435 5 6 0 1.110910 2.248577 -1.083051 6 8 0 2.162469 2.775206 -1.409545 7 6 0 -1.163956 2.108715 -1.096715 8 8 0 -2.268081 2.503043 -1.436025 9 8 0 -0.065909 2.864820 -1.552624 10 6 0 -1.364022 1.552091 1.670164 11 6 0 -0.780828 2.817271 1.681368 12 6 0 0.613687 2.901302 1.690114 13 6 0 1.345019 1.715517 1.687830 14 6 0 0.816349 0.514682 2.395092 15 6 0 -0.703814 0.423424 2.385758 16 1 0 -2.445189 1.445490 1.483379 17 1 0 -1.391259 3.719493 1.524278 18 1 0 1.113140 3.870330 1.538792 19 1 0 2.433377 1.739934 1.514565 20 1 0 1.258520 -0.418029 1.954159 21 1 0 -1.079573 0.431305 3.447293 22 1 0 -1.026352 -0.555207 1.940954 23 1 0 1.175704 0.564518 3.461131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408585 0.000000 3 H 1.092919 2.234846 0.000000 4 H 2.234987 1.093007 2.697946 0.000000 5 C 1.489196 2.329860 2.250246 3.349016 0.000000 6 O 2.503448 3.538372 2.931356 4.535777 1.220538 7 C 2.329785 1.489143 3.348478 2.250841 2.279202 8 O 3.538312 2.503421 4.535268 2.932036 3.406893 9 O 2.360185 2.360211 3.343504 3.344199 1.408956 10 C 2.915080 2.162396 3.617620 2.399984 3.767038 11 C 3.048896 2.707938 3.897011 3.379254 3.397660 12 C 2.706893 3.049626 3.378453 3.896799 2.892011 13 C 2.162742 2.915746 2.400435 3.616545 2.831386 14 C 2.728948 3.096635 2.668539 3.348781 3.897517 15 C 3.097257 2.728489 3.351761 2.666457 4.319380 16 H 3.665326 2.559533 4.403283 2.489608 4.458402 17 H 3.865472 3.378760 4.819058 4.057392 3.901615 18 H 3.376618 3.865735 4.054979 4.818728 3.082880 19 H 2.559748 3.665778 2.489029 4.401947 2.958927 20 H 2.722125 3.259805 2.234755 3.338749 4.044406 21 H 4.195056 3.796467 4.423616 3.667948 5.350206 22 H 3.261935 2.721769 3.343835 2.232271 4.644749 23 H 3.797050 4.194869 3.669483 4.420543 4.846633 6 7 8 9 10 6 O 0.000000 7 C 3.406930 0.000000 8 O 4.438980 1.220540 0.000000 9 O 2.234764 1.408990 2.234735 0.000000 10 C 4.839086 2.829396 3.371949 3.714125 0.000000 11 C 4.268314 2.892505 3.468256 3.312412 1.393170 12 C 3.467349 3.399210 4.270356 3.313387 2.394181 13 C 3.374151 3.768720 4.840781 3.716472 2.714024 14 C 4.625718 4.319175 5.305162 4.678247 2.521063 15 C 5.305731 3.896096 4.623611 4.677413 1.490584 16 H 5.600684 2.956064 3.110097 4.110084 1.102349 17 H 4.704037 3.084782 3.318428 3.457506 2.172477 18 H 3.315581 3.903121 4.706556 3.458044 3.395265 19 H 3.113776 4.460447 5.602859 4.113326 3.805225 20 H 4.725291 4.643346 5.697624 4.982844 3.292378 21 H 6.292342 4.844465 5.436124 5.652316 2.120203 22 H 5.699655 4.042629 4.722157 4.982381 2.151291 23 H 5.439148 5.350936 6.292827 5.654267 3.260840 11 12 13 14 15 11 C 0.000000 12 C 1.397071 0.000000 13 C 2.394395 1.393175 0.000000 14 C 2.891763 2.496802 1.490543 0.000000 15 C 2.496518 2.891299 2.520779 1.522928 0.000000 16 H 2.165891 3.393943 3.805311 3.512158 2.211628 17 H 1.100594 2.171807 3.395568 3.987814 3.475457 18 H 2.171722 1.100621 2.172371 3.475875 3.987460 19 H 3.394052 2.165841 1.102334 2.211640 3.512000 20 H 3.834126 3.391679 2.151844 1.122447 2.178319 21 H 2.983383 3.472130 3.259379 2.169930 1.126105 22 H 3.391353 3.834071 3.292971 2.178634 1.122319 23 H 3.474258 2.985452 2.120864 1.126082 2.170005 16 17 18 19 20 16 H 0.000000 17 H 2.506698 0.000000 18 H 4.306347 2.508979 0.000000 19 H 4.887543 4.306575 2.506432 0.000000 20 H 4.172744 4.932060 4.310880 2.496064 0.000000 21 H 2.598160 3.821952 4.503027 4.217672 2.901292 22 H 2.495047 4.310433 4.931991 4.173631 2.289024 23 H 4.218825 4.504949 3.824616 2.598550 1.800895 21 22 23 21 H 0.000000 22 H 1.801415 0.000000 23 H 2.259250 2.900651 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 0.277776 -0.704301 -1.026835 2 6 0 0.277793 0.704284 -1.027037 3 1 0 -0.140406 -1.349010 -1.803975 4 1 0 -0.142041 1.348935 -1.803458 5 6 0 1.466932 -1.139545 -0.243143 6 8 0 1.949294 -2.219414 0.058389 7 6 0 1.466801 1.139657 -0.243293 8 8 0 1.949003 2.219566 0.058361 9 8 0 2.154670 0.000105 0.218778 10 6 0 -1.301905 1.356788 0.297632 11 6 0 -0.845782 0.697100 1.436792 12 6 0 -0.846687 -0.699970 1.435448 13 6 0 -1.304219 -1.357234 0.295445 14 6 0 -2.402442 -0.760238 -0.516479 15 6 0 -2.401511 0.762688 -0.514619 16 1 0 -1.150117 2.443561 0.192470 17 1 0 -0.349621 1.252029 2.247462 18 1 0 -0.350169 -1.256948 2.244529 19 1 0 -1.153650 -2.443979 0.188422 20 1 0 -2.353295 -1.141756 -1.570953 21 1 0 -3.375062 1.130857 -0.084777 22 1 0 -2.352665 1.147266 -1.567859 23 1 0 -3.377253 -1.128387 -0.089550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577755 0.8581170 0.6510275 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 422.5715341702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.336074 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.069626 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.060606 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.040923 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251723 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352601 Diff=-0.101D+00 RMSDP= 0.361D-02. It= 7 PL= 0.333D-02 DiagD=F ESCF= -1.505447 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.984D-03 DiagD=F ESCF= -1.402620 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403542 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.808D-04 DiagD=F ESCF= -1.404284 Diff=-0.742D-03 RMSDP= 0.250D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403892 Diff= 0.392D-03 RMSDP= 0.172D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403896 Diff=-0.491D-05 RMSDP= 0.308D-04. It= 13 PL= 0.807D-05 DiagD=F ESCF= -1.403906 Diff=-0.995D-05 RMSDP= 0.453D-05. It= 14 PL= 0.729D-05 DiagD=F ESCF= -1.403901 Diff= 0.526D-05 RMSDP= 0.302D-05. It= 15 PL= 0.504D-05 DiagD=F ESCF= -1.403901 Diff=-0.142D-06 RMSDP= 0.609D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.403902 Diff=-0.367D-06 RMSDP= 0.769D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403901 Diff= 0.206D-06 RMSDP= 0.490D-06. It= 18 PL= 0.782D-06 DiagD=F ESCF= -1.403901 Diff=-0.371D-08 RMSDP= 0.114D-05. It= 19 PL= 0.226D-06 DiagD=F ESCF= -1.403901 Diff=-0.125D-07 RMSDP= 0.103D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= -1.403901 Diff= 0.784D-08 RMSDP= 0.586D-07. Energy= -0.051593437446 NIter= 21. Dipole moment= -2.304293 -0.000411 -0.759007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033587 -0.000013890 0.000033923 2 6 0.000052277 0.000074215 0.000172009 3 1 -0.000007252 0.000010641 0.000069985 4 1 0.000038554 0.000079478 -0.000031143 5 6 -0.000006824 -0.000034211 -0.000006729 6 8 -0.000002896 0.000011011 0.000003057 7 6 -0.000014711 -0.000044612 -0.000048894 8 8 -0.000004354 0.000006021 0.000001799 9 8 -0.000005974 0.000001319 0.000025193 10 6 -0.000018835 -0.000003037 -0.000027412 11 6 -0.000106779 -0.000049893 0.000009224 12 6 0.000147350 -0.000032835 0.000002573 13 6 -0.000009260 -0.000022823 -0.000118957 14 6 -0.000000798 -0.000019538 -0.000115984 15 6 -0.000076324 0.000111955 -0.000064334 16 1 -0.000008818 0.000021403 0.000045403 17 1 0.000002616 0.000000808 -0.000052910 18 1 0.000000112 0.000001840 0.000001760 19 1 0.000013816 0.000018558 0.000060166 20 1 0.000004108 0.000016196 -0.000005313 21 1 0.000005627 -0.000069570 -0.000000364 22 1 0.000032469 -0.000087537 0.000051496 23 1 -0.000000517 0.000024499 -0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172009 RMS 0.000050588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000955577 RMS 0.000115296 Search for a saddle point. Step number 56 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- -0.16197 0.00113 0.00617 0.01112 0.01230 Eigenvalues --- 0.01431 0.01610 0.02060 0.02289 0.02687 Eigenvalues --- 0.03071 0.03547 0.04252 0.04322 0.05061 Eigenvalues --- 0.05507 0.05982 0.06231 0.07907 0.08462 Eigenvalues --- 0.08995 0.09734 0.10413 0.10592 0.11264 Eigenvalues --- 0.11382 0.11606 0.12211 0.13449 0.15220 Eigenvalues --- 0.17062 0.17554 0.19892 0.22546 0.28745 Eigenvalues --- 0.29482 0.30415 0.30518 0.31897 0.32916 Eigenvalues --- 0.33305 0.34155 0.35374 0.35786 0.36529 Eigenvalues --- 0.36825 0.38044 0.39239 0.40078 0.41699 Eigenvalues --- 0.42529 0.44969 0.48224 0.54180 0.63066 Eigenvalues --- 0.71453 0.74801 0.91907 1.10509 1.19175 Eigenvalues --- 1.20932 1.49089 5.328061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24256 0.02472 0.00809 -0.00064 0.01297 R6 R7 R8 R9 R10 1 -0.02294 0.00492 -0.01457 0.00500 -0.00153 R11 R12 R13 R14 R15 1 0.22124 0.04358 0.01560 -0.21267 -0.00720 R16 R17 R18 R19 R20 1 0.20358 0.00046 0.04215 0.00477 -0.03332 R21 R22 R23 R24 A1 1 -0.00045 -0.00845 -0.00577 -0.01683 -0.01701 A2 A3 A4 A5 A6 1 -0.02391 -0.05434 -0.03793 -0.06084 0.07140 A7 A8 A9 A10 A11 1 -0.18079 -0.02401 0.02294 0.00079 -0.02523 A12 A13 A14 A15 A16 1 0.04012 -0.01528 0.02151 -0.02959 -0.02931 A17 A18 A19 A20 A21 1 -0.01418 -0.08526 0.01207 0.07553 -0.02151 A22 A23 A24 A25 A26 1 0.06306 -0.04159 -0.00293 -0.05768 -0.01593 A27 A28 A29 A30 A31 1 -0.09709 -0.00138 0.08207 -0.05890 0.07089 A32 A33 A34 A35 A36 1 0.01607 -0.00380 0.03010 -0.10312 0.04085 A37 A38 A39 D1 D2 1 -0.02345 0.06756 -0.12800 0.14886 0.18527 D3 D4 D5 D6 D7 1 -0.06324 -0.02683 0.06959 0.03315 -0.11602 D8 D9 D10 D11 D12 1 -0.15246 0.09377 0.01449 -0.03906 0.01222 D13 D14 D15 D16 D17 1 0.02901 0.08028 -0.02045 -0.02560 -0.05464 D18 D19 D20 D21 D22 1 0.00893 0.04965 0.23413 0.25690 0.02346 D23 D24 D25 D26 D27 1 0.04623 -0.23446 -0.16462 -0.12168 -0.02816 D28 D29 D30 D31 D32 1 0.04169 0.08462 -0.01114 -0.01573 -0.02753 D33 D34 D35 D36 D37 1 -0.03212 -0.23939 -0.01766 -0.24534 -0.02361 D38 D39 D40 D41 D42 1 0.22169 0.07238 0.13631 -0.00152 -0.15083 D43 D44 D45 D46 D47 1 -0.08690 0.00447 -0.05986 -0.15163 0.12219 D48 D49 D50 D51 D52 1 0.05787 -0.03390 0.09530 0.03098 -0.06079 D53 D54 D55 1 -0.11175 -0.01682 -0.09144 RFO step: Lambda0=7.515010972D-08 Lambda=-4.60906553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055379 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66184 -0.00006 0.00000 -0.00007 -0.00007 2.66177 R2 2.06532 -0.00001 0.00000 -0.00001 -0.00001 2.06531 R3 2.81417 -0.00001 0.00000 -0.00006 -0.00006 2.81411 R4 2.06548 -0.00002 0.00000 -0.00005 -0.00005 2.06544 R5 2.81407 -0.00002 0.00000 0.00004 0.00004 2.81412 R6 4.21838 -0.00019 0.00000 0.00191 0.00191 4.22029 R7 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R8 2.66254 0.00001 0.00000 0.00003 0.00003 2.66257 R9 2.30649 0.00001 0.00000 0.00001 0.00001 2.30649 R10 2.66261 -0.00001 0.00000 -0.00007 -0.00007 2.66254 R11 2.63271 -0.00003 0.00000 -0.00005 -0.00005 2.63265 R12 2.81680 0.00001 0.00000 0.00005 0.00005 2.81684 R13 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 R14 2.64008 0.00013 0.00000 0.00036 0.00036 2.64044 R15 2.07982 0.00001 0.00000 0.00000 0.00000 2.07982 R16 2.63272 -0.00004 0.00000 -0.00013 -0.00013 2.63259 R17 2.07987 0.00000 0.00000 -0.00001 -0.00001 2.07986 R18 2.81672 -0.00001 0.00000 0.00002 0.00002 2.81674 R19 2.08311 0.00000 0.00000 0.00002 0.00002 2.08313 R20 2.87792 0.00002 0.00000 0.00006 0.00006 2.87797 R21 2.12112 -0.00001 0.00000 0.00000 0.00000 2.12112 R22 2.12799 0.00000 0.00000 0.00000 0.00000 2.12799 R23 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R24 2.12087 -0.00012 0.00000 0.00002 0.00002 2.12089 A1 2.20161 0.00000 0.00000 0.00004 0.00004 2.20165 A2 1.86746 -0.00003 0.00000 0.00004 0.00004 1.86750 A3 2.10288 0.00004 0.00000 0.00009 0.00009 2.10297 A4 2.20172 0.00001 0.00000 -0.00011 -0.00011 2.20161 A5 1.86743 0.00006 0.00000 -0.00002 -0.00002 1.86741 A6 2.10380 -0.00006 0.00000 -0.00005 -0.00005 2.10375 A7 1.82568 -0.00052 0.00000 0.00012 0.00012 1.82579 A8 2.35205 0.00001 0.00000 0.00011 0.00011 2.35217 A9 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A10 2.02833 -0.00001 0.00000 -0.00009 -0.00009 2.02825 A11 2.35209 0.00002 0.00000 -0.00003 -0.00003 2.35206 A12 1.90281 -0.00004 0.00000 -0.00001 -0.00001 1.90280 A13 2.02824 0.00002 0.00000 0.00004 0.00004 2.02828 A14 1.88427 0.00000 0.00000 0.00001 0.00001 1.88428 A15 2.09251 0.00000 0.00000 0.00003 0.00003 2.09253 A16 2.09410 0.00001 0.00000 -0.00001 -0.00001 2.09409 A17 2.02921 0.00000 0.00000 -0.00003 -0.00003 2.02918 A18 2.06294 -0.00001 0.00000 -0.00003 -0.00003 2.06291 A19 2.10729 0.00001 0.00000 0.00013 0.00013 2.10742 A20 2.10042 0.00000 0.00000 -0.00007 -0.00007 2.10035 A21 2.06323 -0.00001 0.00000 0.00001 0.00001 2.06324 A22 2.10025 0.00001 0.00000 -0.00006 -0.00006 2.10019 A23 2.10707 0.00000 0.00000 0.00004 0.00004 2.10711 A24 2.09294 -0.00001 0.00000 0.00022 0.00022 2.09316 A25 2.09404 0.00000 0.00000 -0.00004 -0.00004 2.09400 A26 2.02931 0.00000 0.00000 -0.00014 -0.00014 2.02917 A27 1.98167 0.00004 0.00000 0.00007 0.00007 1.98174 A28 1.92126 -0.00004 0.00000 -0.00016 -0.00016 1.92110 A29 1.87586 0.00000 0.00000 0.00003 0.00003 1.87590 A30 1.91880 0.00001 0.00000 0.00030 0.00030 1.91909 A31 1.90392 -0.00002 0.00000 -0.00016 -0.00016 1.90376 A32 1.85766 0.00001 0.00000 -0.00011 -0.00011 1.85756 A33 1.98197 -0.00002 0.00000 -0.00002 -0.00002 1.98195 A34 1.87492 0.00003 0.00000 0.00005 0.00005 1.87497 A35 1.92059 -0.00001 0.00000 0.00013 0.00013 1.92071 A36 1.90379 0.00005 0.00000 -0.00006 -0.00006 1.90373 A37 1.91936 -0.00010 0.00000 0.00008 0.00008 1.91944 A38 1.85856 0.00006 0.00000 -0.00020 -0.00020 1.85836 A39 1.74478 -0.00096 0.00000 -0.00077 -0.00077 1.74401 D1 0.00215 -0.00003 0.00000 -0.00041 -0.00041 0.00174 D2 -2.64723 -0.00004 0.00000 -0.00003 -0.00003 -2.64726 D3 2.64921 0.00000 0.00000 -0.00004 -0.00004 2.64917 D4 -0.00017 -0.00001 0.00000 0.00034 0.00034 0.00018 D5 -3.12570 -0.00001 0.00000 -0.00051 -0.00051 -3.12621 D6 0.00557 0.00001 0.00000 -0.00011 -0.00011 0.00547 D7 -0.44502 0.00001 0.00000 -0.00018 -0.00018 -0.44520 D8 2.68625 0.00003 0.00000 0.00023 0.00023 2.68648 D9 1.25982 -0.00023 0.00000 0.00074 0.00074 1.26056 D10 -2.43417 -0.00019 0.00000 0.00032 0.00032 -2.43385 D11 3.12612 0.00002 0.00000 -0.00049 -0.00049 3.12564 D12 -0.00529 0.00001 0.00000 -0.00047 -0.00047 -0.00577 D13 0.44354 -0.00001 0.00000 -0.00011 -0.00011 0.44343 D14 -2.68788 -0.00002 0.00000 -0.00009 -0.00009 -2.68798 D15 0.34891 -0.00031 0.00000 -0.00113 -0.00113 0.34778 D16 -0.00889 -0.00001 0.00000 -0.00019 -0.00019 -0.00908 D17 3.12454 0.00001 0.00000 0.00013 0.00013 3.12467 D18 0.00879 0.00000 0.00000 0.00040 0.00040 0.00919 D19 -3.12475 -0.00001 0.00000 0.00041 0.00041 -3.12434 D20 0.58964 0.00000 0.00000 -0.00024 -0.00024 0.58940 D21 -2.72085 -0.00002 0.00000 -0.00007 -0.00007 -2.72092 D22 -2.95222 0.00002 0.00000 -0.00028 -0.00028 -2.95250 D23 0.02048 -0.00001 0.00000 -0.00011 -0.00011 0.02037 D24 -0.56429 -0.00002 0.00000 -0.00059 -0.00059 -0.56488 D25 1.54239 0.00005 0.00000 -0.00064 -0.00064 1.54175 D26 -2.72426 0.00013 0.00000 -0.00078 -0.00078 -2.72504 D27 2.96318 -0.00004 0.00000 -0.00055 -0.00055 2.96263 D28 -1.21332 0.00003 0.00000 -0.00060 -0.00060 -1.21393 D29 0.80321 0.00011 0.00000 -0.00074 -0.00074 0.80247 D30 -0.00055 0.00002 0.00000 0.00037 0.00037 -0.00018 D31 2.97213 0.00001 0.00000 0.00034 0.00034 2.97247 D32 -2.97393 0.00004 0.00000 0.00017 0.00017 -2.97376 D33 -0.00125 0.00003 0.00000 0.00015 0.00015 -0.00110 D34 -0.58842 0.00000 0.00000 0.00030 0.00030 -0.58812 D35 2.95210 0.00002 0.00000 0.00020 0.00020 2.95230 D36 2.72277 0.00001 0.00000 0.00034 0.00034 2.72311 D37 -0.01989 0.00003 0.00000 0.00023 0.00023 -0.01966 D38 0.56252 -0.00001 0.00000 -0.00108 -0.00108 0.56144 D39 2.72205 0.00000 0.00000 -0.00076 -0.00076 2.72130 D40 -1.54478 -0.00001 0.00000 -0.00094 -0.00094 -1.54573 D41 -2.96371 -0.00003 0.00000 -0.00096 -0.00096 -2.96466 D42 -0.80417 -0.00002 0.00000 -0.00064 -0.00064 -0.80481 D43 1.21218 -0.00003 0.00000 -0.00083 -0.00083 1.21135 D44 0.00095 0.00002 0.00000 0.00115 0.00115 0.00210 D45 -2.08939 -0.00003 0.00000 0.00115 0.00115 -2.08825 D46 2.16159 -0.00008 0.00000 0.00137 0.00137 2.16296 D47 -2.15992 0.00004 0.00000 0.00108 0.00108 -2.15885 D48 2.03292 -0.00002 0.00000 0.00107 0.00107 2.03399 D49 0.00071 -0.00006 0.00000 0.00129 0.00129 0.00201 D50 2.09238 0.00003 0.00000 0.00113 0.00113 2.09351 D51 0.00204 -0.00003 0.00000 0.00112 0.00112 0.00316 D52 -2.03017 -0.00007 0.00000 0.00135 0.00135 -2.02882 D53 0.59092 0.00004 0.00000 0.00086 0.00086 0.59178 D54 -1.60504 0.00014 0.00000 0.00074 0.00074 -1.60431 D55 2.61776 0.00009 0.00000 0.00088 0.00088 2.61863 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.002286 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-1.928799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743685 1.049655 -0.279833 2 6 0 -0.662170 0.963001 -0.288375 3 1 0 1.440504 0.213438 -0.181590 4 1 0 -1.252180 0.047554 -0.196416 5 6 0 1.110870 2.248866 -1.082751 6 8 0 2.162304 2.775970 -1.408883 7 6 0 -1.163957 2.108542 -1.096805 8 8 0 -2.268115 2.502435 -1.436523 9 8 0 -0.066029 2.864985 -1.552332 10 6 0 -1.364126 1.552112 1.670141 11 6 0 -0.780899 2.817249 1.680948 12 6 0 0.613808 2.901203 1.689933 13 6 0 1.345044 1.715437 1.687819 14 6 0 0.816267 0.514366 2.394626 15 6 0 -0.703959 0.423594 2.386061 16 1 0 -2.445314 1.445505 1.483453 17 1 0 -1.391173 3.719521 1.523550 18 1 0 1.113289 3.870215 1.538633 19 1 0 2.433469 1.739846 1.514919 20 1 0 1.258209 -0.418131 1.953014 21 1 0 -1.079149 0.432176 3.447797 22 1 0 -1.027114 -0.555255 1.942163 23 1 0 1.176044 0.563462 3.460560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408549 0.000000 3 H 1.092916 2.234834 0.000000 4 H 2.234869 1.092982 2.697829 0.000000 5 C 1.489164 2.329840 2.250270 3.348935 0.000000 6 O 2.503477 3.538368 2.931521 4.535750 1.220539 7 C 2.329761 1.489166 3.348471 2.250812 2.279194 8 O 3.538283 2.503430 4.535220 2.931967 3.406903 9 O 2.360151 2.360194 3.343542 3.344155 1.408971 10 C 2.915086 2.162309 3.617582 2.400055 3.766893 11 C 3.048509 2.707502 3.896603 3.379026 3.397040 12 C 2.706488 3.049336 3.377885 3.896606 2.891434 13 C 2.162534 2.915546 2.399959 3.616316 2.831156 14 C 2.728467 3.096053 2.667793 3.348117 3.897106 15 C 3.097518 2.728610 3.351972 2.666672 4.319477 16 H 3.665459 2.559646 4.403401 2.489940 4.458389 17 H 3.864971 3.378302 4.818560 4.057210 3.900750 18 H 3.376238 3.865502 4.054412 4.818566 3.082277 19 H 2.559857 3.665834 2.488784 4.401878 2.959098 20 H 2.721165 3.258712 2.233528 3.337509 4.043570 21 H 4.195144 3.796660 4.423680 3.668537 5.349992 22 H 3.263240 2.722790 3.345199 2.233284 4.645877 23 H 3.796558 4.194421 3.668475 4.419944 4.846288 6 7 8 9 10 6 O 0.000000 7 C 3.406885 0.000000 8 O 4.438941 1.220543 0.000000 9 O 2.234719 1.408956 2.234734 0.000000 10 C 4.838794 2.829430 3.372191 3.713896 0.000000 11 C 4.267459 2.892216 3.468363 3.311709 1.393141 12 C 3.466437 3.399216 4.270740 3.312971 2.394297 13 C 3.373753 3.768786 4.841053 3.716338 2.714146 14 C 4.625295 4.318887 5.305049 4.677856 2.521093 15 C 5.305727 3.896281 4.623885 4.677423 1.490609 16 H 5.600526 2.956218 3.110428 4.109977 1.102354 17 H 4.702835 3.084338 3.318488 3.456485 2.172529 18 H 3.314462 3.903188 4.707045 3.457650 3.395361 19 H 3.113793 4.460776 5.603343 4.113570 3.805399 20 H 4.724619 4.642453 5.696809 4.981959 3.292191 21 H 6.291878 4.844667 5.436561 5.652102 2.120266 22 H 5.700786 4.043497 4.722825 4.983294 2.151411 23 H 5.438693 5.350930 6.293113 5.654099 3.261210 11 12 13 14 15 11 C 0.000000 12 C 1.397260 0.000000 13 C 2.394509 1.393109 0.000000 14 C 2.891981 2.496913 1.490554 0.000000 15 C 2.496536 2.891306 2.520875 1.522958 0.000000 16 H 2.165863 3.394100 3.805449 3.512146 2.211633 17 H 1.100592 2.171929 3.395618 3.988056 3.475533 18 H 2.171852 1.100617 2.172334 3.476014 3.987445 19 H 3.394190 2.165767 1.102343 2.211567 3.512102 20 H 3.834015 3.391526 2.151739 1.122446 2.178563 21 H 2.983167 3.471640 3.258986 2.169914 1.126110 22 H 3.391554 3.834494 3.293610 2.178730 1.122328 23 H 3.475083 2.986011 2.120900 1.126083 2.169913 16 17 18 19 20 16 H 0.000000 17 H 2.506785 0.000000 18 H 4.306497 2.509037 0.000000 19 H 4.887755 4.306632 2.506374 0.000000 20 H 4.172495 4.931921 4.310757 2.496003 0.000000 21 H 2.598439 3.821874 4.502422 4.217168 2.901835 22 H 2.494944 4.310625 4.932438 4.174406 2.289459 23 H 4.219145 4.505921 3.825226 2.598175 1.800825 21 22 23 21 H 0.000000 22 H 1.801294 0.000000 23 H 2.259048 2.900165 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 -0.277547 0.704129 -1.026910 2 6 0 -0.277608 -0.704420 -1.026820 3 1 0 0.140913 1.348699 -1.804012 4 1 0 0.142184 -1.349130 -1.803179 5 6 0 -1.466632 1.139620 -0.243307 6 8 0 -1.948773 2.219533 0.058425 7 6 0 -1.466906 -1.139574 -0.243348 8 8 0 -1.949463 -2.219408 0.058020 9 8 0 -2.154496 0.000087 0.218762 10 6 0 1.301702 -1.356897 0.298183 11 6 0 0.845156 -0.696797 1.436899 12 6 0 0.846448 0.700462 1.435142 13 6 0 1.304328 1.357245 0.295083 14 6 0 2.402256 0.759777 -0.516914 15 6 0 2.401706 -0.763178 -0.513853 16 1 0 1.149914 -2.443708 0.193363 17 1 0 0.348543 -1.251276 2.247597 18 1 0 0.349914 1.257758 2.243988 19 1 0 1.154218 2.444042 0.187842 20 1 0 2.352558 1.140762 -1.571554 21 1 0 3.375102 -1.130699 -0.083094 22 1 0 2.353860 -1.148691 -1.566806 23 1 0 3.377240 1.128335 -0.090729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578102 0.8582037 0.6510590 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 422.5797961574 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.341248 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.070542 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.060897 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.041873 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251758 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352609 Diff=-0.101D+00 RMSDP= 0.361D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505432 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.984D-03 DiagD=F ESCF= -1.402626 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403548 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.808D-04 DiagD=F ESCF= -1.404290 Diff=-0.742D-03 RMSDP= 0.250D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403898 Diff= 0.392D-03 RMSDP= 0.173D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403903 Diff=-0.493D-05 RMSDP= 0.309D-04. It= 13 PL= 0.807D-05 DiagD=F ESCF= -1.403913 Diff=-0.999D-05 RMSDP= 0.454D-05. It= 14 PL= 0.731D-05 DiagD=F ESCF= -1.403908 Diff= 0.529D-05 RMSDP= 0.302D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.403908 Diff=-0.142D-06 RMSDP= 0.610D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403908 Diff=-0.369D-06 RMSDP= 0.770D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403908 Diff= 0.207D-06 RMSDP= 0.491D-06. It= 18 PL= 0.781D-06 DiagD=F ESCF= -1.403908 Diff=-0.378D-08 RMSDP= 0.114D-05. It= 19 PL= 0.213D-06 DiagD=F ESCF= -1.403908 Diff=-0.125D-07 RMSDP= 0.103D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= -1.403908 Diff= 0.789D-08 RMSDP= 0.586D-07. Energy= -0.051593677243 NIter= 21. Dipole moment= 2.304424 0.000254 -0.758919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009762 -0.000030005 0.000027395 2 6 0.000022414 0.000055226 0.000119742 3 1 -0.000004885 0.000001968 0.000043790 4 1 0.000021656 0.000066023 -0.000015259 5 6 -0.000004415 0.000009375 -0.000002941 6 8 0.000002009 -0.000005705 -0.000003992 7 6 -0.000031948 -0.000050467 -0.000024526 8 8 -0.000001017 0.000007392 0.000005092 9 8 0.000002422 0.000002942 -0.000001170 10 6 -0.000007723 -0.000015004 -0.000018149 11 6 0.000088835 -0.000032425 0.000044007 12 6 -0.000067452 -0.000008087 0.000012085 13 6 -0.000003607 -0.000047436 -0.000089043 14 6 -0.000012129 -0.000001219 -0.000079472 15 6 -0.000051683 0.000108655 -0.000080287 16 1 -0.000004932 0.000018895 0.000039974 17 1 0.000005150 -0.000007195 -0.000054581 18 1 -0.000003826 0.000001407 0.000000756 19 1 0.000013598 0.000019002 0.000052489 20 1 -0.000023822 0.000004030 -0.000003881 21 1 0.000002126 -0.000055498 -0.000001610 22 1 0.000043887 -0.000070503 0.000031715 23 1 0.000005580 0.000028630 -0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119742 RMS 0.000039141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000574275 RMS 0.000067320 Search for a saddle point. Step number 57 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Eigenvalues --- -0.16064 0.00099 0.00599 0.01120 0.01230 Eigenvalues --- 0.01453 0.01647 0.02094 0.02355 0.02694 Eigenvalues --- 0.03093 0.03537 0.04262 0.04308 0.05055 Eigenvalues --- 0.05496 0.05979 0.06230 0.07911 0.08499 Eigenvalues --- 0.08952 0.09725 0.10425 0.10583 0.11262 Eigenvalues --- 0.11374 0.11604 0.12211 0.13452 0.15260 Eigenvalues --- 0.17064 0.17555 0.19884 0.22551 0.28750 Eigenvalues --- 0.29482 0.30398 0.30508 0.31898 0.32921 Eigenvalues --- 0.33312 0.34192 0.35373 0.35789 0.36525 Eigenvalues --- 0.36826 0.38060 0.39269 0.40064 0.41737 Eigenvalues --- 0.42529 0.44969 0.48228 0.54187 0.63121 Eigenvalues --- 0.71437 0.74700 0.91865 1.10426 1.19175 Eigenvalues --- 1.20927 1.48962 5.287271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24206 0.02433 0.00747 0.00039 0.01337 R6 R7 R8 R9 R10 1 0.01561 0.00496 -0.01432 0.00508 -0.00235 R11 R12 R13 R14 R15 1 0.22011 0.04219 0.01549 -0.21003 -0.00744 R16 R17 R18 R19 R20 1 0.20250 0.00047 0.04222 0.00502 -0.03312 R21 R22 R23 R24 A1 1 -0.00083 -0.00755 -0.00511 -0.01640 -0.01612 A2 A3 A4 A5 A6 1 -0.02320 -0.05339 -0.03941 -0.06161 0.07210 A7 A8 A9 A10 A11 1 -0.17940 -0.02290 0.02268 -0.00002 -0.02617 A12 A13 A14 A15 A16 1 0.04061 -0.01483 0.02132 -0.03122 -0.02786 A17 A18 A19 A20 A21 1 -0.01308 -0.08612 0.01503 0.07486 -0.02054 A22 A23 A24 A25 A26 1 0.06181 -0.04157 0.00132 -0.05899 -0.01867 A27 A28 A29 A30 A31 1 -0.09859 0.00008 0.08424 -0.05173 0.06738 A32 A33 A34 A35 A36 1 0.00973 -0.00149 0.02836 -0.09837 0.03802 A37 A38 A39 D1 D2 1 -0.02563 0.06703 -0.14115 0.14592 0.18522 D3 D4 D5 D6 D7 1 -0.06083 -0.02154 0.06133 0.03015 -0.11934 D8 D9 D10 D11 D12 1 -0.15051 0.10142 0.01839 -0.04531 0.00626 D13 D14 D15 D16 D17 1 0.02618 0.07775 -0.03415 -0.02635 -0.05120 D18 D19 D20 D21 D22 1 0.01302 0.05398 0.23356 0.26587 0.02574 D23 D24 D25 D26 D27 1 0.05805 -0.24820 -0.18169 -0.13786 -0.04476 D28 D29 D30 D31 D32 1 0.02176 0.06558 -0.00784 -0.01413 -0.03410 D33 D34 D35 D36 D37 1 -0.04039 -0.23339 -0.01153 -0.23751 -0.01564 D38 D39 D40 D41 D42 1 0.20200 0.06211 0.12046 -0.02109 -0.16098 D43 D44 D45 D46 D47 1 -0.10263 0.02652 -0.03510 -0.12335 0.13799 D48 D49 D50 D51 D52 1 0.07637 -0.01188 0.11670 0.05507 -0.03317 D53 D54 D55 1 -0.09977 -0.00958 -0.07936 RFO step: Lambda0=5.179842140D-08 Lambda=-7.93774966D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217066 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66177 -0.00001 0.00000 -0.00008 -0.00008 2.66169 R2 2.06531 0.00000 0.00000 -0.00003 -0.00003 2.06528 R3 2.81411 0.00001 0.00000 0.00007 0.00007 2.81419 R4 2.06544 -0.00002 0.00000 0.00002 0.00002 2.06546 R5 2.81412 -0.00002 0.00000 0.00001 0.00001 2.81412 R6 4.22029 -0.00013 0.00000 0.00674 0.00674 4.22703 R7 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R8 2.66257 0.00002 0.00000 -0.00002 -0.00002 2.66255 R9 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R10 2.66254 0.00001 0.00000 0.00007 0.00007 2.66261 R11 2.63265 -0.00002 0.00000 -0.00014 -0.00014 2.63252 R12 2.81684 -0.00003 0.00000 -0.00038 -0.00038 2.81646 R13 2.08315 0.00000 0.00000 -0.00004 -0.00004 2.08311 R14 2.64044 -0.00007 0.00000 -0.00043 -0.00043 2.64001 R15 2.07982 0.00000 0.00000 0.00006 0.00006 2.07988 R16 2.63259 -0.00001 0.00000 -0.00012 -0.00012 2.63248 R17 2.07986 0.00000 0.00000 0.00005 0.00005 2.07992 R18 2.81674 -0.00003 0.00000 -0.00018 -0.00018 2.81656 R19 2.08313 0.00001 0.00000 0.00000 0.00000 2.08312 R20 2.87797 -0.00002 0.00000 -0.00018 -0.00018 2.87779 R21 2.12112 -0.00001 0.00000 0.00001 0.00001 2.12112 R22 2.12799 0.00000 0.00000 0.00012 0.00012 2.12811 R23 2.12804 0.00000 0.00000 0.00012 0.00012 2.12816 R24 2.12089 -0.00008 0.00000 0.00007 0.00007 2.12096 A1 2.20165 0.00000 0.00000 0.00012 0.00012 2.20176 A2 1.86750 -0.00003 0.00000 -0.00008 -0.00008 1.86742 A3 2.10297 0.00003 0.00000 0.00007 0.00007 2.10304 A4 2.20161 0.00000 0.00000 0.00025 0.00025 2.20186 A5 1.86741 0.00005 0.00000 0.00010 0.00010 1.86751 A6 2.10375 -0.00005 0.00000 -0.00063 -0.00063 2.10312 A7 1.82579 -0.00028 0.00000 0.00066 0.00066 1.82645 A8 2.35217 -0.00001 0.00000 -0.00014 -0.00014 2.35203 A9 1.90274 0.00000 0.00000 0.00005 0.00005 1.90279 A10 2.02825 0.00000 0.00000 0.00008 0.00008 2.02833 A11 2.35206 0.00002 0.00000 0.00008 0.00008 2.35215 A12 1.90280 -0.00003 0.00000 -0.00005 -0.00005 1.90275 A13 2.02828 0.00001 0.00000 -0.00003 -0.00003 2.02825 A14 1.88428 0.00001 0.00000 -0.00002 -0.00002 1.88426 A15 2.09253 -0.00001 0.00000 -0.00038 -0.00038 2.09216 A16 2.09409 0.00000 0.00000 0.00014 0.00014 2.09424 A17 2.02918 0.00000 0.00000 0.00023 0.00023 2.02941 A18 2.06291 0.00002 0.00000 0.00032 0.00032 2.06323 A19 2.10742 -0.00001 0.00000 -0.00029 -0.00029 2.10713 A20 2.10035 -0.00001 0.00000 -0.00023 -0.00023 2.10012 A21 2.06324 0.00000 0.00000 0.00030 0.00030 2.06354 A22 2.10019 0.00000 0.00000 -0.00023 -0.00023 2.09996 A23 2.10711 0.00000 0.00000 -0.00015 -0.00015 2.10696 A24 2.09316 -0.00002 0.00000 0.00045 0.00045 2.09361 A25 2.09400 0.00001 0.00000 -0.00014 -0.00014 2.09386 A26 2.02917 0.00001 0.00000 -0.00021 -0.00021 2.02896 A27 1.98174 0.00002 0.00000 0.00040 0.00040 1.98214 A28 1.92110 -0.00001 0.00000 0.00039 0.00039 1.92150 A29 1.87590 -0.00001 0.00000 -0.00021 -0.00021 1.87568 A30 1.91909 -0.00001 0.00000 -0.00055 -0.00055 1.91854 A31 1.90376 -0.00001 0.00000 0.00013 0.00013 1.90389 A32 1.85756 0.00001 0.00000 -0.00018 -0.00018 1.85737 A33 1.98195 -0.00002 0.00000 0.00009 0.00009 1.98204 A34 1.87497 0.00002 0.00000 -0.00001 -0.00001 1.87496 A35 1.92071 0.00001 0.00000 0.00118 0.00118 1.92189 A36 1.90373 0.00003 0.00000 -0.00020 -0.00020 1.90353 A37 1.91944 -0.00006 0.00000 -0.00041 -0.00041 1.91903 A38 1.85836 0.00002 0.00000 -0.00070 -0.00070 1.85766 A39 1.74401 -0.00057 0.00000 -0.00322 -0.00322 1.74079 D1 0.00174 -0.00003 0.00000 -0.00091 -0.00091 0.00083 D2 -2.64726 -0.00002 0.00000 -0.00013 -0.00013 -2.64739 D3 2.64917 -0.00002 0.00000 -0.00067 -0.00067 2.64851 D4 0.00018 -0.00001 0.00000 0.00011 0.00011 0.00028 D5 -3.12621 0.00000 0.00000 0.00008 0.00008 -3.12612 D6 0.00547 0.00000 0.00000 -0.00035 -0.00035 0.00511 D7 -0.44520 0.00001 0.00000 0.00033 0.00033 -0.44487 D8 2.68648 0.00001 0.00000 -0.00011 -0.00011 2.68637 D9 1.26056 -0.00013 0.00000 0.00212 0.00212 1.26268 D10 -2.43385 -0.00011 0.00000 0.00148 0.00148 -2.43237 D11 3.12564 0.00001 0.00000 0.00045 0.00045 3.12609 D12 -0.00577 0.00001 0.00000 0.00017 0.00017 -0.00559 D13 0.44343 0.00000 0.00000 0.00089 0.00089 0.44432 D14 -2.68798 0.00000 0.00000 0.00061 0.00061 -2.68736 D15 0.34778 -0.00012 0.00000 -0.00244 -0.00244 0.34533 D16 -0.00908 0.00000 0.00000 0.00046 0.00046 -0.00861 D17 3.12467 0.00000 0.00000 0.00011 0.00011 3.12478 D18 0.00919 0.00000 0.00000 -0.00040 -0.00040 0.00879 D19 -3.12434 0.00000 0.00000 -0.00062 -0.00062 -3.12496 D20 0.58940 0.00001 0.00000 -0.00083 -0.00083 0.58857 D21 -2.72092 -0.00002 0.00000 -0.00217 -0.00217 -2.72309 D22 -2.95250 0.00001 0.00000 -0.00079 -0.00079 -2.95329 D23 0.02037 -0.00001 0.00000 -0.00213 -0.00213 0.01823 D24 -0.56488 -0.00001 0.00000 -0.00247 -0.00247 -0.56735 D25 1.54175 0.00003 0.00000 -0.00268 -0.00268 1.53907 D26 -2.72504 0.00007 0.00000 -0.00290 -0.00290 -2.72794 D27 2.96263 -0.00002 0.00000 -0.00250 -0.00250 2.96013 D28 -1.21393 0.00003 0.00000 -0.00270 -0.00270 -1.21663 D29 0.80247 0.00007 0.00000 -0.00293 -0.00293 0.79954 D30 -0.00018 0.00001 0.00000 0.00129 0.00129 0.00111 D31 2.97247 0.00000 0.00000 0.00072 0.00072 2.97319 D32 -2.97376 0.00004 0.00000 0.00263 0.00263 -2.97112 D33 -0.00110 0.00003 0.00000 0.00206 0.00206 0.00096 D34 -0.58812 -0.00001 0.00000 0.00153 0.00153 -0.58660 D35 2.95230 0.00001 0.00000 0.00129 0.00129 2.95358 D36 2.72311 0.00000 0.00000 0.00211 0.00211 2.72522 D37 -0.01966 0.00002 0.00000 0.00187 0.00187 -0.01779 D38 0.56144 -0.00001 0.00000 -0.00478 -0.00478 0.55666 D39 2.72130 -0.00001 0.00000 -0.00491 -0.00491 2.71638 D40 -1.54573 0.00000 0.00000 -0.00504 -0.00504 -1.55077 D41 -2.96466 -0.00002 0.00000 -0.00454 -0.00454 -2.96920 D42 -0.80481 -0.00003 0.00000 -0.00467 -0.00467 -0.80948 D43 1.21135 -0.00002 0.00000 -0.00480 -0.00480 1.20655 D44 0.00210 0.00001 0.00000 0.00492 0.00492 0.00703 D45 -2.08825 -0.00002 0.00000 0.00502 0.00502 -2.08322 D46 2.16296 -0.00003 0.00000 0.00622 0.00622 2.16918 D47 -2.15885 0.00002 0.00000 0.00454 0.00454 -2.15430 D48 2.03399 -0.00002 0.00000 0.00464 0.00464 2.03863 D49 0.00201 -0.00003 0.00000 0.00584 0.00584 0.00785 D50 2.09351 0.00001 0.00000 0.00500 0.00500 2.09851 D51 0.00316 -0.00002 0.00000 0.00510 0.00510 0.00826 D52 -2.02882 -0.00004 0.00000 0.00630 0.00630 -2.02252 D53 0.59178 0.00003 0.00000 0.00235 0.00235 0.59413 D54 -1.60431 0.00009 0.00000 0.00169 0.00169 -1.60261 D55 2.61863 0.00006 0.00000 0.00255 0.00255 2.62118 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008988 0.001800 NO RMS Displacement 0.002172 0.001200 NO Predicted change in Energy=-3.709975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744602 1.050445 -0.280012 2 6 0 -0.661167 0.963057 -0.287982 3 1 0 1.441979 0.214747 -0.181518 4 1 0 -1.250894 0.047409 -0.196056 5 6 0 1.110751 2.249596 -1.083565 6 8 0 2.161821 2.777028 -1.410323 7 6 0 -1.163998 2.107902 -1.096757 8 8 0 -2.268517 2.501256 -1.435911 9 8 0 -0.066642 2.864630 -1.553300 10 6 0 -1.364374 1.552172 1.669998 11 6 0 -0.780869 2.817106 1.680350 12 6 0 0.613594 2.901144 1.691000 13 6 0 1.345240 1.715702 1.689327 14 6 0 0.815735 0.513355 2.393207 15 6 0 -0.704515 0.424405 2.386967 16 1 0 -2.445457 1.445569 1.482821 17 1 0 -1.390791 3.719147 1.520064 18 1 0 1.112978 3.870295 1.540065 19 1 0 2.434039 1.740843 1.518911 20 1 0 1.255258 -0.418709 1.948273 21 1 0 -1.078003 0.435544 3.449348 22 1 0 -1.029015 -0.555602 1.946524 23 1 0 1.177553 0.558706 3.458684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408505 0.000000 3 H 1.092899 2.234844 0.000000 4 H 2.234980 1.092995 2.698106 0.000000 5 C 1.489203 2.329770 2.250337 3.348831 0.000000 6 O 2.503437 3.538277 2.931454 4.535624 1.220534 7 C 2.329816 1.489170 3.348554 2.250432 2.279196 8 O 3.538339 2.503472 4.535351 2.931581 3.406894 9 O 2.360221 2.360184 3.343591 3.343845 1.408960 10 C 2.915828 2.162231 3.618347 2.399864 3.767593 11 C 3.048142 2.706688 3.896136 3.378319 3.396987 12 C 2.706869 3.049192 3.377762 3.896293 2.893076 13 C 2.163707 2.915801 2.400476 3.616321 2.833542 14 C 2.727568 3.093905 2.666563 3.345496 3.897373 15 C 3.099137 2.728989 3.353880 2.666958 4.321008 16 H 3.666085 2.559737 4.404214 2.490072 4.458633 17 H 3.862919 3.376006 4.816719 4.055404 3.898227 18 H 3.376378 3.865408 4.054025 4.818346 3.083845 19 H 2.562610 3.667440 2.490906 4.403131 2.963580 20 H 2.717432 3.253122 2.229829 3.331097 4.041383 21 H 4.196203 3.797323 4.425183 3.670083 5.350582 22 H 3.268420 2.726656 3.350792 2.236850 4.650718 23 H 3.795669 4.193078 3.665964 4.417680 4.847226 6 7 8 9 10 6 O 0.000000 7 C 3.406923 0.000000 8 O 4.438986 1.220539 0.000000 9 O 2.234762 1.408993 2.234743 0.000000 10 C 4.839700 2.829120 3.371187 3.714337 0.000000 11 C 4.267703 2.891726 3.467555 3.311929 1.393069 12 C 3.468517 3.400096 4.271305 3.315047 2.394269 13 C 3.376543 3.769929 4.841843 3.718612 2.714613 14 C 4.626338 4.317612 5.303443 4.677820 2.520922 15 C 5.307554 3.896360 4.623182 4.678385 1.490409 16 H 5.600899 2.955511 3.108823 4.109809 1.102333 17 H 4.700617 3.081444 3.315335 3.453858 2.172316 18 H 3.316638 3.904290 4.707994 3.460024 3.395268 19 H 3.119005 4.463443 5.605643 4.117618 3.806096 20 H 4.723849 4.637755 5.691739 4.978830 3.290028 21 H 6.292488 4.844713 5.436014 5.652415 2.120131 22 H 5.705811 4.046484 4.724576 4.987275 2.152126 23 H 5.440309 5.351160 6.293327 5.655554 3.263092 11 12 13 14 15 11 C 0.000000 12 C 1.397034 0.000000 13 C 2.394475 1.393048 0.000000 14 C 2.892158 2.497097 1.490457 0.000000 15 C 2.496028 2.890678 2.521041 1.522863 0.000000 16 H 2.165868 3.394088 3.805916 3.511865 2.211590 17 H 1.100624 2.171613 3.395336 3.988513 3.475316 18 H 2.171530 1.100644 2.172209 3.476384 3.986813 19 H 3.394118 2.165625 1.102341 2.211341 3.512414 20 H 3.832505 3.391069 2.151943 1.122449 2.178074 21 H 2.981523 3.468786 3.257082 2.169730 1.126175 22 H 3.392283 3.835694 3.295764 2.178370 1.122365 23 H 3.478256 2.988273 2.120704 1.126148 2.169976 16 17 18 19 20 16 H 0.000000 17 H 2.506565 0.000000 18 H 4.306394 2.508406 0.000000 19 H 4.888555 4.306159 2.506035 0.000000 20 H 4.169828 4.930192 4.310734 2.497507 0.000000 21 H 2.599482 3.821259 4.499252 4.214835 2.902944 22 H 2.495198 4.311175 4.933751 4.177231 2.288372 23 H 4.220991 4.510325 3.827779 2.595944 1.800755 21 22 23 21 H 0.000000 22 H 1.800902 0.000000 23 H 2.258936 2.897801 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 0.278292 -0.704884 -1.026379 2 6 0 0.276969 0.703620 -1.026507 3 1 0 -0.139876 -1.350078 -1.803096 4 1 0 -0.143062 1.348027 -1.803008 5 6 0 1.468062 -1.138986 -0.242970 6 8 0 1.951324 -2.218408 0.058706 7 6 0 1.466087 1.140209 -0.243554 8 8 0 1.947454 2.220576 0.057790 9 8 0 2.155157 0.001306 0.218337 10 6 0 -1.302217 1.356469 0.298333 11 6 0 -0.845173 0.696090 1.436600 12 6 0 -0.847400 -0.700941 1.435315 13 6 0 -1.305193 -1.358141 0.295536 14 6 0 -2.401043 -0.760152 -0.518701 15 6 0 -2.402583 0.762698 -0.512808 16 1 0 -1.150412 2.443258 0.193532 17 1 0 -0.346285 1.250310 2.246122 18 1 0 -0.351001 -1.258091 2.244383 19 1 0 -1.156659 -2.445291 0.189709 20 1 0 -2.347805 -1.138522 -1.574113 21 1 0 -3.375835 1.127884 -0.079575 22 1 0 -2.358404 1.149809 -1.565375 23 1 0 -3.376942 -1.130989 -0.096433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578329 0.8580088 0.6509203 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 422.5631791556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.380198 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.080132 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.062792 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.039578 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251485 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352488 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505615 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.984D-03 DiagD=F ESCF= -1.402611 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403535 Diff=-0.924D-03 RMSDP= 0.242D-03. It= 10 PL= 0.807D-04 DiagD=F ESCF= -1.404280 Diff=-0.745D-03 RMSDP= 0.252D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403886 Diff= 0.394D-03 RMSDP= 0.174D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403891 Diff=-0.499D-05 RMSDP= 0.311D-04. It= 13 PL= 0.810D-05 DiagD=F ESCF= -1.403902 Diff=-0.102D-04 RMSDP= 0.456D-05. It= 14 PL= 0.738D-05 DiagD=F ESCF= -1.403896 Diff= 0.538D-05 RMSDP= 0.304D-05. It= 15 PL= 0.509D-05 DiagD=F ESCF= -1.403896 Diff=-0.144D-06 RMSDP= 0.614D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.403897 Diff=-0.373D-06 RMSDP= 0.772D-06. It= 17 PL= 0.110D-05 DiagD=F ESCF= -1.403897 Diff= 0.210D-06 RMSDP= 0.491D-06. It= 18 PL= 0.780D-06 DiagD=F ESCF= -1.403897 Diff=-0.382D-08 RMSDP= 0.113D-05. It= 19 PL= 0.209D-06 DiagD=F ESCF= -1.403897 Diff=-0.124D-07 RMSDP= 0.104D-06. It= 20 PL= 0.157D-06 DiagD=F ESCF= -1.403897 Diff= 0.775D-08 RMSDP= 0.597D-07. Energy= -0.051593257787 NIter= 21. Dipole moment= -2.303972 -0.001693 -0.759407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131571 -0.000010951 -0.000066540 2 6 0.000088920 -0.000038690 -0.000055842 3 1 0.000011673 0.000028646 0.000055044 4 1 0.000049683 0.000048247 0.000049633 5 6 0.000022736 -0.000039829 0.000034631 6 8 -0.000008031 0.000010466 -0.000003958 7 6 0.000016644 0.000025295 -0.000014795 8 8 -0.000000270 -0.000007458 -0.000005296 9 8 -0.000013695 -0.000001385 0.000022518 10 6 -0.000030818 0.000059870 0.000026627 11 6 -0.000309908 -0.000035484 -0.000052689 12 6 0.000356716 -0.000059680 -0.000041338 13 6 -0.000053734 0.000075091 -0.000011060 14 6 0.000061960 -0.000041175 0.000048120 15 6 -0.000045227 -0.000047781 0.000079509 16 1 -0.000012451 0.000015769 0.000022593 17 1 -0.000007159 0.000008305 0.000017572 18 1 0.000010128 -0.000000786 0.000019192 19 1 -0.000010837 -0.000013400 -0.000037218 20 1 0.000042508 0.000017148 -0.000010649 21 1 -0.000013529 -0.000024077 -0.000004291 22 1 0.000000763 0.000012514 -0.000056536 23 1 -0.000024502 0.000019345 -0.000015227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356716 RMS 0.000068849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300799 RMS 0.000042596 Search for a saddle point. Step number 58 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 23 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Eigenvalues --- -0.15020 0.00182 0.00609 0.01059 0.01261 Eigenvalues --- 0.01419 0.01705 0.01927 0.02673 0.02755 Eigenvalues --- 0.03118 0.03490 0.04233 0.04321 0.05070 Eigenvalues --- 0.05457 0.05981 0.06234 0.07914 0.08444 Eigenvalues --- 0.09052 0.09741 0.10448 0.10589 0.11251 Eigenvalues --- 0.11381 0.11596 0.12212 0.13389 0.15248 Eigenvalues --- 0.17064 0.17572 0.19912 0.22486 0.28752 Eigenvalues --- 0.29482 0.30278 0.30511 0.31898 0.32929 Eigenvalues --- 0.33341 0.33988 0.35374 0.35779 0.36509 Eigenvalues --- 0.36802 0.37874 0.39342 0.40054 0.41763 Eigenvalues --- 0.42529 0.44975 0.48264 0.54202 0.63153 Eigenvalues --- 0.71418 0.74736 0.91888 1.10266 1.19175 Eigenvalues --- 1.20911 1.48779 5.207961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24099 0.02393 0.00740 0.00470 0.01401 R6 R7 R8 R9 R10 1 -0.00162 0.00500 -0.01501 0.00526 -0.00308 R11 R12 R13 R14 R15 1 0.21843 0.03899 0.01521 -0.20912 -0.00775 R16 R17 R18 R19 R20 1 0.20325 0.00070 0.04131 0.00481 -0.03292 R21 R22 R23 R24 A1 1 -0.00027 -0.00721 -0.00456 -0.01281 -0.01726 A2 A3 A4 A5 A6 1 -0.02227 -0.05709 -0.02320 -0.06329 0.06751 A7 A8 A9 A10 A11 1 -0.17843 -0.02395 0.02303 0.00069 -0.02762 A12 A13 A14 A15 A16 1 0.04227 -0.01501 0.02018 -0.03057 -0.02411 A17 A18 A19 A20 A21 1 -0.01087 -0.08807 0.01564 0.07747 -0.01820 A22 A23 A24 A25 A26 1 0.06110 -0.04395 0.00275 -0.06110 -0.01910 A27 A28 A29 A30 A31 1 -0.10323 0.00685 0.09019 -0.05622 0.07045 A32 A33 A34 A35 A36 1 0.00311 0.00424 0.02485 -0.09562 0.03398 A37 A38 A39 D1 D2 1 -0.03189 0.07250 -0.13133 0.16452 0.18559 D3 D4 D5 D6 D7 1 -0.05138 -0.03031 0.06110 0.03121 -0.12731 D8 D9 D10 D11 D12 1 -0.15721 0.06003 -0.00071 -0.02786 0.02003 D13 D14 D15 D16 D17 1 0.01964 0.06753 0.01213 -0.01873 -0.04259 D18 D19 D20 D21 D22 1 -0.00008 0.03797 0.23111 0.27194 0.04257 D23 D24 D25 D26 D27 1 0.08340 -0.23905 -0.17646 -0.12663 -0.05454 D28 D29 D30 D31 D32 1 0.00804 0.05788 -0.01360 -0.02501 -0.04809 D33 D34 D35 D36 D37 1 -0.05951 -0.22985 -0.00451 -0.22902 -0.00368 D38 D39 D40 D41 D42 1 0.20588 0.06181 0.11920 -0.02093 -0.16500 D43 D44 D45 D46 D47 1 -0.10762 0.01623 -0.04184 -0.13073 0.12565 D48 D49 D50 D51 D52 1 0.06759 -0.02130 0.11313 0.05507 -0.03382 D53 D54 D55 1 -0.12338 -0.03788 -0.10259 RFO step: Lambda0=1.263579484D-07 Lambda=-1.35436009D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186582 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66169 -0.00010 0.00000 0.00007 0.00007 2.66176 R2 2.06528 -0.00001 0.00000 0.00004 0.00004 2.06532 R3 2.81419 -0.00003 0.00000 -0.00004 -0.00004 2.81414 R4 2.06546 -0.00003 0.00000 -0.00002 -0.00002 2.06544 R5 2.81412 0.00001 0.00000 0.00001 0.00001 2.81413 R6 4.22703 -0.00001 0.00000 -0.00521 -0.00521 4.22183 R7 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R8 2.66255 0.00000 0.00000 0.00001 0.00001 2.66256 R9 2.30648 0.00000 0.00000 0.00001 0.00001 2.30649 R10 2.66261 -0.00002 0.00000 -0.00005 -0.00005 2.66256 R11 2.63252 -0.00003 0.00000 0.00009 0.00009 2.63261 R12 2.81646 0.00006 0.00000 0.00024 0.00024 2.81670 R13 2.08311 0.00001 0.00000 0.00003 0.00003 2.08313 R14 2.64001 0.00030 0.00000 0.00031 0.00031 2.64033 R15 2.07988 0.00001 0.00000 -0.00004 -0.00004 2.07984 R16 2.63248 -0.00008 0.00000 0.00011 0.00011 2.63259 R17 2.07992 0.00000 0.00000 -0.00004 -0.00004 2.07988 R18 2.81656 0.00003 0.00000 0.00013 0.00013 2.81669 R19 2.08312 -0.00001 0.00000 0.00001 0.00001 2.08313 R20 2.87779 0.00008 0.00000 0.00015 0.00015 2.87794 R21 2.12112 0.00001 0.00000 -0.00001 -0.00001 2.12111 R22 2.12811 -0.00002 0.00000 -0.00008 -0.00008 2.12803 R23 2.12816 0.00000 0.00000 -0.00009 -0.00009 2.12807 R24 2.12096 -0.00002 0.00000 0.00001 0.00001 2.12098 A1 2.20176 0.00001 0.00000 -0.00011 -0.00011 2.20165 A2 1.86742 0.00002 0.00000 0.00006 0.00006 1.86749 A3 2.10304 -0.00001 0.00000 -0.00007 -0.00007 2.10298 A4 2.20186 0.00000 0.00000 0.00008 0.00008 2.20194 A5 1.86751 0.00001 0.00000 -0.00009 -0.00009 1.86742 A6 2.10312 0.00000 0.00000 0.00026 0.00026 2.10338 A7 1.82645 -0.00002 0.00000 -0.00060 -0.00060 1.82585 A8 2.35203 0.00002 0.00000 0.00010 0.00010 2.35213 A9 1.90279 -0.00001 0.00000 -0.00004 -0.00004 1.90275 A10 2.02833 -0.00001 0.00000 -0.00006 -0.00006 2.02827 A11 2.35215 0.00000 0.00000 -0.00006 -0.00006 2.35208 A12 1.90275 -0.00001 0.00000 0.00005 0.00005 1.90280 A13 2.02825 0.00001 0.00000 0.00002 0.00002 2.02827 A14 1.88426 -0.00001 0.00000 0.00002 0.00002 1.88428 A15 2.09216 0.00001 0.00000 0.00037 0.00037 2.09253 A16 2.09424 0.00000 0.00000 -0.00008 -0.00008 2.09416 A17 2.02941 -0.00001 0.00000 -0.00015 -0.00015 2.02927 A18 2.06323 -0.00005 0.00000 -0.00021 -0.00021 2.06302 A19 2.10713 0.00002 0.00000 0.00021 0.00021 2.10734 A20 2.10012 0.00002 0.00000 0.00016 0.00016 2.10028 A21 2.06354 0.00000 0.00000 -0.00020 -0.00020 2.06334 A22 2.09996 0.00001 0.00000 0.00015 0.00015 2.10011 A23 2.10696 -0.00001 0.00000 0.00009 0.00009 2.10705 A24 2.09361 0.00003 0.00000 -0.00036 -0.00036 2.09325 A25 2.09386 -0.00002 0.00000 0.00004 0.00004 2.09390 A26 2.02896 -0.00001 0.00000 0.00011 0.00011 2.02907 A27 1.98214 -0.00001 0.00000 -0.00028 -0.00029 1.98185 A28 1.92150 -0.00004 0.00000 -0.00024 -0.00023 1.92126 A29 1.87568 0.00002 0.00000 0.00016 0.00016 1.87584 A30 1.91854 0.00003 0.00000 0.00038 0.00038 1.91892 A31 1.90389 0.00000 0.00000 -0.00011 -0.00011 1.90378 A32 1.85737 0.00000 0.00000 0.00011 0.00011 1.85749 A33 1.98204 0.00001 0.00000 -0.00003 -0.00003 1.98201 A34 1.87496 -0.00003 0.00000 0.00009 0.00009 1.87505 A35 1.92189 0.00001 0.00000 -0.00072 -0.00072 1.92117 A36 1.90353 0.00004 0.00000 0.00011 0.00011 1.90364 A37 1.91903 -0.00006 0.00000 0.00013 0.00013 1.91916 A38 1.85766 0.00003 0.00000 0.00046 0.00046 1.85812 A39 1.74079 -0.00008 0.00000 0.00233 0.00233 1.74312 D1 0.00083 -0.00001 0.00000 0.00074 0.00074 0.00157 D2 -2.64739 -0.00004 0.00000 0.00015 0.00015 -2.64724 D3 2.64851 0.00003 0.00000 0.00050 0.00050 2.64900 D4 0.00028 0.00000 0.00000 -0.00010 -0.00010 0.00019 D5 -3.12612 -0.00002 0.00000 -0.00041 -0.00041 -3.12653 D6 0.00511 0.00000 0.00000 0.00010 0.00010 0.00521 D7 -0.44487 0.00002 0.00000 -0.00066 -0.00066 -0.44553 D8 2.68637 0.00004 0.00000 -0.00015 -0.00015 2.68622 D9 1.26268 -0.00010 0.00000 -0.00255 -0.00255 1.26013 D10 -2.43237 -0.00007 0.00000 -0.00198 -0.00198 -2.43435 D11 3.12609 0.00000 0.00000 -0.00013 -0.00013 3.12597 D12 -0.00559 0.00000 0.00000 0.00007 0.00007 -0.00553 D13 0.44432 -0.00002 0.00000 -0.00063 -0.00063 0.44370 D14 -2.68736 -0.00003 0.00000 -0.00043 -0.00043 -2.68780 D15 0.34533 -0.00005 0.00000 0.00306 0.00306 0.34839 D16 -0.00861 0.00000 0.00000 -0.00006 -0.00006 -0.00867 D17 3.12478 0.00001 0.00000 0.00035 0.00035 3.12513 D18 0.00879 0.00000 0.00000 0.00000 0.00000 0.00879 D19 -3.12496 0.00000 0.00000 0.00015 0.00015 -3.12481 D20 0.58857 0.00000 0.00000 0.00039 0.00039 0.58896 D21 -2.72309 0.00000 0.00000 0.00153 0.00152 -2.72157 D22 -2.95329 0.00001 0.00000 0.00077 0.00077 -2.95253 D23 0.01823 0.00001 0.00000 0.00190 0.00190 0.02013 D24 -0.56735 0.00001 0.00000 0.00232 0.00232 -0.56503 D25 1.53907 0.00004 0.00000 0.00250 0.00250 1.54157 D26 -2.72794 0.00006 0.00000 0.00272 0.00272 -2.72523 D27 2.96013 -0.00001 0.00000 0.00195 0.00195 2.96208 D28 -1.21663 0.00003 0.00000 0.00213 0.00213 -1.21450 D29 0.79954 0.00005 0.00000 0.00235 0.00235 0.80189 D30 0.00111 -0.00002 0.00000 -0.00101 -0.00101 0.00011 D31 2.97319 0.00000 0.00000 -0.00072 -0.00072 2.97247 D32 -2.97112 -0.00002 0.00000 -0.00214 -0.00214 -2.97326 D33 0.00096 0.00000 0.00000 -0.00185 -0.00185 -0.00089 D34 -0.58660 0.00000 0.00000 -0.00107 -0.00107 -0.58767 D35 2.95358 0.00000 0.00000 -0.00050 -0.00050 2.95308 D36 2.72522 -0.00002 0.00000 -0.00137 -0.00137 2.72385 D37 -0.01779 -0.00002 0.00000 -0.00079 -0.00079 -0.01858 D38 0.55666 0.00002 0.00000 0.00375 0.00375 0.56042 D39 2.71638 0.00002 0.00000 0.00386 0.00386 2.72024 D40 -1.55077 0.00001 0.00000 0.00396 0.00396 -1.54681 D41 -2.96920 0.00002 0.00000 0.00319 0.00319 -2.96601 D42 -0.80948 0.00002 0.00000 0.00330 0.00330 -0.80618 D43 1.20655 0.00002 0.00000 0.00340 0.00340 1.20995 D44 0.00703 -0.00002 0.00000 -0.00411 -0.00411 0.00292 D45 -2.08322 -0.00002 0.00000 -0.00428 -0.00428 -2.08750 D46 2.16918 -0.00004 0.00000 -0.00497 -0.00497 2.16421 D47 -2.15430 0.00002 0.00000 -0.00388 -0.00388 -2.15818 D48 2.03863 0.00002 0.00000 -0.00405 -0.00405 2.03458 D49 0.00785 -0.00001 0.00000 -0.00474 -0.00474 0.00311 D50 2.09851 0.00000 0.00000 -0.00417 -0.00417 2.09434 D51 0.00826 -0.00001 0.00000 -0.00434 -0.00434 0.00392 D52 -2.02252 -0.00003 0.00000 -0.00503 -0.00503 -2.02755 D53 0.59413 0.00009 0.00000 -0.00233 -0.00234 0.59180 D54 -1.60261 0.00011 0.00000 -0.00188 -0.00188 -1.60449 D55 2.62118 0.00008 0.00000 -0.00234 -0.00234 2.61884 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007403 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-6.140095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743718 1.049703 -0.279715 2 6 0 -0.662142 0.963250 -0.288208 3 1 0 1.440424 0.213406 -0.181308 4 1 0 -1.252584 0.048085 -0.196212 5 6 0 1.111043 2.248703 -1.082915 6 8 0 2.162554 2.775720 -1.408937 7 6 0 -1.163802 2.108680 -1.096889 8 8 0 -2.267923 2.502818 -1.436441 9 8 0 -0.065761 2.864693 -1.552883 10 6 0 -1.364284 1.552017 1.670349 11 6 0 -0.781083 2.817140 1.680867 12 6 0 0.613552 2.901259 1.690022 13 6 0 1.345043 1.715655 1.688004 14 6 0 0.816281 0.514258 2.394206 15 6 0 -0.703941 0.423648 2.386186 16 1 0 -2.445437 1.445279 1.483575 17 1 0 -1.391386 3.719309 1.522918 18 1 0 1.112868 3.870332 1.538502 19 1 0 2.433599 1.740480 1.515968 20 1 0 1.257776 -0.418140 1.951945 21 1 0 -1.078666 0.432388 3.448103 22 1 0 -1.027058 -0.555557 1.942932 23 1 0 1.176516 0.562623 3.460041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408541 0.000000 3 H 1.092921 2.234833 0.000000 4 H 2.235047 1.092983 2.698118 0.000000 5 C 1.489181 2.329836 2.250293 3.348984 0.000000 6 O 2.503472 3.538360 2.931553 4.535842 1.220538 7 C 2.329772 1.489173 3.348484 2.250589 2.279194 8 O 3.538296 2.503445 4.535262 2.931688 3.406900 9 O 2.360170 2.360204 3.343522 3.344008 1.408965 10 C 2.915260 2.162312 3.617582 2.399654 3.767370 11 C 3.048398 2.707085 3.896437 3.378373 3.397316 12 C 2.706486 3.049044 3.377891 3.896274 2.891800 13 C 2.162637 2.915530 2.400037 3.616452 2.831410 14 C 2.727970 3.095590 2.667084 3.347804 3.896865 15 C 3.097530 2.728608 3.351795 2.666616 4.319683 16 H 3.665567 2.559630 4.403324 2.489324 4.458802 17 H 3.864576 3.377548 4.818183 4.056175 3.900666 18 H 3.376112 3.865056 4.054398 4.818109 3.082452 19 H 2.560731 3.666435 2.489799 4.402693 2.960006 20 H 2.720133 3.257700 2.232258 3.336743 4.042766 21 H 4.195091 3.796752 4.423391 3.668647 5.350135 22 H 3.263842 2.723586 3.345469 2.234095 4.646622 23 H 3.796094 4.194107 3.667563 4.419668 4.846194 6 7 8 9 10 6 O 0.000000 7 C 3.406899 0.000000 8 O 4.438959 1.220542 0.000000 9 O 2.234731 1.408965 2.234733 0.000000 10 C 4.839219 2.829783 3.372347 3.714634 0.000000 11 C 4.267740 2.892113 3.468011 3.312264 1.393115 12 C 3.466802 3.399124 4.270412 3.313494 2.394301 13 C 3.373885 3.768872 4.841002 3.716719 2.714322 14 C 4.624993 4.318641 5.304766 4.677827 2.521067 15 C 5.305846 3.896488 4.624010 4.677847 1.490535 16 H 5.600918 2.956600 3.110690 4.110679 1.102347 17 H 4.702831 3.083717 3.317525 3.456617 2.172469 18 H 3.314726 3.902811 4.706392 3.457909 3.395328 19 H 3.114523 4.461377 5.603765 4.114426 3.805689 20 H 4.723864 4.641578 5.695938 4.981221 3.291811 21 H 6.291864 4.845013 5.436890 5.652606 2.120273 22 H 5.701408 4.044424 4.723723 4.984268 2.151718 23 H 5.438475 5.350980 6.293174 5.654395 3.261527 11 12 13 14 15 11 C 0.000000 12 C 1.397200 0.000000 13 C 2.394521 1.393104 0.000000 14 C 2.892005 2.496948 1.490526 0.000000 15 C 2.496444 2.891192 2.520928 1.522941 0.000000 16 H 2.165872 3.394100 3.805605 3.512101 2.211616 17 H 1.100602 2.171844 3.395574 3.988143 3.475513 18 H 2.171758 1.100626 2.172300 3.476122 3.987355 19 H 3.394196 2.165704 1.102346 2.211479 3.512191 20 H 3.833728 3.391466 2.151828 1.122443 2.178418 21 H 2.983072 3.471279 3.258694 2.169845 1.126127 22 H 3.391794 3.834729 3.293973 2.178544 1.122373 23 H 3.475701 2.986488 2.120849 1.126104 2.169929 16 17 18 19 20 16 H 0.000000 17 H 2.506748 0.000000 18 H 4.306441 2.508852 0.000000 19 H 4.888066 4.306544 2.506214 0.000000 20 H 4.171988 4.931592 4.310792 2.496453 0.000000 21 H 2.598727 3.822038 4.502095 4.216664 2.901870 22 H 2.495226 4.310873 4.932681 4.174953 2.288981 23 H 4.219483 4.506797 3.825872 2.597503 1.800792 21 22 23 21 H 0.000000 22 H 1.801177 0.000000 23 H 2.258971 2.899601 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 0.277556 -0.704257 -1.026684 2 6 0 0.277422 0.704284 -1.026635 3 1 0 -0.140969 -1.348913 -1.803686 4 1 0 -0.142381 1.349205 -1.802815 5 6 0 1.466877 -1.139546 -0.243295 6 8 0 1.949049 -2.219401 0.058591 7 6 0 1.466825 1.139647 -0.243425 8 8 0 1.949141 2.219557 0.058050 9 8 0 2.154859 0.000092 0.218317 10 6 0 -1.302179 1.356947 0.297935 11 6 0 -0.845284 0.697146 1.436653 12 6 0 -0.846447 -0.700053 1.435361 13 6 0 -1.304233 -1.357373 0.295580 14 6 0 -2.401807 -0.760213 -0.517070 15 6 0 -2.401945 0.762725 -0.513920 16 1 0 -1.150534 2.443738 0.192771 17 1 0 -0.348302 1.251886 2.246961 18 1 0 -0.349607 -1.256965 2.244296 19 1 0 -1.154594 -2.444325 0.189234 20 1 0 -2.351384 -1.140931 -1.571769 21 1 0 -3.375524 1.129690 -0.083055 22 1 0 -2.354873 1.148042 -1.567028 23 1 0 -3.376931 -1.129264 -0.091576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578262 0.8581745 0.6510277 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 422.5775006371 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= 12.484749 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424722 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306304 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442578 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403442 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.403796 Diff=-0.354D-03 RMSDP= 0.114D-03. It= 7 PL= 0.398D-04 DiagD=F ESCF= -1.404006 Diff=-0.210D-03 RMSDP= 0.136D-04. It= 8 PL= 0.262D-04 DiagD=F ESCF= -1.403911 Diff= 0.949D-04 RMSDP= 0.980D-05. It= 9 PL= 0.172D-04 DiagD=F ESCF= -1.403912 Diff=-0.156D-05 RMSDP= 0.159D-04. It= 10 PL= 0.659D-05 DiagD=F ESCF= -1.403915 Diff=-0.280D-05 RMSDP= 0.329D-05. It= 11 PL= 0.533D-05 DiagD=F ESCF= -1.403914 Diff= 0.110D-05 RMSDP= 0.248D-05. 3-point extrapolation. It= 12 PL= 0.396D-05 DiagD=F ESCF= -1.403914 Diff=-0.975D-07 RMSDP= 0.707D-05. It= 13 PL= 0.168D-04 DiagD=F ESCF= -1.403914 Diff=-0.348D-07 RMSDP= 0.281D-05. It= 14 PL= 0.430D-05 DiagD=F ESCF= -1.403914 Diff= 0.712D-07 RMSDP= 0.212D-05. It= 15 PL= 0.331D-05 DiagD=F ESCF= -1.403914 Diff=-0.712D-07 RMSDP= 0.671D-05. It= 16 PL= 0.306D-06 DiagD=F ESCF= -1.403914 Diff=-0.403D-06 RMSDP= 0.639D-07. It= 17 PL= 0.170D-06 DiagD=F ESCF= -1.403914 Diff= 0.309D-06 RMSDP= 0.460D-07. Energy= -0.051593905647 NIter= 18. Dipole moment= -2.304390 -0.000284 -0.759013 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017143 -0.000030628 -0.000001364 2 6 0.000017988 0.000039122 0.000070681 3 1 -0.000002433 0.000011261 0.000043326 4 1 0.000048712 0.000044763 -0.000007394 5 6 -0.000001262 -0.000002247 0.000007453 6 8 -0.000000585 -0.000006198 -0.000010675 7 6 -0.000016137 -0.000028354 -0.000021601 8 8 -0.000000156 0.000001358 -0.000000018 9 8 -0.000001812 0.000007531 0.000012393 10 6 -0.000007467 -0.000001666 -0.000035754 11 6 -0.000008674 -0.000023408 0.000034431 12 6 0.000034321 -0.000019886 -0.000007671 13 6 -0.000018828 -0.000013947 -0.000054216 14 6 0.000002587 -0.000007976 -0.000027578 15 6 -0.000034233 0.000034772 -0.000023390 16 1 -0.000010156 0.000021631 0.000046277 17 1 0.000001873 -0.000005211 -0.000040278 18 1 0.000000173 0.000001601 0.000014510 19 1 0.000004311 0.000004770 0.000010781 20 1 -0.000002701 0.000008980 -0.000007939 21 1 -0.000006950 -0.000040623 -0.000004018 22 1 0.000020640 -0.000022488 0.000008270 23 1 -0.000002070 0.000026843 -0.000006224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070681 RMS 0.000023118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000368468 RMS 0.000045507 Search for a saddle point. Step number 59 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Eigenvalues --- -0.15193 0.00168 0.00617 0.01124 0.01280 Eigenvalues --- 0.01489 0.01753 0.01980 0.02273 0.02721 Eigenvalues --- 0.03068 0.03519 0.04241 0.04311 0.05054 Eigenvalues --- 0.05439 0.05968 0.06232 0.07914 0.08489 Eigenvalues --- 0.08950 0.09732 0.10444 0.10573 0.11244 Eigenvalues --- 0.11355 0.11587 0.12218 0.13374 0.15283 Eigenvalues --- 0.17061 0.17566 0.19858 0.22473 0.28766 Eigenvalues --- 0.29483 0.30272 0.30503 0.31899 0.32936 Eigenvalues --- 0.33349 0.34048 0.35374 0.35784 0.36501 Eigenvalues --- 0.36801 0.37855 0.39386 0.40054 0.41811 Eigenvalues --- 0.42524 0.44968 0.48268 0.54205 0.63187 Eigenvalues --- 0.71396 0.74667 0.91843 1.09904 1.19175 Eigenvalues --- 1.20891 1.48292 5.145351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24221 0.02411 0.00789 0.00489 0.01376 R6 R7 R8 R9 R10 1 0.03270 0.00501 -0.01546 0.00529 -0.00291 R11 R12 R13 R14 R15 1 0.21761 0.03854 0.01513 -0.20893 -0.00776 R16 R17 R18 R19 R20 1 0.20388 0.00066 0.04232 0.00511 -0.03404 R21 R22 R23 R24 A1 1 -0.00063 -0.00648 -0.00482 -0.01140 -0.01706 A2 A3 A4 A5 A6 1 -0.02152 -0.06044 -0.03322 -0.06459 0.06948 A7 A8 A9 A10 A11 1 -0.19067 -0.02388 0.02256 0.00109 -0.02796 A12 A13 A14 A15 A16 1 0.04323 -0.01565 0.02022 -0.02808 -0.02522 A17 A18 A19 A20 A21 1 -0.01257 -0.08786 0.01722 0.07595 -0.01878 A22 A23 A24 A25 A26 1 0.06048 -0.04318 0.00365 -0.06209 -0.02279 A27 A28 A29 A30 A31 1 -0.10413 0.00842 0.08941 -0.05202 0.06880 A32 A33 A34 A35 A36 1 0.00037 0.00522 0.02967 -0.10246 0.03484 A37 A38 A39 D1 D2 1 -0.02808 0.06854 -0.12364 0.15533 0.19468 D3 D4 D5 D6 D7 1 -0.06633 -0.02698 0.05996 0.02881 -0.13271 D8 D9 D10 D11 D12 1 -0.16386 0.08129 -0.00138 -0.03224 0.01680 D13 D14 D15 D16 D17 1 0.03627 0.08531 -0.01077 -0.01836 -0.04320 D18 D19 D20 D21 D22 1 0.00163 0.04061 0.22594 0.26860 0.03591 D23 D24 D25 D26 D27 1 0.07856 -0.23205 -0.16442 -0.12020 -0.04619 D28 D29 D30 D31 D32 1 0.02143 0.06566 -0.01245 -0.02658 -0.04911 D33 D34 D35 D36 D37 1 -0.06324 -0.22886 0.00769 -0.22515 0.01140 D38 D39 D40 D41 D42 1 0.20702 0.06908 0.12357 -0.03007 -0.16802 D43 D44 D45 D46 D47 1 -0.11352 0.01155 -0.05387 -0.14068 0.11634 D48 D49 D50 D51 D52 1 0.05092 -0.03589 0.10569 0.04026 -0.04655 D53 D54 D55 1 -0.11060 -0.02432 -0.08984 RFO step: Lambda0=4.505763318D-09 Lambda=-1.40024761D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051862 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 -0.00003 0.00000 0.00002 0.00002 2.66178 R2 2.06532 -0.00001 0.00000 -0.00001 -0.00001 2.06531 R3 2.81414 0.00000 0.00000 0.00000 0.00000 2.81414 R4 2.06544 -0.00003 0.00000 -0.00002 -0.00002 2.06542 R5 2.81413 -0.00001 0.00000 0.00001 0.00001 2.81414 R6 4.22183 -0.00008 0.00000 -0.00006 -0.00006 4.22177 R7 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R8 2.66256 0.00001 0.00000 0.00000 0.00000 2.66255 R9 2.30649 0.00000 0.00000 0.00000 0.00000 2.30649 R10 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R11 2.63261 -0.00002 0.00000 0.00000 0.00000 2.63261 R12 2.81670 0.00000 0.00000 0.00002 0.00002 2.81673 R13 2.08313 0.00000 0.00000 0.00000 0.00000 2.08314 R14 2.64033 0.00002 0.00000 0.00000 0.00000 2.64033 R15 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 R16 2.63259 -0.00003 0.00000 0.00001 0.00001 2.63259 R17 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R18 2.81669 -0.00001 0.00000 0.00001 0.00001 2.81670 R19 2.08313 0.00000 0.00000 0.00001 0.00001 2.08314 R20 2.87794 0.00000 0.00000 -0.00001 -0.00001 2.87793 R21 2.12111 -0.00001 0.00000 -0.00001 -0.00001 2.12110 R22 2.12803 -0.00001 0.00000 0.00000 0.00000 2.12803 R23 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R24 2.12098 -0.00007 0.00000 -0.00004 -0.00004 2.12094 A1 2.20165 0.00000 0.00000 0.00001 0.00001 2.20166 A2 1.86749 -0.00002 0.00000 0.00001 0.00001 1.86750 A3 2.10298 0.00002 0.00000 0.00002 0.00002 2.10299 A4 2.20194 -0.00001 0.00000 -0.00014 -0.00014 2.20179 A5 1.86742 0.00003 0.00000 -0.00002 -0.00002 1.86741 A6 2.10338 -0.00003 0.00000 -0.00003 -0.00003 2.10334 A7 1.82585 -0.00017 0.00000 -0.00048 -0.00048 1.82537 A8 2.35213 0.00000 0.00000 -0.00001 -0.00001 2.35212 A9 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A10 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 A11 2.35208 0.00001 0.00000 0.00000 0.00000 2.35208 A12 1.90280 -0.00002 0.00000 0.00001 0.00001 1.90281 A13 2.02827 0.00001 0.00000 -0.00001 -0.00001 2.02826 A14 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A15 2.09253 0.00000 0.00000 0.00011 0.00011 2.09264 A16 2.09416 0.00000 0.00000 -0.00006 -0.00006 2.09410 A17 2.02927 0.00000 0.00000 -0.00005 -0.00005 2.02922 A18 2.06302 0.00000 0.00000 0.00001 0.00001 2.06303 A19 2.10734 0.00000 0.00000 -0.00002 -0.00002 2.10732 A20 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A21 2.06334 0.00000 0.00000 -0.00004 -0.00004 2.06330 A22 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A23 2.10705 0.00000 0.00000 0.00002 0.00002 2.10707 A24 2.09325 -0.00001 0.00000 -0.00008 -0.00008 2.09318 A25 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A26 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A27 1.98185 0.00001 0.00000 -0.00001 -0.00001 1.98184 A28 1.92126 -0.00002 0.00000 0.00003 0.00003 1.92129 A29 1.87584 -0.00001 0.00000 -0.00007 -0.00007 1.87577 A30 1.91892 0.00000 0.00000 0.00001 0.00001 1.91893 A31 1.90378 0.00000 0.00000 0.00002 0.00002 1.90380 A32 1.85749 0.00001 0.00000 0.00002 0.00002 1.85751 A33 1.98201 -0.00001 0.00000 -0.00001 -0.00001 1.98200 A34 1.87505 0.00000 0.00000 0.00007 0.00007 1.87512 A35 1.92117 0.00001 0.00000 -0.00004 -0.00004 1.92114 A36 1.90364 0.00004 0.00000 0.00005 0.00005 1.90369 A37 1.91916 -0.00005 0.00000 -0.00001 -0.00001 1.91915 A38 1.85812 0.00002 0.00000 -0.00007 -0.00007 1.85805 A39 1.74312 -0.00037 0.00000 0.00039 0.00039 1.74351 D1 0.00157 -0.00002 0.00000 -0.00057 -0.00057 0.00100 D2 -2.64724 -0.00002 0.00000 -0.00016 -0.00016 -2.64741 D3 2.64900 -0.00001 0.00000 -0.00050 -0.00050 2.64850 D4 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00009 D5 -3.12653 0.00000 0.00000 0.00011 0.00011 -3.12642 D6 0.00521 0.00001 0.00000 0.00006 0.00006 0.00527 D7 -0.44553 0.00001 0.00000 0.00017 0.00017 -0.44535 D8 2.68622 0.00002 0.00000 0.00012 0.00012 2.68634 D9 1.26013 -0.00010 0.00000 -0.00028 -0.00028 1.25985 D10 -2.43435 -0.00009 0.00000 -0.00073 -0.00073 -2.43508 D11 3.12597 0.00000 0.00000 0.00011 0.00011 3.12608 D12 -0.00553 0.00000 0.00000 0.00010 0.00010 -0.00543 D13 0.44370 0.00000 0.00000 0.00053 0.00053 0.44422 D14 -2.68780 0.00000 0.00000 0.00051 0.00051 -2.68728 D15 0.34839 -0.00010 0.00000 0.00068 0.00068 0.34907 D16 -0.00867 -0.00001 0.00000 0.00000 0.00000 -0.00867 D17 3.12513 0.00000 0.00000 -0.00004 -0.00004 3.12509 D18 0.00879 0.00000 0.00000 -0.00006 -0.00006 0.00873 D19 -3.12481 0.00000 0.00000 -0.00007 -0.00007 -3.12488 D20 0.58896 0.00001 0.00000 -0.00008 -0.00008 0.58888 D21 -2.72157 -0.00001 0.00000 -0.00010 -0.00010 -2.72167 D22 -2.95253 0.00001 0.00000 -0.00008 -0.00008 -2.95261 D23 0.02013 -0.00001 0.00000 -0.00011 -0.00011 0.02002 D24 -0.56503 -0.00001 0.00000 0.00070 0.00070 -0.56433 D25 1.54157 0.00003 0.00000 0.00081 0.00081 1.54238 D26 -2.72523 0.00006 0.00000 0.00076 0.00076 -2.72447 D27 2.96208 -0.00001 0.00000 0.00071 0.00071 2.96279 D28 -1.21450 0.00003 0.00000 0.00082 0.00082 -1.21368 D29 0.80189 0.00006 0.00000 0.00076 0.00076 0.80265 D30 0.00011 0.00000 0.00000 -0.00020 -0.00020 -0.00009 D31 2.97247 0.00000 0.00000 -0.00027 -0.00027 2.97220 D32 -2.97326 0.00002 0.00000 -0.00018 -0.00018 -2.97343 D33 -0.00089 0.00002 0.00000 -0.00025 -0.00025 -0.00114 D34 -0.58767 -0.00001 0.00000 -0.00012 -0.00012 -0.58778 D35 2.95308 0.00000 0.00000 0.00015 0.00015 2.95323 D36 2.72385 -0.00001 0.00000 -0.00005 -0.00005 2.72381 D37 -0.01858 0.00000 0.00000 0.00022 0.00022 -0.01836 D38 0.56042 0.00001 0.00000 0.00074 0.00074 0.56116 D39 2.72024 0.00000 0.00000 0.00077 0.00077 2.72101 D40 -1.54681 0.00000 0.00000 0.00077 0.00077 -1.54604 D41 -2.96601 0.00000 0.00000 0.00049 0.00049 -2.96552 D42 -0.80618 -0.00001 0.00000 0.00051 0.00051 -0.80567 D43 1.20995 -0.00001 0.00000 0.00052 0.00052 1.21047 D44 0.00292 0.00000 0.00000 -0.00096 -0.00096 0.00196 D45 -2.08750 -0.00002 0.00000 -0.00108 -0.00108 -2.08859 D46 2.16421 -0.00003 0.00000 -0.00103 -0.00103 2.16318 D47 -2.15818 0.00002 0.00000 -0.00100 -0.00100 -2.15918 D48 2.03458 0.00000 0.00000 -0.00112 -0.00112 2.03346 D49 0.00311 -0.00002 0.00000 -0.00106 -0.00106 0.00204 D50 2.09434 0.00000 0.00000 -0.00105 -0.00105 2.09330 D51 0.00392 -0.00002 0.00000 -0.00117 -0.00117 0.00275 D52 -2.02755 -0.00003 0.00000 -0.00111 -0.00111 -2.02866 D53 0.59180 0.00004 0.00000 -0.00050 -0.00050 0.59129 D54 -1.60449 0.00009 0.00000 -0.00046 -0.00046 -1.60495 D55 2.61884 0.00006 0.00000 -0.00047 -0.00047 2.61837 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-6.776144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743496 1.049543 -0.279647 2 6 0 -0.662399 0.963505 -0.288215 3 1 0 1.439950 0.213059 -0.181091 4 1 0 -1.252974 0.048396 -0.196627 5 6 0 1.111232 2.248384 -1.082895 6 8 0 2.162928 2.775005 -1.408960 7 6 0 -1.163658 2.109121 -1.096886 8 8 0 -2.267643 2.503664 -1.436405 9 8 0 -0.065359 2.864749 -1.552901 10 6 0 -1.364346 1.551867 1.670601 11 6 0 -0.781240 2.817036 1.681012 12 6 0 0.613391 2.901285 1.689770 13 6 0 1.344943 1.715715 1.687729 14 6 0 0.816416 0.514496 2.394421 15 6 0 -0.703769 0.423382 2.386067 16 1 0 -2.445565 1.445119 1.484206 17 1 0 -1.391673 3.719150 1.523258 18 1 0 1.112583 3.870364 1.537899 19 1 0 2.433475 1.740588 1.515528 20 1 0 1.258338 -0.417991 1.952785 21 1 0 -1.078746 0.431387 3.447896 22 1 0 -1.026456 -0.555690 1.942254 23 1 0 1.176383 0.563614 3.460310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408552 0.000000 3 H 1.092917 2.234842 0.000000 4 H 2.234968 1.092973 2.697998 0.000000 5 C 1.489179 2.329849 2.250301 3.348863 0.000000 6 O 2.503468 3.538372 2.931540 4.535695 1.220538 7 C 2.329769 1.489176 3.348509 2.250562 2.279191 8 O 3.538293 2.503445 4.535299 2.931714 3.406894 9 O 2.360168 2.360216 3.343543 3.343913 1.408963 10 C 2.915269 2.162373 3.617353 2.399868 3.767673 11 C 3.048448 2.706946 3.896384 3.378377 3.397646 12 C 2.706377 3.048779 3.377851 3.896252 2.891677 13 C 2.162428 2.915407 2.399894 3.616618 2.831027 14 C 2.728046 3.095972 2.667006 3.348605 3.896795 15 C 3.097206 2.728595 3.351129 2.666936 4.319555 16 H 3.665756 2.559904 4.403227 2.489640 4.459377 17 H 3.864740 3.377403 4.818254 4.056066 3.901246 18 H 3.375905 3.864594 4.054378 4.817871 3.082107 19 H 2.560513 3.666304 2.489770 4.402828 2.959389 20 H 2.720749 3.258810 2.232629 3.338290 4.043087 21 H 4.194909 3.796712 4.422787 3.668731 5.350285 22 H 3.262875 2.723139 3.344059 2.234064 4.645866 23 H 3.796156 4.194339 3.667719 4.420454 4.845968 6 7 8 9 10 6 O 0.000000 7 C 3.406900 0.000000 8 O 4.438957 1.220541 0.000000 9 O 2.234734 1.408966 2.234728 0.000000 10 C 4.839568 2.830157 3.372736 3.715103 0.000000 11 C 4.268233 2.892076 3.467836 3.312545 1.393117 12 C 3.466862 3.398658 4.269827 3.313148 2.394313 13 C 3.373525 3.768545 4.840646 3.716304 2.714293 14 C 4.624792 4.318883 5.305039 4.677881 2.521066 15 C 5.305687 3.896688 4.624345 4.677960 1.490548 16 H 5.601536 2.957401 3.111614 4.111538 1.102349 17 H 4.703669 3.083722 3.317278 3.457147 2.172457 18 H 3.314667 3.901967 4.705346 3.457145 3.395322 19 H 3.113814 4.460929 5.603276 4.113777 3.805668 20 H 4.723858 4.642505 5.696948 4.981806 3.292178 21 H 6.292062 4.845312 5.437298 5.652979 2.120335 22 H 5.700556 4.044307 4.723932 4.983896 2.151688 23 H 5.438135 5.350928 6.293086 5.654152 3.261136 11 12 13 14 15 11 C 0.000000 12 C 1.397200 0.000000 13 C 2.394495 1.393108 0.000000 14 C 2.891911 2.496901 1.490531 0.000000 15 C 2.496535 2.891322 2.520917 1.522936 0.000000 16 H 2.165841 3.394095 3.805600 3.512132 2.211595 17 H 1.100602 2.171845 3.395566 3.988031 3.475592 18 H 2.171760 1.100624 2.172315 3.476089 3.987507 19 H 3.394189 2.165706 1.102349 2.211478 3.512147 20 H 3.833946 3.391567 2.151850 1.122439 2.178418 21 H 2.983574 3.471992 3.259135 2.169875 1.126123 22 H 3.391705 3.834517 3.293570 2.178516 1.122354 23 H 3.475068 2.986047 2.120800 1.126104 2.169940 16 17 18 19 20 16 H 0.000000 17 H 2.506676 0.000000 18 H 4.306403 2.508860 0.000000 19 H 4.888079 4.306568 2.506233 0.000000 20 H 4.172486 4.931834 4.310843 2.496318 0.000000 21 H 2.598447 3.822504 4.502952 4.217079 2.901510 22 H 2.495379 4.310823 4.932438 4.174460 2.288964 23 H 4.219069 4.506050 3.825484 2.597639 1.800805 21 22 23 21 H 0.000000 22 H 1.801115 0.000000 23 H 2.259037 2.899973 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 0.277486 -0.704256 -1.026590 2 6 0 0.277418 0.704296 -1.026628 3 1 0 -0.141191 -1.348943 -1.803479 4 1 0 -0.142080 1.349055 -1.803093 5 6 0 1.466856 -1.139562 -0.243286 6 8 0 1.949047 -2.219427 0.058534 7 6 0 1.466846 1.139630 -0.243436 8 8 0 1.949168 2.219529 0.058063 9 8 0 2.154893 0.000065 0.218267 10 6 0 -1.302617 1.357024 0.297492 11 6 0 -0.845497 0.697727 1.436414 12 6 0 -0.846083 -0.699473 1.435532 13 6 0 -1.303794 -1.357269 0.295991 14 6 0 -2.401848 -0.760738 -0.516481 15 6 0 -2.402042 0.762196 -0.514406 16 1 0 -1.151452 2.443862 0.192119 17 1 0 -0.348756 1.252912 2.246563 18 1 0 -0.348829 -1.255947 2.244511 19 1 0 -1.153861 -2.444215 0.189968 20 1 0 -2.352031 -1.142208 -1.570933 21 1 0 -3.375842 1.129483 -0.084327 22 1 0 -2.354483 1.146753 -1.567750 23 1 0 -3.376681 -1.129546 -0.090112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578542 0.8581712 0.6510202 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 422.5781260926 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= 12.484548 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424745 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306296 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442571 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403440 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403796 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.393D-04 DiagD=F ESCF= -1.404009 Diff=-0.213D-03 RMSDP= 0.142D-04. It= 8 PL= 0.270D-04 DiagD=F ESCF= -1.403913 Diff= 0.956D-04 RMSDP= 0.103D-04. It= 9 PL= 0.179D-04 DiagD=F ESCF= -1.403915 Diff=-0.172D-05 RMSDP= 0.171D-04. It= 10 PL= 0.670D-05 DiagD=F ESCF= -1.403918 Diff=-0.320D-05 RMSDP= 0.340D-05. It= 11 PL= 0.548D-05 DiagD=F ESCF= -1.403917 Diff= 0.130D-05 RMSDP= 0.256D-05. 3-point extrapolation. It= 12 PL= 0.408D-05 DiagD=F ESCF= -1.403917 Diff=-0.104D-06 RMSDP= 0.727D-05. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.403917 Diff=-0.375D-07 RMSDP= 0.291D-05. It= 14 PL= 0.443D-05 DiagD=F ESCF= -1.403917 Diff= 0.766D-07 RMSDP= 0.219D-05. It= 15 PL= 0.342D-05 DiagD=F ESCF= -1.403917 Diff=-0.759D-07 RMSDP= 0.692D-05. It= 16 PL= 0.326D-06 DiagD=F ESCF= -1.403917 Diff=-0.429D-06 RMSDP= 0.617D-07. It= 17 PL= 0.171D-06 DiagD=F ESCF= -1.403917 Diff= 0.328D-06 RMSDP= 0.446D-07. Energy= -0.051594015180 NIter= 18. Dipole moment= -2.304522 -0.000216 -0.758933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002267 -0.000014448 0.000021008 2 6 0.000005210 0.000033947 0.000073861 3 1 -0.000003307 0.000004020 0.000034614 4 1 0.000034672 0.000044616 0.000006159 5 6 -0.000003006 -0.000005234 0.000000604 6 8 0.000000559 -0.000003830 -0.000009204 7 6 -0.000019313 -0.000030139 -0.000016785 8 8 -0.000001678 0.000001905 -0.000002209 9 8 -0.000000643 0.000007466 0.000015190 10 6 -0.000001918 -0.000020633 -0.000050787 11 6 0.000011958 -0.000012723 0.000035150 12 6 0.000003376 -0.000005234 -0.000008243 13 6 -0.000001910 -0.000030555 -0.000059293 14 6 0.000003281 -0.000003851 -0.000026667 15 6 -0.000036108 0.000049599 -0.000026124 16 1 -0.000007349 0.000017262 0.000037690 17 1 0.000001548 -0.000004303 -0.000039882 18 1 0.000001286 0.000002620 0.000020320 19 1 0.000005482 0.000005847 0.000010707 20 1 -0.000003876 0.000009631 -0.000010348 21 1 -0.000003269 -0.000032990 -0.000002505 22 1 0.000015345 -0.000035418 0.000000516 23 1 -0.000002607 0.000022446 -0.000003771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073861 RMS 0.000022636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000440248 RMS 0.000052262 Search for a saddle point. Step number 60 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Eigenvalues --- -0.14636 0.00144 0.00660 0.01132 0.01351 Eigenvalues --- 0.01441 0.01736 0.02109 0.02258 0.02770 Eigenvalues --- 0.03050 0.03527 0.04235 0.04320 0.05046 Eigenvalues --- 0.05389 0.05958 0.06232 0.07913 0.08427 Eigenvalues --- 0.08888 0.09726 0.10453 0.10560 0.11230 Eigenvalues --- 0.11335 0.11577 0.12210 0.13322 0.15305 Eigenvalues --- 0.17058 0.17565 0.19801 0.22463 0.28745 Eigenvalues --- 0.29483 0.30218 0.30495 0.31898 0.32936 Eigenvalues --- 0.33353 0.33989 0.35374 0.35779 0.36483 Eigenvalues --- 0.36788 0.37763 0.39419 0.40056 0.41852 Eigenvalues --- 0.42519 0.44965 0.48270 0.54211 0.63223 Eigenvalues --- 0.71361 0.74590 0.91790 1.09499 1.19174 Eigenvalues --- 1.20868 1.47715 5.063391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24255 0.02355 0.00662 0.00724 0.01645 R6 R7 R8 R9 R10 1 0.08493 0.00508 -0.01564 0.00529 -0.00432 R11 R12 R13 R14 R15 1 0.21540 0.03582 0.01516 -0.20734 -0.00774 R16 R17 R18 R19 R20 1 0.20232 0.00093 0.04148 0.00529 -0.03504 R21 R22 R23 R24 A1 1 -0.00047 -0.00505 -0.00479 -0.00752 -0.01607 A2 A3 A4 A5 A6 1 -0.01891 -0.06228 -0.03126 -0.06840 0.05826 A7 A8 A9 A10 A11 1 -0.21587 -0.02347 0.02232 0.00095 -0.03013 A12 A13 A14 A15 A16 1 0.04553 -0.01576 0.01945 -0.02328 -0.02610 A17 A18 A19 A20 A21 1 -0.01411 -0.08682 0.01836 0.07459 -0.01689 A22 A23 A24 A25 A26 1 0.05727 -0.04401 0.00738 -0.06566 -0.02909 A27 A28 A29 A30 A31 1 -0.10487 0.01321 0.09135 -0.05034 0.06883 A32 A33 A34 A35 A36 1 -0.00795 0.00947 0.03563 -0.09650 0.03314 A37 A38 A39 D1 D2 1 -0.03745 0.06308 -0.12108 0.12380 0.19364 D3 D4 D5 D6 D7 1 -0.09477 -0.02492 0.04809 0.02222 -0.14084 D8 D9 D10 D11 D12 1 -0.16671 0.05394 -0.06045 -0.02741 0.01990 D13 D14 D15 D16 D17 1 0.06524 0.11255 0.03988 -0.00984 -0.03049 D18 D19 D20 D21 D22 1 -0.00560 0.03202 0.21278 0.26080 0.02919 D23 D24 D25 D26 D27 1 0.07721 -0.20845 -0.13616 -0.09200 -0.02889 D28 D29 D30 D31 D32 1 0.04340 0.08756 -0.01954 -0.04807 -0.06180 D33 D34 D35 D36 D37 1 -0.09033 -0.21352 0.04175 -0.19511 0.06016 D38 D39 D40 D41 D42 1 0.20359 0.07099 0.11920 -0.05106 -0.18366 D43 D44 D45 D46 D47 1 -0.13545 -0.00306 -0.07762 -0.15156 0.09471 D48 D49 D50 D51 D52 1 0.02015 -0.05380 0.09309 0.01853 -0.05541 D53 D54 D55 1 -0.13798 -0.05472 -0.11018 RFO step: Lambda0=3.546779705D-08 Lambda=-2.97347680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109307 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66178 -0.00001 0.00000 -0.00002 -0.00002 2.66175 R2 2.06531 0.00000 0.00000 -0.00002 -0.00002 2.06529 R3 2.81414 0.00000 0.00000 -0.00005 -0.00005 2.81409 R4 2.06542 -0.00003 0.00000 -0.00003 -0.00003 2.06539 R5 2.81414 -0.00002 0.00000 0.00005 0.00005 2.81419 R6 4.22177 -0.00011 0.00000 -0.00097 -0.00097 4.22080 R7 2.30648 0.00000 0.00000 0.00000 0.00000 2.30649 R8 2.66255 0.00001 0.00000 0.00001 0.00001 2.66257 R9 2.30649 0.00000 0.00000 0.00000 0.00000 2.30649 R10 2.66256 0.00000 0.00000 -0.00002 -0.00002 2.66254 R11 2.63261 -0.00001 0.00000 -0.00005 -0.00005 2.63255 R12 2.81673 0.00000 0.00000 -0.00001 -0.00001 2.81672 R13 2.08314 0.00000 0.00000 0.00001 0.00001 2.08314 R14 2.64033 0.00000 0.00000 0.00005 0.00005 2.64038 R15 2.07984 0.00000 0.00000 0.00002 0.00002 2.07985 R16 2.63259 -0.00001 0.00000 -0.00006 -0.00006 2.63253 R17 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R18 2.81670 -0.00001 0.00000 -0.00003 -0.00003 2.81667 R19 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R20 2.87793 0.00000 0.00000 0.00001 0.00001 2.87795 R21 2.12110 -0.00001 0.00000 -0.00001 -0.00001 2.12109 R22 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R23 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R24 2.12094 -0.00006 0.00000 0.00005 0.00005 2.12099 A1 2.20166 0.00000 0.00000 0.00000 0.00000 2.20166 A2 1.86750 -0.00002 0.00000 0.00003 0.00003 1.86753 A3 2.10299 0.00002 0.00000 0.00015 0.00015 2.10314 A4 2.20179 0.00000 0.00000 0.00003 0.00003 2.20183 A5 1.86741 0.00003 0.00000 -0.00003 -0.00003 1.86738 A6 2.10334 -0.00003 0.00000 -0.00031 -0.00031 2.10303 A7 1.82537 -0.00022 0.00000 -0.00082 -0.00082 1.82455 A8 2.35212 0.00000 0.00000 0.00003 0.00003 2.35216 A9 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A10 2.02828 0.00000 0.00000 -0.00003 -0.00003 2.02825 A11 2.35208 0.00001 0.00000 0.00000 0.00000 2.35207 A12 1.90281 -0.00002 0.00000 0.00000 0.00000 1.90281 A13 2.02826 0.00001 0.00000 0.00000 0.00000 2.02827 A14 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A15 2.09264 0.00000 0.00000 0.00025 0.00025 2.09289 A16 2.09410 0.00000 0.00000 -0.00009 -0.00009 2.09401 A17 2.02922 0.00000 0.00000 -0.00008 -0.00008 2.02914 A18 2.06303 0.00001 0.00000 0.00012 0.00012 2.06316 A19 2.10732 0.00000 0.00000 -0.00009 -0.00009 2.10723 A20 2.10028 0.00000 0.00000 -0.00008 -0.00008 2.10020 A21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 A22 2.10012 0.00000 0.00000 -0.00006 -0.00006 2.10006 A23 2.10707 0.00000 0.00000 0.00003 0.00003 2.10711 A24 2.09318 -0.00001 0.00000 -0.00010 -0.00010 2.09307 A25 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A26 2.02906 0.00000 0.00000 0.00000 0.00000 2.02906 A27 1.98184 0.00002 0.00000 0.00007 0.00007 1.98191 A28 1.92129 -0.00002 0.00000 0.00002 0.00002 1.92131 A29 1.87577 0.00000 0.00000 -0.00014 -0.00014 1.87563 A30 1.91893 0.00000 0.00000 0.00001 0.00001 1.91894 A31 1.90380 0.00000 0.00000 0.00002 0.00002 1.90382 A32 1.85751 0.00001 0.00000 0.00001 0.00001 1.85752 A33 1.98200 -0.00001 0.00000 0.00004 0.00004 1.98204 A34 1.87512 0.00001 0.00000 0.00020 0.00020 1.87532 A35 1.92114 0.00000 0.00000 0.00007 0.00007 1.92121 A36 1.90369 0.00003 0.00000 0.00006 0.00006 1.90375 A37 1.91915 -0.00005 0.00000 -0.00019 -0.00019 1.91896 A38 1.85805 0.00002 0.00000 -0.00019 -0.00019 1.85786 A39 1.74351 -0.00044 0.00000 0.00066 0.00066 1.74417 D1 0.00100 -0.00002 0.00000 -0.00137 -0.00137 -0.00037 D2 -2.64741 -0.00002 0.00000 -0.00063 -0.00063 -2.64804 D3 2.64850 -0.00001 0.00000 -0.00094 -0.00094 2.64756 D4 0.00009 -0.00001 0.00000 -0.00021 -0.00021 -0.00012 D5 -3.12642 0.00001 0.00000 0.00006 0.00006 -3.12636 D6 0.00527 0.00001 0.00000 0.00018 0.00018 0.00546 D7 -0.44535 0.00001 0.00000 0.00041 0.00041 -0.44495 D8 2.68634 0.00001 0.00000 0.00053 0.00053 2.68687 D9 1.25985 -0.00010 0.00000 -0.00125 -0.00125 1.25860 D10 -2.43508 -0.00008 0.00000 -0.00199 -0.00199 -2.43707 D11 3.12608 0.00000 0.00000 0.00024 0.00024 3.12632 D12 -0.00543 0.00000 0.00000 0.00017 0.00017 -0.00526 D13 0.44422 0.00000 0.00000 0.00082 0.00082 0.44504 D14 -2.68728 0.00000 0.00000 0.00074 0.00074 -2.68654 D15 0.34907 -0.00013 0.00000 0.00228 0.00228 0.35136 D16 -0.00867 -0.00001 0.00000 -0.00007 -0.00007 -0.00875 D17 3.12509 0.00000 0.00000 0.00002 0.00002 3.12511 D18 0.00873 0.00000 0.00000 -0.00006 -0.00006 0.00868 D19 -3.12488 0.00000 0.00000 -0.00011 -0.00011 -3.12499 D20 0.58888 0.00001 0.00000 -0.00059 -0.00059 0.58829 D21 -2.72167 -0.00001 0.00000 -0.00093 -0.00093 -2.72260 D22 -2.95261 0.00001 0.00000 -0.00038 -0.00038 -2.95299 D23 0.02002 -0.00001 0.00000 -0.00072 -0.00072 0.01930 D24 -0.56433 -0.00002 0.00000 0.00166 0.00166 -0.56267 D25 1.54238 0.00002 0.00000 0.00189 0.00189 1.54428 D26 -2.72447 0.00006 0.00000 0.00181 0.00181 -2.72266 D27 2.96279 -0.00001 0.00000 0.00146 0.00146 2.96425 D28 -1.21368 0.00002 0.00000 0.00169 0.00169 -1.21199 D29 0.80265 0.00006 0.00000 0.00162 0.00162 0.80427 D30 -0.00009 0.00001 0.00000 -0.00028 -0.00028 -0.00037 D31 2.97220 0.00001 0.00000 -0.00042 -0.00042 2.97178 D32 -2.97343 0.00003 0.00000 0.00006 0.00006 -2.97337 D33 -0.00114 0.00002 0.00000 -0.00008 -0.00008 -0.00122 D34 -0.58778 -0.00001 0.00000 0.00013 0.00013 -0.58765 D35 2.95323 0.00000 0.00000 0.00035 0.00035 2.95358 D36 2.72381 -0.00001 0.00000 0.00028 0.00028 2.72409 D37 -0.01836 0.00000 0.00000 0.00050 0.00050 -0.01786 D38 0.56116 0.00000 0.00000 0.00096 0.00096 0.56212 D39 2.72101 0.00000 0.00000 0.00105 0.00105 2.72206 D40 -1.54604 0.00000 0.00000 0.00099 0.00099 -1.54504 D41 -2.96552 -0.00001 0.00000 0.00075 0.00075 -2.96477 D42 -0.80567 -0.00001 0.00000 0.00084 0.00084 -0.80483 D43 1.21047 -0.00001 0.00000 0.00079 0.00079 1.21125 D44 0.00196 0.00001 0.00000 -0.00172 -0.00172 0.00024 D45 -2.08859 -0.00002 0.00000 -0.00204 -0.00204 -2.09062 D46 2.16318 -0.00004 0.00000 -0.00173 -0.00173 2.16145 D47 -2.15918 0.00002 0.00000 -0.00181 -0.00181 -2.16099 D48 2.03346 0.00000 0.00000 -0.00213 -0.00213 2.03133 D49 0.00204 -0.00002 0.00000 -0.00183 -0.00183 0.00022 D50 2.09330 0.00001 0.00000 -0.00184 -0.00184 2.09146 D51 0.00275 -0.00001 0.00000 -0.00216 -0.00216 0.00060 D52 -2.02866 -0.00003 0.00000 -0.00186 -0.00186 -2.03052 D53 0.59129 0.00002 0.00000 -0.00147 -0.00147 0.58982 D54 -1.60495 0.00007 0.00000 -0.00144 -0.00144 -1.60639 D55 2.61837 0.00004 0.00000 -0.00131 -0.00131 2.61706 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004343 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-1.309411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742902 1.049177 -0.279505 2 6 0 -0.663040 0.964120 -0.288102 3 1 0 1.438758 0.212288 -0.180284 4 1 0 -1.254267 0.049398 -0.197077 5 6 0 1.111550 2.247474 -1.083095 6 8 0 2.163630 2.773229 -1.409326 7 6 0 -1.163445 2.110031 -1.096933 8 8 0 -2.267142 2.505449 -1.436366 9 8 0 -0.064581 2.864683 -1.553166 10 6 0 -1.364443 1.551591 1.671107 11 6 0 -0.781531 2.816820 1.681267 12 6 0 0.613106 2.901443 1.689536 13 6 0 1.344956 1.716095 1.687627 14 6 0 0.816783 0.515003 2.394771 15 6 0 -0.703341 0.422829 2.385643 16 1 0 -2.445786 1.444805 1.485440 17 1 0 -1.392187 3.718768 1.523363 18 1 0 1.111937 3.870614 1.537055 19 1 0 2.433478 1.741207 1.515390 20 1 0 1.259608 -0.417491 1.954070 21 1 0 -1.078836 0.429089 3.447294 22 1 0 -1.024951 -0.556060 1.940581 23 1 0 1.176145 0.565185 3.460820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408539 0.000000 3 H 1.092906 2.234823 0.000000 4 H 2.234958 1.092955 2.697999 0.000000 5 C 1.489151 2.329846 2.250358 3.348679 0.000000 6 O 2.503461 3.538373 2.931621 4.535507 1.220540 7 C 2.329755 1.489203 3.348602 2.250378 2.279185 8 O 3.538279 2.503467 4.535419 2.931542 3.406892 9 O 2.360148 2.360229 3.343655 3.343674 1.408971 10 C 2.915170 2.162311 3.616534 2.399758 3.768345 11 C 3.048456 2.706464 3.895977 3.377911 3.398471 12 C 2.706448 3.048413 3.377792 3.896223 2.891990 13 C 2.162604 2.915651 2.399859 3.617450 2.830855 14 C 2.728105 3.096674 2.666345 3.350181 3.896652 15 C 3.096280 2.728284 3.349164 2.667099 4.319178 16 H 3.665964 2.560213 4.402661 2.489527 4.460526 17 H 3.864667 3.376558 4.817890 4.055023 3.902183 18 H 3.375883 3.863864 4.054554 4.817450 3.082170 19 H 2.560976 3.666725 2.490456 4.403887 2.959041 20 H 2.721573 3.260791 2.232528 3.341405 4.043306 21 H 4.194314 3.796356 4.420928 3.668294 5.350583 22 H 3.260502 2.721939 3.340403 2.233551 4.644034 23 H 3.796312 4.194779 3.667580 4.421895 4.845764 6 7 8 9 10 6 O 0.000000 7 C 3.406882 0.000000 8 O 4.438939 1.220540 0.000000 9 O 2.234721 1.408953 2.234718 0.000000 10 C 4.840328 2.830955 3.373589 3.716152 0.000000 11 C 4.269384 2.892024 3.467510 3.313286 1.393088 12 C 3.467493 3.398069 4.268946 3.312963 2.394398 13 C 3.373260 3.768426 4.840420 3.716018 2.714439 14 C 4.624364 4.319423 5.305665 4.678034 2.521102 15 C 5.305252 3.897010 4.624990 4.678128 1.490544 16 H 5.602776 2.958983 3.113492 4.113310 1.102351 17 H 4.705162 3.083230 3.316276 3.457894 2.172384 18 H 3.315339 3.900629 4.703518 3.456234 3.395335 19 H 3.113175 4.460730 5.602924 4.113214 3.805838 20 H 4.723387 4.644154 5.698824 4.982654 3.292870 21 H 6.292483 4.845898 5.438150 5.653797 2.120477 22 H 5.698517 4.043973 4.724368 4.982977 2.151758 23 H 5.437731 5.351014 6.293114 5.653950 3.260469 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394490 1.393075 0.000000 14 C 2.891722 2.496786 1.490517 0.000000 15 C 2.496688 2.891561 2.520968 1.522943 0.000000 16 H 2.165761 3.394153 3.805812 3.512232 2.211542 17 H 1.100611 2.171827 3.395531 3.987858 3.475809 18 H 2.171751 1.100625 2.172308 3.476049 3.987801 19 H 3.394221 2.165693 1.102350 2.211467 3.512134 20 H 3.834245 3.391646 2.151851 1.122433 2.178431 21 H 2.984711 3.473459 3.259996 2.169921 1.126116 22 H 3.391580 3.834134 3.292891 2.178405 1.122380 23 H 3.474070 2.985392 2.120685 1.126108 2.169963 16 17 18 19 20 16 H 0.000000 17 H 2.506475 0.000000 18 H 4.306345 2.508761 0.000000 19 H 4.888350 4.306567 2.506255 0.000000 20 H 4.173453 4.932155 4.310864 2.496074 0.000000 21 H 2.597904 3.823831 4.504730 4.217849 2.900816 22 H 2.495874 4.310810 4.931994 4.173601 2.288797 23 H 4.218323 4.505014 3.825030 2.597809 1.800809 21 22 23 21 H 0.000000 22 H 1.801001 0.000000 23 H 2.259125 2.900541 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 -0.277281 0.704182 -1.026359 2 6 0 -0.277496 -0.704357 -1.026432 3 1 0 0.142086 1.348800 -1.802918 4 1 0 0.141358 -1.349199 -1.803150 5 6 0 -1.466764 1.139749 -0.243427 6 8 0 -1.948857 2.219705 0.058233 7 6 0 -1.467118 -1.139436 -0.243341 8 8 0 -1.949592 -2.219234 0.058277 9 8 0 -2.155071 0.000270 0.218113 10 6 0 1.303328 -1.357344 0.296515 11 6 0 0.845920 -0.699030 1.435855 12 6 0 0.845800 0.698196 1.436060 13 6 0 1.303478 1.357094 0.297183 14 6 0 2.401940 0.761555 -0.515440 15 6 0 2.401940 -0.761388 -0.515649 16 1 0 1.152935 -2.444247 0.190672 17 1 0 0.349160 -1.255024 2.245450 18 1 0 0.347912 1.253737 2.245293 19 1 0 1.153333 2.444103 0.192091 20 1 0 2.352954 1.144626 -1.569344 21 1 0 3.376262 -1.129505 -0.087485 22 1 0 2.353183 -1.144171 -1.569611 23 1 0 3.376489 1.129620 -0.087768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578734 0.8581159 0.6509755 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 422.5738606412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.387295 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.078836 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.062738 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.038326 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251491 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352520 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505594 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402636 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403560 Diff=-0.924D-03 RMSDP= 0.242D-03. It= 10 PL= 0.809D-04 DiagD=F ESCF= -1.404305 Diff=-0.745D-03 RMSDP= 0.252D-04. It= 11 PL= 0.480D-04 DiagD=F ESCF= -1.403911 Diff= 0.394D-03 RMSDP= 0.173D-04. It= 12 PL= 0.299D-04 DiagD=F ESCF= -1.403916 Diff=-0.498D-05 RMSDP= 0.311D-04. It= 13 PL= 0.809D-05 DiagD=F ESCF= -1.403926 Diff=-0.101D-04 RMSDP= 0.456D-05. It= 14 PL= 0.734D-05 DiagD=F ESCF= -1.403921 Diff= 0.537D-05 RMSDP= 0.304D-05. It= 15 PL= 0.507D-05 DiagD=F ESCF= -1.403921 Diff=-0.144D-06 RMSDP= 0.613D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403921 Diff=-0.372D-06 RMSDP= 0.773D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403921 Diff= 0.209D-06 RMSDP= 0.492D-06. It= 18 PL= 0.779D-06 DiagD=F ESCF= -1.403921 Diff=-0.379D-08 RMSDP= 0.114D-05. It= 19 PL= 0.217D-06 DiagD=F ESCF= -1.403921 Diff=-0.125D-07 RMSDP= 0.104D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= -1.403921 Diff= 0.780D-08 RMSDP= 0.590D-07. Energy= -0.051594166899 NIter= 21. Dipole moment= 2.304518 -0.000409 -0.758986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010084 -0.000022938 0.000008714 2 6 0.000019567 0.000018243 0.000010687 3 1 0.000001458 0.000002844 0.000023737 4 1 0.000027360 0.000026046 0.000030477 5 6 0.000002868 0.000012491 0.000013360 6 8 0.000000442 -0.000009470 -0.000010486 7 6 -0.000022659 -0.000013564 -0.000001022 8 8 0.000000578 -0.000002664 -0.000005395 9 8 -0.000000476 0.000007100 0.000009215 10 6 0.000007952 -0.000013569 -0.000031767 11 6 0.000006432 -0.000008950 0.000022271 12 6 0.000000882 -0.000008948 -0.000020732 13 6 -0.000009438 -0.000010005 -0.000023935 14 6 0.000004431 -0.000003021 -0.000013336 15 6 -0.000019411 0.000027536 -0.000016220 16 1 -0.000004557 0.000009646 0.000024638 17 1 0.000001548 -0.000002818 -0.000023701 18 1 0.000002911 0.000002834 0.000028786 19 1 -0.000000062 0.000000781 -0.000007612 20 1 -0.000007405 0.000007210 -0.000011364 21 1 0.000001031 -0.000013245 -0.000001546 22 1 0.000001453 -0.000021403 -0.000005377 23 1 -0.000004824 0.000015863 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031767 RMS 0.000014246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000254776 RMS 0.000030901 Search for a saddle point. Step number 61 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 26 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Eigenvalues --- -0.13639 0.00138 0.00643 0.01148 0.01261 Eigenvalues --- 0.01393 0.01686 0.02123 0.02515 0.02841 Eigenvalues --- 0.03030 0.03528 0.04247 0.04322 0.05038 Eigenvalues --- 0.05329 0.05959 0.06235 0.07912 0.08319 Eigenvalues --- 0.08858 0.09715 0.10459 0.10551 0.11208 Eigenvalues --- 0.11319 0.11570 0.12193 0.13256 0.15326 Eigenvalues --- 0.17057 0.17567 0.19760 0.22449 0.28706 Eigenvalues --- 0.29483 0.30148 0.30489 0.31896 0.32930 Eigenvalues --- 0.33353 0.33900 0.35376 0.35773 0.36462 Eigenvalues --- 0.36776 0.37677 0.39443 0.40051 0.41888 Eigenvalues --- 0.42513 0.44963 0.48259 0.54217 0.63266 Eigenvalues --- 0.71317 0.74506 0.91732 1.09034 1.19174 Eigenvalues --- 1.20843 1.47074 4.978711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24216 0.02224 0.00350 0.00993 0.01980 R6 R7 R8 R9 R10 1 0.07165 0.00509 -0.01538 0.00518 -0.00643 R11 R12 R13 R14 R15 1 0.21343 0.03362 0.01559 -0.20377 -0.00787 R16 R17 R18 R19 R20 1 0.19815 0.00131 0.04039 0.00516 -0.03468 R21 R22 R23 R24 A1 1 0.00019 -0.00404 -0.00508 -0.00485 -0.01211 A2 A3 A4 A5 A6 1 -0.01545 -0.06297 -0.04112 -0.07292 0.05544 A7 A8 A9 A10 A11 1 -0.22258 -0.02233 0.02200 0.00016 -0.03292 A12 A13 A14 A15 A16 1 0.04788 -0.01527 0.01838 -0.02184 -0.02825 A17 A18 A19 A20 A21 1 -0.01538 -0.08743 0.01937 0.07363 -0.01413 A22 A23 A24 A25 A26 1 0.05299 -0.04546 0.01571 -0.06741 -0.03526 A27 A28 A29 A30 A31 1 -0.10565 0.01487 0.09789 -0.04537 0.06752 A32 A33 A34 A35 A36 1 -0.01984 0.01282 0.04131 -0.09452 0.03003 A37 A38 A39 D1 D2 1 -0.04605 0.06393 -0.11314 0.08575 0.19135 D3 D4 D5 D6 D7 1 -0.11938 -0.01378 0.04205 0.01898 -0.13290 D8 D9 D10 D11 D12 1 -0.15596 0.05946 -0.09588 -0.03722 0.00429 D13 D14 D15 D16 D17 1 0.09112 0.13263 0.04750 -0.01641 -0.03483 D18 D19 D20 D21 D22 1 0.00794 0.04099 0.21258 0.25666 0.02291 D23 D24 D25 D26 D27 1 0.06699 -0.20563 -0.13119 -0.08185 -0.01997 D28 D29 D30 D31 D32 1 0.05446 0.10381 -0.03519 -0.08340 -0.07370 D33 D34 D35 D36 D37 1 -0.12191 -0.18656 0.06877 -0.14811 0.10722 D38 D39 D40 D41 D42 1 0.18062 0.05523 0.09382 -0.07326 -0.19866 D43 D44 D45 D46 D47 1 -0.16006 0.00544 -0.07634 -0.14462 0.09781 D48 D49 D50 D51 D52 1 0.01603 -0.05225 0.10847 0.02669 -0.04160 D53 D54 D55 1 -0.14422 -0.06055 -0.10823 RFO step: Lambda0=7.550635492D-09 Lambda=-6.44345222D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016566 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66175 -0.00002 0.00000 0.00000 0.00000 2.66175 R2 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R3 2.81409 0.00000 0.00000 0.00000 0.00000 2.81408 R4 2.06539 -0.00002 0.00000 0.00002 0.00002 2.06540 R5 2.81419 -0.00001 0.00000 0.00001 0.00001 2.81419 R6 4.22080 -0.00007 0.00000 -0.00132 -0.00132 4.21948 R7 2.30649 0.00000 0.00000 0.00000 0.00000 2.30648 R8 2.66257 0.00001 0.00000 0.00000 0.00000 2.66257 R9 2.30649 0.00000 0.00000 0.00000 0.00000 2.30648 R10 2.66254 0.00001 0.00000 0.00001 0.00001 2.66254 R11 2.63255 -0.00001 0.00000 0.00000 0.00000 2.63255 R12 2.81672 -0.00001 0.00000 -0.00001 -0.00001 2.81671 R13 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 R14 2.64038 0.00000 0.00000 -0.00001 -0.00001 2.64037 R15 2.07985 0.00000 0.00000 0.00000 0.00000 2.07985 R16 2.63253 -0.00001 0.00000 -0.00002 -0.00002 2.63251 R17 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R18 2.81667 -0.00001 0.00000 0.00000 0.00000 2.81667 R19 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R20 2.87795 -0.00001 0.00000 -0.00001 -0.00001 2.87793 R21 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R22 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R24 2.12099 -0.00003 0.00000 0.00002 0.00002 2.12101 A1 2.20166 0.00000 0.00000 0.00004 0.00004 2.20170 A2 1.86753 -0.00001 0.00000 0.00001 0.00001 1.86754 A3 2.10314 0.00001 0.00000 0.00002 0.00002 2.10316 A4 2.20183 -0.00001 0.00000 -0.00009 -0.00009 2.20174 A5 1.86738 0.00003 0.00000 0.00000 0.00000 1.86737 A6 2.10303 -0.00002 0.00000 0.00001 0.00001 2.10304 A7 1.82455 -0.00012 0.00000 0.00004 0.00004 1.82459 A8 2.35216 0.00000 0.00000 -0.00001 -0.00001 2.35215 A9 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A10 2.02825 0.00000 0.00000 0.00001 0.00001 2.02826 A11 2.35207 0.00001 0.00000 0.00000 0.00000 2.35208 A12 1.90281 -0.00002 0.00000 0.00000 0.00000 1.90280 A13 2.02827 0.00001 0.00000 0.00000 0.00000 2.02827 A14 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A15 2.09289 0.00000 0.00000 0.00007 0.00007 2.09295 A16 2.09401 0.00000 0.00000 -0.00004 -0.00004 2.09397 A17 2.02914 0.00000 0.00000 -0.00005 -0.00005 2.02908 A18 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 A19 2.10723 0.00000 0.00000 0.00000 0.00000 2.10723 A20 2.10020 0.00000 0.00000 -0.00002 -0.00002 2.10018 A21 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 A22 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A23 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A24 2.09307 -0.00001 0.00000 0.00002 0.00002 2.09309 A25 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A26 2.02906 0.00000 0.00000 -0.00002 -0.00002 2.02905 A27 1.98191 0.00001 0.00000 0.00002 0.00002 1.98193 A28 1.92131 -0.00001 0.00000 0.00000 0.00000 1.92132 A29 1.87563 0.00000 0.00000 -0.00001 -0.00001 1.87562 A30 1.91894 -0.00001 0.00000 -0.00001 -0.00001 1.91893 A31 1.90382 0.00000 0.00000 0.00001 0.00001 1.90383 A32 1.85752 0.00001 0.00000 -0.00002 -0.00002 1.85750 A33 1.98204 -0.00001 0.00000 0.00000 0.00000 1.98204 A34 1.87532 0.00000 0.00000 0.00009 0.00009 1.87541 A35 1.92121 0.00001 0.00000 -0.00006 -0.00006 1.92115 A36 1.90375 0.00002 0.00000 0.00003 0.00003 1.90378 A37 1.91896 -0.00003 0.00000 -0.00005 -0.00005 1.91891 A38 1.85786 0.00002 0.00000 0.00001 0.00001 1.85787 A39 1.74417 -0.00025 0.00000 0.00029 0.00029 1.74447 D1 -0.00037 -0.00001 0.00000 -0.00019 -0.00019 -0.00056 D2 -2.64804 -0.00001 0.00000 -0.00003 -0.00003 -2.64808 D3 2.64756 0.00000 0.00000 -0.00004 -0.00004 2.64752 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 -3.12636 0.00001 0.00000 0.00009 0.00009 -3.12628 D6 0.00546 0.00000 0.00000 -0.00003 -0.00003 0.00543 D7 -0.44495 0.00001 0.00000 0.00024 0.00024 -0.44471 D8 2.68687 0.00001 0.00000 0.00012 0.00012 2.68700 D9 1.25860 -0.00006 0.00000 0.00001 0.00001 1.25861 D10 -2.43707 -0.00004 0.00000 -0.00018 -0.00018 -2.43725 D11 3.12632 0.00000 0.00000 -0.00019 -0.00019 3.12614 D12 -0.00526 0.00000 0.00000 -0.00018 -0.00018 -0.00543 D13 0.44504 -0.00001 0.00000 -0.00001 -0.00001 0.44504 D14 -2.68654 -0.00001 0.00000 0.00001 0.00001 -2.68653 D15 0.35136 -0.00007 0.00000 0.00010 0.00010 0.35146 D16 -0.00875 0.00000 0.00000 -0.00008 -0.00008 -0.00883 D17 3.12511 -0.00001 0.00000 -0.00017 -0.00017 3.12494 D18 0.00868 0.00000 0.00000 0.00016 0.00016 0.00884 D19 -3.12499 0.00000 0.00000 0.00017 0.00017 -3.12483 D20 0.58829 0.00001 0.00000 -0.00009 -0.00009 0.58820 D21 -2.72260 0.00000 0.00000 -0.00016 -0.00016 -2.72276 D22 -2.95299 0.00000 0.00000 -0.00018 -0.00018 -2.95317 D23 0.01930 -0.00001 0.00000 -0.00025 -0.00025 0.01906 D24 -0.56267 -0.00001 0.00000 0.00026 0.00026 -0.56241 D25 1.54428 0.00001 0.00000 0.00035 0.00035 1.54463 D26 -2.72266 0.00003 0.00000 0.00038 0.00038 -2.72228 D27 2.96425 -0.00001 0.00000 0.00035 0.00035 2.96460 D28 -1.21199 0.00002 0.00000 0.00044 0.00044 -1.21155 D29 0.80427 0.00004 0.00000 0.00046 0.00046 0.80473 D30 -0.00037 0.00001 0.00000 -0.00010 -0.00010 -0.00047 D31 2.97178 0.00001 0.00000 -0.00011 -0.00011 2.97168 D32 -2.97337 0.00002 0.00000 -0.00004 -0.00004 -2.97341 D33 -0.00122 0.00002 0.00000 -0.00004 -0.00004 -0.00125 D34 -0.58765 -0.00001 0.00000 0.00014 0.00014 -0.58751 D35 2.95358 -0.00001 0.00000 0.00014 0.00014 2.95372 D36 2.72409 -0.00001 0.00000 0.00014 0.00014 2.72423 D37 -0.01786 -0.00001 0.00000 0.00014 0.00014 -0.01772 D38 0.56212 0.00001 0.00000 0.00004 0.00004 0.56217 D39 2.72206 0.00000 0.00000 0.00005 0.00005 2.72212 D40 -1.54504 0.00001 0.00000 0.00003 0.00003 -1.54502 D41 -2.96477 0.00000 0.00000 0.00005 0.00005 -2.96472 D42 -0.80483 -0.00001 0.00000 0.00006 0.00006 -0.80477 D43 1.21125 0.00000 0.00000 0.00003 0.00003 1.21128 D44 0.00024 0.00000 0.00000 -0.00022 -0.00022 0.00002 D45 -2.09062 -0.00001 0.00000 -0.00035 -0.00035 -2.09098 D46 2.16145 -0.00002 0.00000 -0.00035 -0.00035 2.16110 D47 -2.16099 0.00001 0.00000 -0.00024 -0.00024 -2.16123 D48 2.03133 0.00000 0.00000 -0.00037 -0.00037 2.03096 D49 0.00022 -0.00001 0.00000 -0.00036 -0.00036 -0.00015 D50 2.09146 0.00001 0.00000 -0.00022 -0.00022 2.09124 D51 0.00060 -0.00001 0.00000 -0.00035 -0.00035 0.00025 D52 -2.03052 -0.00002 0.00000 -0.00034 -0.00034 -2.03086 D53 0.58982 0.00002 0.00000 -0.00013 -0.00013 0.58969 D54 -1.60639 0.00006 0.00000 -0.00004 -0.00004 -1.60644 D55 2.61706 0.00004 0.00000 -0.00005 -0.00005 2.61701 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.844224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R4 R(2,4) 1.093 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4892 -DE/DX = 0.0 ! ! R6 R(4,22) 2.2336 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.2205 -DE/DX = 0.0 ! ! R8 R(5,9) 1.409 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2205 -DE/DX = 0.0 ! ! R10 R(7,9) 1.409 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R12 R(10,15) 1.4905 -DE/DX = 0.0 ! ! R13 R(10,16) 1.1024 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1006 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R17 R(12,18) 1.1006 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4905 -DE/DX = 0.0 ! ! R19 R(13,19) 1.1024 -DE/DX = 0.0 ! ! R20 R(14,15) 1.5229 -DE/DX = 0.0 ! ! R21 R(14,20) 1.1224 -DE/DX = 0.0 ! ! R22 R(14,23) 1.1261 -DE/DX = 0.0 ! ! R23 R(15,21) 1.1261 -DE/DX = 0.0 ! ! R24 R(15,22) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.1458 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.0016 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5012 -DE/DX = 0.0 ! ! A4 A(1,2,4) 126.1554 -DE/DX = 0.0 ! ! A5 A(1,2,7) 106.9927 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.4949 -DE/DX = 0.0 ! ! A7 A(2,4,22) 104.5389 -DE/DX = -0.0001 ! ! A8 A(1,5,6) 134.7686 -DE/DX = 0.0 ! ! A9 A(1,5,9) 109.0193 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2101 -DE/DX = 0.0 ! ! A11 A(2,7,8) 134.7639 -DE/DX = 0.0 ! ! A12 A(2,7,9) 109.0228 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.2111 -DE/DX = 0.0 ! ! A14 A(5,9,7) 107.961 -DE/DX = 0.0 ! ! A15 A(11,10,15) 119.9136 -DE/DX = 0.0 ! ! A16 A(11,10,16) 119.9779 -DE/DX = 0.0 ! ! A17 A(15,10,16) 116.261 -DE/DX = 0.0 ! ! A18 A(10,11,12) 118.2101 -DE/DX = 0.0 ! ! A19 A(10,11,17) 120.7356 -DE/DX = 0.0 ! ! A20 A(12,11,17) 120.3328 -DE/DX = 0.0 ! ! A21 A(11,12,13) 118.2183 -DE/DX = 0.0 ! ! A22 A(11,12,18) 120.3245 -DE/DX = 0.0 ! ! A23 A(13,12,18) 120.7284 -DE/DX = 0.0 ! ! A24 A(12,13,14) 119.9242 -DE/DX = 0.0 ! ! A25 A(12,13,19) 119.9728 -DE/DX = 0.0 ! ! A26 A(14,13,19) 116.2568 -DE/DX = 0.0 ! ! A27 A(13,14,15) 113.5549 -DE/DX = 0.0 ! ! A28 A(13,14,20) 110.0832 -DE/DX = 0.0 ! ! A29 A(13,14,23) 107.4657 -DE/DX = 0.0 ! ! A30 A(15,14,20) 109.9474 -DE/DX = 0.0 ! ! A31 A(15,14,23) 109.0807 -DE/DX = 0.0 ! ! A32 A(20,14,23) 106.4281 -DE/DX = 0.0 ! ! A33 A(10,15,14) 113.5625 -DE/DX = 0.0 ! ! A34 A(10,15,21) 107.4477 -DE/DX = 0.0 ! ! A35 A(10,15,22) 110.0772 -DE/DX = 0.0 ! ! A36 A(14,15,21) 109.077 -DE/DX = 0.0 ! ! A37 A(14,15,22) 109.9485 -DE/DX = 0.0 ! ! A38 A(21,15,22) 106.4475 -DE/DX = 0.0 ! ! A39 A(4,22,15) 99.9338 -DE/DX = -0.0003 ! ! D1 D(3,1,2,4) -0.0209 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -151.7217 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 151.6941 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.0067 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.1275 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 0.3126 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -25.4936 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) 153.9465 -DE/DX = 0.0 ! ! D9 D(1,2,4,22) 72.1124 -DE/DX = -0.0001 ! ! D10 D(7,2,4,22) -139.634 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 179.1252 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -0.3013 -DE/DX = 0.0 ! ! D13 D(4,2,7,8) 25.499 -DE/DX = 0.0 ! ! D14 D(4,2,7,9) -153.9274 -DE/DX = 0.0 ! ! D15 D(2,4,22,15) 20.1313 -DE/DX = -0.0001 ! ! D16 D(1,5,9,7) -0.5013 -DE/DX = 0.0 ! ! D17 D(6,5,9,7) 179.0557 -DE/DX = 0.0 ! ! D18 D(2,7,9,5) 0.4971 -DE/DX = 0.0 ! ! D19 D(8,7,9,5) -179.049 -DE/DX = 0.0 ! ! D20 D(15,10,11,12) 33.7065 -DE/DX = 0.0 ! ! D21 D(15,10,11,17) -155.9937 -DE/DX = 0.0 ! ! D22 D(16,10,11,12) -169.1939 -DE/DX = 0.0 ! ! D23 D(16,10,11,17) 1.1059 -DE/DX = 0.0 ! ! D24 D(11,10,15,14) -32.2387 -DE/DX = 0.0 ! ! D25 D(11,10,15,21) 88.4805 -DE/DX = 0.0 ! ! D26 D(11,10,15,22) -155.9968 -DE/DX = 0.0 ! ! D27 D(16,10,15,14) 169.8391 -DE/DX = 0.0 ! ! D28 D(16,10,15,21) -69.4416 -DE/DX = 0.0 ! ! D29 D(16,10,15,22) 46.081 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) -0.0213 -DE/DX = 0.0 ! ! D31 D(10,11,12,18) 170.2706 -DE/DX = 0.0 ! ! D32 D(17,11,12,13) -170.3616 -DE/DX = 0.0 ! ! D33 D(17,11,12,18) -0.0697 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -33.6701 -DE/DX = 0.0 ! ! D35 D(11,12,13,19) 169.2279 -DE/DX = 0.0 ! ! D36 D(18,12,13,14) 156.0788 -DE/DX = 0.0 ! ! D37 D(18,12,13,19) -1.0231 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) 32.2072 -DE/DX = 0.0 ! ! D39 D(12,13,14,20) 155.9628 -DE/DX = 0.0 ! ! D40 D(12,13,14,23) -88.5244 -DE/DX = 0.0 ! ! D41 D(19,13,14,15) -169.8688 -DE/DX = 0.0 ! ! D42 D(19,13,14,20) -46.1132 -DE/DX = 0.0 ! ! D43 D(19,13,14,23) 69.3996 -DE/DX = 0.0 ! ! D44 D(13,14,15,10) 0.0137 -DE/DX = 0.0 ! ! D45 D(13,14,15,21) -119.7839 -DE/DX = 0.0 ! ! D46 D(13,14,15,22) 123.8419 -DE/DX = 0.0 ! ! D47 D(20,14,15,10) -123.8158 -DE/DX = 0.0 ! ! D48 D(20,14,15,21) 116.3866 -DE/DX = 0.0 ! ! D49 D(20,14,15,22) 0.0123 -DE/DX = 0.0 ! ! D50 D(23,14,15,10) 119.8317 -DE/DX = 0.0 ! ! D51 D(23,14,15,21) 0.0341 -DE/DX = 0.0 ! ! D52 D(23,14,15,22) -116.3401 -DE/DX = 0.0 ! ! D53 D(10,15,22,4) 33.7944 -DE/DX = 0.0 ! ! D54 D(14,15,22,4) -92.0396 -DE/DX = 0.0001 ! ! D55 D(21,15,22,4) 149.9466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742902 1.049177 -0.279505 2 6 0 -0.663040 0.964120 -0.288102 3 1 0 1.438758 0.212288 -0.180284 4 1 0 -1.254267 0.049398 -0.197077 5 6 0 1.111550 2.247474 -1.083095 6 8 0 2.163630 2.773229 -1.409326 7 6 0 -1.163445 2.110031 -1.096933 8 8 0 -2.267142 2.505449 -1.436366 9 8 0 -0.064581 2.864683 -1.553166 10 6 0 -1.364443 1.551591 1.671107 11 6 0 -0.781531 2.816820 1.681267 12 6 0 0.613106 2.901443 1.689536 13 6 0 1.344956 1.716095 1.687627 14 6 0 0.816783 0.515003 2.394771 15 6 0 -0.703341 0.422829 2.385643 16 1 0 -2.445786 1.444805 1.485440 17 1 0 -1.392187 3.718768 1.523363 18 1 0 1.111937 3.870614 1.537055 19 1 0 2.433478 1.741207 1.515390 20 1 0 1.259608 -0.417491 1.954070 21 1 0 -1.078836 0.429089 3.447294 22 1 0 -1.024951 -0.556060 1.940581 23 1 0 1.176145 0.565185 3.460820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408539 0.000000 3 H 1.092906 2.234823 0.000000 4 H 2.234958 1.092955 2.697999 0.000000 5 C 1.489151 2.329846 2.250358 3.348679 0.000000 6 O 2.503461 3.538373 2.931621 4.535507 1.220540 7 C 2.329755 1.489203 3.348602 2.250378 2.279185 8 O 3.538279 2.503467 4.535419 2.931542 3.406892 9 O 2.360148 2.360229 3.343655 3.343674 1.408971 10 C 2.915170 2.162311 3.616534 2.399758 3.768345 11 C 3.048456 2.706464 3.895977 3.377911 3.398471 12 C 2.706448 3.048413 3.377792 3.896223 2.891990 13 C 2.162604 2.915651 2.399859 3.617450 2.830855 14 C 2.728105 3.096674 2.666345 3.350181 3.896652 15 C 3.096280 2.728284 3.349164 2.667099 4.319178 16 H 3.665964 2.560213 4.402661 2.489527 4.460526 17 H 3.864667 3.376558 4.817890 4.055023 3.902183 18 H 3.375883 3.863864 4.054554 4.817450 3.082170 19 H 2.560976 3.666725 2.490456 4.403887 2.959041 20 H 2.721573 3.260791 2.232528 3.341405 4.043306 21 H 4.194314 3.796356 4.420928 3.668294 5.350583 22 H 3.260502 2.721939 3.340403 2.233551 4.644034 23 H 3.796312 4.194779 3.667580 4.421895 4.845764 6 7 8 9 10 6 O 0.000000 7 C 3.406882 0.000000 8 O 4.438939 1.220540 0.000000 9 O 2.234721 1.408953 2.234718 0.000000 10 C 4.840328 2.830955 3.373589 3.716152 0.000000 11 C 4.269384 2.892024 3.467510 3.313286 1.393088 12 C 3.467493 3.398069 4.268946 3.312963 2.394398 13 C 3.373260 3.768426 4.840420 3.716018 2.714439 14 C 4.624364 4.319423 5.305665 4.678034 2.521102 15 C 5.305252 3.897010 4.624990 4.678128 1.490544 16 H 5.602776 2.958983 3.113492 4.113310 1.102351 17 H 4.705162 3.083230 3.316276 3.457894 2.172384 18 H 3.315339 3.900629 4.703518 3.456234 3.395335 19 H 3.113175 4.460730 5.602924 4.113214 3.805838 20 H 4.723387 4.644154 5.698824 4.982654 3.292870 21 H 6.292483 4.845898 5.438150 5.653797 2.120477 22 H 5.698517 4.043973 4.724368 4.982977 2.151758 23 H 5.437731 5.351014 6.293114 5.653950 3.260469 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394490 1.393075 0.000000 14 C 2.891722 2.496786 1.490517 0.000000 15 C 2.496688 2.891561 2.520968 1.522943 0.000000 16 H 2.165761 3.394153 3.805812 3.512232 2.211542 17 H 1.100611 2.171827 3.395531 3.987858 3.475809 18 H 2.171751 1.100625 2.172308 3.476049 3.987801 19 H 3.394221 2.165693 1.102350 2.211467 3.512134 20 H 3.834245 3.391646 2.151851 1.122433 2.178431 21 H 2.984711 3.473459 3.259996 2.169921 1.126116 22 H 3.391580 3.834134 3.292891 2.178405 1.122380 23 H 3.474070 2.985392 2.120685 1.126108 2.169963 16 17 18 19 20 16 H 0.000000 17 H 2.506475 0.000000 18 H 4.306345 2.508761 0.000000 19 H 4.888350 4.306567 2.506255 0.000000 20 H 4.173453 4.932155 4.310864 2.496074 0.000000 21 H 2.597904 3.823831 4.504730 4.217849 2.900816 22 H 2.495874 4.310810 4.931994 4.173601 2.288797 23 H 4.218323 4.505014 3.825030 2.597809 1.800809 21 22 23 21 H 0.000000 22 H 1.801001 0.000000 23 H 2.259125 2.900541 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 -0.277281 0.704182 -1.026359 2 6 0 -0.277496 -0.704357 -1.026432 3 1 0 0.142086 1.348800 -1.802918 4 1 0 0.141358 -1.349199 -1.803150 5 6 0 -1.466764 1.139749 -0.243427 6 8 0 -1.948857 2.219705 0.058233 7 6 0 -1.467118 -1.139436 -0.243341 8 8 0 -1.949592 -2.219234 0.058277 9 8 0 -2.155071 0.000270 0.218113 10 6 0 1.303328 -1.357344 0.296515 11 6 0 0.845920 -0.699030 1.435855 12 6 0 0.845800 0.698196 1.436060 13 6 0 1.303478 1.357094 0.297183 14 6 0 2.401940 0.761555 -0.515440 15 6 0 2.401940 -0.761388 -0.515649 16 1 0 1.152935 -2.444247 0.190672 17 1 0 0.349160 -1.255024 2.245450 18 1 0 0.347912 1.253737 2.245293 19 1 0 1.153333 2.444103 0.192091 20 1 0 2.352954 1.144626 -1.569344 21 1 0 3.376262 -1.129505 -0.087485 22 1 0 2.353183 -1.144171 -1.569611 23 1 0 3.376489 1.129620 -0.087768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578734 0.8581159 0.6509755 ********************************************************************** 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 -- -1.55308 -1.45884 -1.44118 -1.36634 -1.22979 Alpha occ. eigenvalues -- -1.19315 -1.18294 -0.97001 -0.89295 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81043 -0.68081 -0.66070 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54051 -0.52974 -0.52508 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45830 -0.45292 -0.44564 Alpha occ. eigenvalues -- -0.42902 -0.42340 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06916 0.09394 0.10662 0.11414 0.11631 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14627 0.15076 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22913 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206959 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206868 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826749 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.678938 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265242 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678968 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265236 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258707 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083400 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150328 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150330 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083359 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140033 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861274 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847275 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847280 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.861268 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909895 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.900615 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909888 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900618 Mulliken atomic charges: 1 1 C -0.206959 2 C -0.206868 3 H 0.173251 4 H 0.173271 5 C 0.321062 6 O -0.265242 7 C 0.321032 8 O -0.265236 9 O -0.258707 10 C -0.083400 11 C -0.150328 12 C -0.150330 13 C -0.083359 14 C -0.140041 15 C -0.140033 16 H 0.138726 17 H 0.152725 18 H 0.152720 19 H 0.138732 20 H 0.090105 21 H 0.099385 22 H 0.090112 23 H 0.099382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033707 2 C -0.033597 3 H 0.000000 4 H 0.000000 5 C 0.321062 6 O -0.265242 7 C 0.321032 8 O -0.265236 9 O -0.258707 10 C 0.055327 11 C 0.002397 12 C 0.002389 13 C 0.055373 14 C 0.049446 15 C 0.049465 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|23-Mar-2011|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||opt freq diels alder maleic e ndo||0,1|C,0.7429024184,1.0491771953,-0.279505347|C,-0.6630402696,0.96 4120206,-0.2881016597|H,1.4387584068,0.212288366,-0.1802838893|H,-1.25 42668956,0.0493980583,-0.1970773623|C,1.1115504308,2.2474735062,-1.083 094837|O,2.1636302568,2.7732290377,-1.4093263906|C,-1.1634446125,2.110 0313665,-1.0969332465|O,-2.2671416895,2.5054492705,-1.4363658571|O,-0. 0645807091,2.8646828879,-1.5531655899|C,-1.3644432785,1.5515910789,1.6 711073195|C,-0.7815307077,2.8168198558,1.6812671196|C,0.6131062892,2.9 014432155,1.6895357465|C,1.3449557813,1.7160947464,1.6876273197|C,0.81 67831132,0.5150027881,2.3947711689|C,-0.7033406506,0.4228290312,2.3856 431446|H,-2.4457863627,1.4448052098,1.485440103|H,-1.3921867699,3.7187 676985,1.5233631359|H,1.1119374315,3.8706138699,1.5370550281|H,2.43347 7507,1.74120675,1.5153904058|H,1.2596079961,-0.4174907313,1.9540696827 |H,-1.0788357058,0.4290885914,3.4472935249|H,-1.0249505183,-0.55605995 44,1.9405812553|H,1.1761453488,0.5651848558,3.460820315||Version=IA32W -G03RevE.01|State=1-A|HF=-0.0515942|RMSD=0.000e+000|RMSF=1.425e-005|Th ermal=0.|Dipole=0.0835984,-1.5701674,1.8478233|PG=C01 [X(C10H10O3)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 21:26:47 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; -------------------------------- opt freq diels alder maleic endo -------------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_dielsaldermaleicendo_am1.chk Charge = 0 Multiplicity = 1 C,0,0.7429024184,1.0491771953,-0.279505347 C,0,-0.6630402696,0.964120206,-0.2881016597 H,0,1.4387584068,0.212288366,-0.1802838893 H,0,-1.2542668956,0.0493980583,-0.1970773623 C,0,1.1115504308,2.2474735062,-1.083094837 O,0,2.1636302568,2.7732290377,-1.4093263906 C,0,-1.1634446125,2.1100313665,-1.0969332465 O,0,-2.2671416895,2.5054492705,-1.4363658571 O,0,-0.0645807091,2.8646828879,-1.5531655899 C,0,-1.3644432785,1.5515910789,1.6711073195 C,0,-0.7815307077,2.8168198558,1.6812671196 C,0,0.6131062892,2.9014432155,1.6895357465 C,0,1.3449557813,1.7160947464,1.6876273197 C,0,0.8167831132,0.5150027881,2.3947711689 C,0,-0.7033406506,0.4228290312,2.3856431446 H,0,-2.4457863627,1.4448052098,1.485440103 H,0,-1.3921867699,3.7187676985,1.5233631359 H,0,1.1119374315,3.8706138699,1.5370550281 H,0,2.433477507,1.74120675,1.5153904058 H,0,1.2596079961,-0.4174907313,1.9540696827 H,0,-1.0788357058,0.4290885914,3.4472935249 H,0,-1.0249505183,-0.5560599544,1.9405812553 H,0,1.1761453488,0.5651848558,3.460820315 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(4,22) 2.2336 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.2205 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.409 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.2205 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.409 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.1024 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.5229 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(15,21) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(15,22) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.1458 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.0016 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5012 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 126.1554 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 106.9927 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.4949 calculate D2E/DX2 analytically ! ! A7 A(2,4,22) 104.5389 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 134.7686 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 109.0193 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2101 calculate D2E/DX2 analytically ! ! A11 A(2,7,8) 134.7639 calculate D2E/DX2 analytically ! ! A12 A(2,7,9) 109.0228 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 116.2111 calculate D2E/DX2 analytically ! ! A14 A(5,9,7) 107.961 calculate D2E/DX2 analytically ! ! A15 A(11,10,15) 119.9136 calculate D2E/DX2 analytically ! ! A16 A(11,10,16) 119.9779 calculate D2E/DX2 analytically ! ! A17 A(15,10,16) 116.261 calculate D2E/DX2 analytically ! ! A18 A(10,11,12) 118.2101 calculate D2E/DX2 analytically ! ! A19 A(10,11,17) 120.7356 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 120.3328 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 118.2183 calculate D2E/DX2 analytically ! ! A22 A(11,12,18) 120.3245 calculate D2E/DX2 analytically ! ! A23 A(13,12,18) 120.7284 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 119.9242 calculate D2E/DX2 analytically ! ! A25 A(12,13,19) 119.9728 calculate D2E/DX2 analytically ! ! A26 A(14,13,19) 116.2568 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 113.5549 calculate D2E/DX2 analytically ! ! A28 A(13,14,20) 110.0832 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 107.4657 calculate D2E/DX2 analytically ! ! A30 A(15,14,20) 109.9474 calculate D2E/DX2 analytically ! ! A31 A(15,14,23) 109.0807 calculate D2E/DX2 analytically ! ! A32 A(20,14,23) 106.4281 calculate D2E/DX2 analytically ! ! A33 A(10,15,14) 113.5625 calculate D2E/DX2 analytically ! ! A34 A(10,15,21) 107.4477 calculate D2E/DX2 analytically ! ! A35 A(10,15,22) 110.0772 calculate D2E/DX2 analytically ! ! A36 A(14,15,21) 109.077 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 109.9485 calculate D2E/DX2 analytically ! ! A38 A(21,15,22) 106.4475 calculate D2E/DX2 analytically ! ! A39 A(4,22,15) 99.9338 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0209 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -151.7217 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 151.6941 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.0067 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.1275 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 0.3126 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -25.4936 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) 153.9465 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,22) 72.1124 calculate D2E/DX2 analytically ! ! D10 D(7,2,4,22) -139.634 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 179.1252 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -0.3013 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,8) 25.499 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,9) -153.9274 calculate D2E/DX2 analytically ! ! D15 D(2,4,22,15) 20.1313 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,7) -0.5013 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,7) 179.0557 calculate D2E/DX2 analytically ! ! D18 D(2,7,9,5) 0.4971 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,5) -179.049 calculate D2E/DX2 analytically ! ! D20 D(15,10,11,12) 33.7065 calculate D2E/DX2 analytically ! ! D21 D(15,10,11,17) -155.9937 calculate D2E/DX2 analytically ! ! D22 D(16,10,11,12) -169.1939 calculate D2E/DX2 analytically ! ! D23 D(16,10,11,17) 1.1059 calculate D2E/DX2 analytically ! ! D24 D(11,10,15,14) -32.2387 calculate D2E/DX2 analytically ! ! D25 D(11,10,15,21) 88.4805 calculate D2E/DX2 analytically ! ! D26 D(11,10,15,22) -155.9968 calculate D2E/DX2 analytically ! ! D27 D(16,10,15,14) 169.8391 calculate D2E/DX2 analytically ! ! D28 D(16,10,15,21) -69.4416 calculate D2E/DX2 analytically ! ! D29 D(16,10,15,22) 46.081 calculate D2E/DX2 analytically ! ! D30 D(10,11,12,13) -0.0213 calculate D2E/DX2 analytically ! ! D31 D(10,11,12,18) 170.2706 calculate D2E/DX2 analytically ! ! D32 D(17,11,12,13) -170.3616 calculate D2E/DX2 analytically ! ! D33 D(17,11,12,18) -0.0697 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) -33.6701 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,19) 169.2279 calculate D2E/DX2 analytically ! ! D36 D(18,12,13,14) 156.0788 calculate D2E/DX2 analytically ! ! D37 D(18,12,13,19) -1.0231 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) 32.2072 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,20) 155.9628 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,23) -88.5244 calculate D2E/DX2 analytically ! ! D41 D(19,13,14,15) -169.8688 calculate D2E/DX2 analytically ! ! D42 D(19,13,14,20) -46.1132 calculate D2E/DX2 analytically ! ! D43 D(19,13,14,23) 69.3996 calculate D2E/DX2 analytically ! ! D44 D(13,14,15,10) 0.0137 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,21) -119.7839 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,22) 123.8419 calculate D2E/DX2 analytically ! ! D47 D(20,14,15,10) -123.8158 calculate D2E/DX2 analytically ! ! D48 D(20,14,15,21) 116.3866 calculate D2E/DX2 analytically ! ! D49 D(20,14,15,22) 0.0123 calculate D2E/DX2 analytically ! ! D50 D(23,14,15,10) 119.8317 calculate D2E/DX2 analytically ! ! D51 D(23,14,15,21) 0.0341 calculate D2E/DX2 analytically ! ! D52 D(23,14,15,22) -116.3401 calculate D2E/DX2 analytically ! ! D53 D(10,15,22,4) 33.7944 calculate D2E/DX2 analytically ! ! D54 D(14,15,22,4) -92.0396 calculate D2E/DX2 analytically ! ! D55 D(21,15,22,4) 149.9466 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742902 1.049177 -0.279505 2 6 0 -0.663040 0.964120 -0.288102 3 1 0 1.438758 0.212288 -0.180284 4 1 0 -1.254267 0.049398 -0.197077 5 6 0 1.111550 2.247474 -1.083095 6 8 0 2.163630 2.773229 -1.409326 7 6 0 -1.163445 2.110031 -1.096933 8 8 0 -2.267142 2.505449 -1.436366 9 8 0 -0.064581 2.864683 -1.553166 10 6 0 -1.364443 1.551591 1.671107 11 6 0 -0.781531 2.816820 1.681267 12 6 0 0.613106 2.901443 1.689536 13 6 0 1.344956 1.716095 1.687627 14 6 0 0.816783 0.515003 2.394771 15 6 0 -0.703341 0.422829 2.385643 16 1 0 -2.445786 1.444805 1.485440 17 1 0 -1.392187 3.718768 1.523363 18 1 0 1.111937 3.870614 1.537055 19 1 0 2.433478 1.741207 1.515390 20 1 0 1.259608 -0.417491 1.954070 21 1 0 -1.078836 0.429089 3.447294 22 1 0 -1.024951 -0.556060 1.940581 23 1 0 1.176145 0.565185 3.460820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408539 0.000000 3 H 1.092906 2.234823 0.000000 4 H 2.234958 1.092955 2.697999 0.000000 5 C 1.489151 2.329846 2.250358 3.348679 0.000000 6 O 2.503461 3.538373 2.931621 4.535507 1.220540 7 C 2.329755 1.489203 3.348602 2.250378 2.279185 8 O 3.538279 2.503467 4.535419 2.931542 3.406892 9 O 2.360148 2.360229 3.343655 3.343674 1.408971 10 C 2.915170 2.162311 3.616534 2.399758 3.768345 11 C 3.048456 2.706464 3.895977 3.377911 3.398471 12 C 2.706448 3.048413 3.377792 3.896223 2.891990 13 C 2.162604 2.915651 2.399859 3.617450 2.830855 14 C 2.728105 3.096674 2.666345 3.350181 3.896652 15 C 3.096280 2.728284 3.349164 2.667099 4.319178 16 H 3.665964 2.560213 4.402661 2.489527 4.460526 17 H 3.864667 3.376558 4.817890 4.055023 3.902183 18 H 3.375883 3.863864 4.054554 4.817450 3.082170 19 H 2.560976 3.666725 2.490456 4.403887 2.959041 20 H 2.721573 3.260791 2.232528 3.341405 4.043306 21 H 4.194314 3.796356 4.420928 3.668294 5.350583 22 H 3.260502 2.721939 3.340403 2.233551 4.644034 23 H 3.796312 4.194779 3.667580 4.421895 4.845764 6 7 8 9 10 6 O 0.000000 7 C 3.406882 0.000000 8 O 4.438939 1.220540 0.000000 9 O 2.234721 1.408953 2.234718 0.000000 10 C 4.840328 2.830955 3.373589 3.716152 0.000000 11 C 4.269384 2.892024 3.467510 3.313286 1.393088 12 C 3.467493 3.398069 4.268946 3.312963 2.394398 13 C 3.373260 3.768426 4.840420 3.716018 2.714439 14 C 4.624364 4.319423 5.305665 4.678034 2.521102 15 C 5.305252 3.897010 4.624990 4.678128 1.490544 16 H 5.602776 2.958983 3.113492 4.113310 1.102351 17 H 4.705162 3.083230 3.316276 3.457894 2.172384 18 H 3.315339 3.900629 4.703518 3.456234 3.395335 19 H 3.113175 4.460730 5.602924 4.113214 3.805838 20 H 4.723387 4.644154 5.698824 4.982654 3.292870 21 H 6.292483 4.845898 5.438150 5.653797 2.120477 22 H 5.698517 4.043973 4.724368 4.982977 2.151758 23 H 5.437731 5.351014 6.293114 5.653950 3.260469 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394490 1.393075 0.000000 14 C 2.891722 2.496786 1.490517 0.000000 15 C 2.496688 2.891561 2.520968 1.522943 0.000000 16 H 2.165761 3.394153 3.805812 3.512232 2.211542 17 H 1.100611 2.171827 3.395531 3.987858 3.475809 18 H 2.171751 1.100625 2.172308 3.476049 3.987801 19 H 3.394221 2.165693 1.102350 2.211467 3.512134 20 H 3.834245 3.391646 2.151851 1.122433 2.178431 21 H 2.984711 3.473459 3.259996 2.169921 1.126116 22 H 3.391580 3.834134 3.292891 2.178405 1.122380 23 H 3.474070 2.985392 2.120685 1.126108 2.169963 16 17 18 19 20 16 H 0.000000 17 H 2.506475 0.000000 18 H 4.306345 2.508761 0.000000 19 H 4.888350 4.306567 2.506255 0.000000 20 H 4.173453 4.932155 4.310864 2.496074 0.000000 21 H 2.597904 3.823831 4.504730 4.217849 2.900816 22 H 2.495874 4.310810 4.931994 4.173601 2.288797 23 H 4.218323 4.505014 3.825030 2.597809 1.800809 21 22 23 21 H 0.000000 22 H 1.801001 0.000000 23 H 2.259125 2.900541 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 -0.277281 0.704182 -1.026359 2 6 0 -0.277496 -0.704357 -1.026432 3 1 0 0.142086 1.348800 -1.802918 4 1 0 0.141358 -1.349199 -1.803150 5 6 0 -1.466764 1.139749 -0.243427 6 8 0 -1.948857 2.219705 0.058233 7 6 0 -1.467118 -1.139436 -0.243341 8 8 0 -1.949592 -2.219234 0.058277 9 8 0 -2.155071 0.000270 0.218113 10 6 0 1.303328 -1.357344 0.296515 11 6 0 0.845920 -0.699030 1.435855 12 6 0 0.845800 0.698196 1.436060 13 6 0 1.303478 1.357094 0.297183 14 6 0 2.401940 0.761555 -0.515440 15 6 0 2.401940 -0.761388 -0.515649 16 1 0 1.152935 -2.444247 0.190672 17 1 0 0.349160 -1.255024 2.245450 18 1 0 0.347912 1.253737 2.245293 19 1 0 1.153333 2.444103 0.192091 20 1 0 2.352954 1.144626 -1.569344 21 1 0 3.376262 -1.129505 -0.087485 22 1 0 2.353183 -1.144171 -1.569611 23 1 0 3.376489 1.129620 -0.087768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578734 0.8581159 0.6509755 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 422.5738606412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_dielsald ermaleicendo_am1.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484510 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424737 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306295 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442576 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403443 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403800 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404013 Diff=-0.213D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403917 Diff= 0.959D-04 RMSDP= 0.104D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -1.403919 Diff=-0.176D-05 RMSDP= 0.174D-04. It= 10 PL= 0.673D-05 DiagD=F ESCF= -1.403922 Diff=-0.331D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403921 Diff= 0.136D-05 RMSDP= 0.258D-05. 3-point extrapolation. It= 12 PL= 0.410D-05 DiagD=F ESCF= -1.403921 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.403921 Diff=-0.382D-07 RMSDP= 0.293D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403921 Diff= 0.780D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403921 Diff=-0.772D-07 RMSDP= 0.698D-05. It= 16 PL= 0.337D-06 DiagD=F ESCF= -1.403922 Diff=-0.435D-06 RMSDP= 0.616D-07. It= 17 PL= 0.169D-06 DiagD=F ESCF= -1.403921 Diff= 0.334D-06 RMSDP= 0.448D-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= 23 J= 19 Difference= 1.6713271543D-04 Max difference between analytic and numerical forces: I= 17 Difference= 1.1632698424D-04 Energy= -0.051594166899 NIter= 18. Dipole moment= 2.304514 -0.000409 -0.758989 ********************************************************************** 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 -- -1.55308 -1.45884 -1.44118 -1.36634 -1.22979 Alpha occ. eigenvalues -- -1.19315 -1.18294 -0.97001 -0.89295 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81043 -0.68081 -0.66070 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54051 -0.52974 -0.52508 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45830 -0.45292 -0.44564 Alpha occ. eigenvalues -- -0.42902 -0.42340 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06916 0.09394 0.10662 0.11414 0.11631 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14627 0.15076 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22913 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206958 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206868 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826749 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.678938 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265242 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678968 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265236 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258707 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083401 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150328 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150330 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083360 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140032 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861274 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847275 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.861268 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909895 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.900615 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909888 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900618 Mulliken atomic charges: 1 1 C -0.206958 2 C -0.206868 3 H 0.173251 4 H 0.173271 5 C 0.321062 6 O -0.265242 7 C 0.321032 8 O -0.265236 9 O -0.258707 10 C -0.083401 11 C -0.150328 12 C -0.150330 13 C -0.083360 14 C -0.140041 15 C -0.140032 16 H 0.138726 17 H 0.152725 18 H 0.152719 19 H 0.138732 20 H 0.090105 21 H 0.099385 22 H 0.090112 23 H 0.099382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033707 2 C -0.033597 3 H 0.000000 4 H 0.000000 5 C 0.321062 6 O -0.265242 7 C 0.321032 8 O -0.265236 9 O -0.258707 10 C 0.055326 11 C 0.002397 12 C 0.002389 13 C 0.055372 14 C 0.049446 15 C 0.049465 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.150952 2 C -0.150669 3 H 0.116830 4 H 0.116829 5 C 1.115066 6 O -0.710910 7 C 1.114930 8 O -0.710892 9 O -0.809895 10 C -0.066354 11 C -0.188946 12 C -0.189134 13 C -0.066137 14 C -0.041949 15 C -0.041909 16 H 0.098156 17 H 0.147485 18 H 0.147437 19 H 0.098160 20 H 0.036104 21 H 0.050522 22 H 0.036106 23 H 0.050523 Sum of APT charges= 0.00040 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034122 2 C -0.033840 3 H 0.000000 4 H 0.000000 5 C 1.115066 6 O -0.710910 7 C 1.114930 8 O -0.710892 9 O -0.809895 10 C 0.031803 11 C -0.041461 12 C -0.041697 13 C 0.032023 14 C 0.044678 15 C 0.044720 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00040 Full mass-weighted force constant matrix: Low frequencies --- -805.7097 -4.7445 -3.2358 -1.0876 0.0248 0.1861 Low frequencies --- 0.6476 62.3307 111.6481 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5093958 23.6442724 8.9868727 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -805.7097 62.3306 111.6481 Red. masses -- 6.6981 4.3316 6.7971 Frc consts -- 2.5619 0.0099 0.0499 IR Inten -- 71.3436 1.5378 3.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 2 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 3 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 4 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 5 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 6 8 -0.01 0.00 0.00 -0.03 -0.06 0.19 0.20 0.01 0.15 7 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 8 8 -0.01 0.00 0.00 0.03 -0.06 -0.19 0.20 -0.01 0.15 9 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 10 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 11 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 12 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 13 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 14 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 15 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 16 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 17 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 18 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 19 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 20 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 21 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 22 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 23 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.5517 166.1998 187.9981 Red. masses -- 7.1866 15.5292 2.2196 Frc consts -- 0.0546 0.2527 0.0462 IR Inten -- 0.2318 0.9963 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 2 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 3 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 4 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 5 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 6 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 7 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 8 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 9 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 10 6 0.11 0.07 0.06 0.02 0.00 0.00 0.09 -0.05 0.02 11 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 12 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 13 6 -0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 -0.02 14 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 15 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 16 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 17 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 18 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 19 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 20 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 21 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 22 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 23 1 -0.07 0.16 0.11 0.01 0.00 -0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.6381 241.4347 340.2361 Red. masses -- 4.0723 3.2330 3.0408 Frc consts -- 0.1179 0.1110 0.2074 IR Inten -- 4.6969 0.6164 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 2 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 3 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 4 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 5 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 6 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 7 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 8 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 9 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 10 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 11 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 12 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 13 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 14 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 15 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 16 1 0.13 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 17 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.15 18 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.15 19 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 20 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 21 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 22 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.34 10 11 12 A A A Frequencies -- 392.3064 447.5598 492.3355 Red. masses -- 10.8752 7.7027 2.1124 Frc consts -- 0.9861 0.9091 0.3017 IR Inten -- 18.5142 0.2199 0.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 2 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 3 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 4 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 5 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 6 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 7 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 8 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 9 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 10 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 11 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 12 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 13 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 14 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 15 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 16 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 17 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 18 1 0.07 0.00 -0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 19 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 20 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 21 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 22 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 23 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6543 583.1872 600.5584 Red. masses -- 6.4128 5.5386 5.4328 Frc consts -- 1.1415 1.1099 1.1545 IR Inten -- 11.9043 0.8299 0.8020 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 2 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 3 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 4 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 5 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 6 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 7 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 8 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 9 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 10 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 11 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 12 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 13 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 14 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 15 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 16 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 17 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 18 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.00 19 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 20 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 21 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 0.16 -0.13 -0.28 22 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 23 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.7537 698.2847 732.1076 Red. masses -- 7.2701 12.1326 5.8910 Frc consts -- 1.9676 3.4855 1.8603 IR Inten -- 6.6518 1.3710 5.9589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 2 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 3 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 4 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 5 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 6 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 7 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 8 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 9 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 10 6 -0.03 0.11 -0.02 0.00 0.01 0.00 -0.03 -0.01 -0.02 11 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 12 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 13 6 -0.03 -0.11 -0.02 0.00 -0.01 0.00 0.03 -0.01 0.02 14 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 15 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 16 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 17 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 19 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 20 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 21 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 22 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 773.3178 800.1651 801.7121 Red. masses -- 6.3594 1.2571 1.1401 Frc consts -- 2.2407 0.4742 0.4317 IR Inten -- 2.3095 1.5588 61.9256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.02 2 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.02 3 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.07 -0.01 0.05 4 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.07 0.01 0.05 5 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 6 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 -0.01 11 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 12 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 13 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 -0.01 14 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.01 0.01 0.02 15 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.01 -0.01 0.02 16 1 -0.13 0.05 -0.12 0.08 -0.05 0.04 -0.39 0.08 -0.26 17 1 -0.04 -0.03 -0.01 0.13 0.01 0.07 -0.40 0.06 -0.22 18 1 0.04 -0.03 0.01 0.13 -0.01 0.07 -0.40 -0.06 -0.22 19 1 0.13 0.05 0.12 0.08 0.05 0.04 -0.39 -0.08 -0.27 20 1 0.03 0.00 0.01 -0.35 -0.25 -0.02 -0.14 -0.09 -0.01 21 1 0.04 -0.01 -0.06 0.11 -0.23 -0.33 0.03 -0.08 -0.13 22 1 -0.03 0.00 -0.01 -0.35 0.25 -0.02 -0.13 0.09 -0.01 23 1 -0.04 -0.01 0.06 0.11 0.23 -0.33 0.03 0.08 -0.13 22 23 24 A A A Frequencies -- 879.6913 895.4979 973.8340 Red. masses -- 1.5264 1.1395 1.5883 Frc consts -- 0.6959 0.5384 0.8875 IR Inten -- 1.6694 15.7319 0.1876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.02 2 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 3 1 -0.01 0.06 0.00 0.35 0.09 0.31 -0.30 -0.16 -0.31 4 1 0.02 0.06 0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 5 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 6 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 10 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.07 0.01 11 6 -0.01 0.05 -0.08 -0.05 -0.01 -0.03 0.10 0.04 -0.03 12 6 0.01 0.05 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 13 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.07 -0.01 14 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 15 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 16 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 17 1 0.18 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 18 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 19 1 -0.45 -0.18 -0.37 -0.20 -0.06 -0.19 0.31 -0.01 0.14 20 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 21 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 22 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 23 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 25 26 27 A A A Frequencies -- 980.5585 982.6437 994.9831 Red. masses -- 1.3118 1.4257 1.9092 Frc consts -- 0.7431 0.8111 1.1136 IR Inten -- 1.7833 6.1828 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 2 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 3 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 4 1 0.24 -0.18 0.26 0.22 -0.11 0.22 0.33 -0.15 0.31 5 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 6 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 8 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 11 6 0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 12 6 0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 13 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 14 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 15 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 16 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.27 0.06 0.14 17 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 18 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 19 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.27 0.06 -0.14 20 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 21 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 22 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 23 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.8464 1060.3040 1071.5491 Red. masses -- 2.1769 1.6480 1.9860 Frc consts -- 1.4380 1.0916 1.3435 IR Inten -- 1.7626 2.1801 7.0272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.04 -0.02 -0.01 0.06 0.03 -0.09 2 6 0.03 -0.02 -0.05 0.04 -0.02 0.01 -0.06 0.03 0.09 3 1 0.05 0.20 0.11 0.06 0.18 0.22 0.56 -0.31 -0.08 4 1 0.04 -0.19 0.11 -0.06 0.19 -0.22 -0.56 -0.31 0.08 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.03 0.03 0.06 6 8 -0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 0.06 0.00 7 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.03 0.03 -0.06 8 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 0.06 0.00 9 8 -0.03 0.00 0.01 0.00 0.05 0.00 0.00 -0.17 0.00 10 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 0.04 0.01 0.02 11 6 -0.01 0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 12 6 -0.01 -0.02 0.02 0.05 0.01 -0.04 0.02 0.00 0.00 13 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 -0.04 0.01 -0.02 14 6 0.10 0.14 -0.07 0.01 0.01 0.12 0.03 0.00 0.04 15 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 -0.03 0.00 -0.04 16 1 -0.26 -0.09 0.45 -0.21 0.01 -0.08 -0.04 0.03 -0.04 17 1 -0.09 0.16 0.08 -0.03 0.20 0.17 0.03 -0.02 0.02 18 1 -0.08 -0.16 0.08 0.03 0.20 -0.18 -0.03 -0.03 -0.02 19 1 -0.25 0.09 0.45 0.22 0.01 0.07 0.04 0.03 0.04 20 1 0.07 0.18 -0.04 -0.40 0.13 0.16 -0.10 -0.05 0.02 21 1 0.07 -0.16 -0.08 -0.11 0.08 0.20 -0.09 -0.01 0.15 22 1 0.09 -0.18 -0.04 0.40 0.13 -0.16 0.10 -0.05 -0.02 23 1 0.08 0.17 -0.08 0.11 0.07 -0.20 0.09 -0.01 -0.15 31 32 33 A A A Frequencies -- 1094.0373 1099.5263 1099.6832 Red. masses -- 1.5669 2.4035 1.7797 Frc consts -- 1.1050 1.7120 1.2680 IR Inten -- 5.1866 7.7924 13.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.06 -0.13 0.01 0.10 -0.04 -0.02 0.00 2 6 0.10 -0.02 -0.06 -0.13 -0.01 0.10 0.04 -0.02 0.01 3 1 -0.27 0.55 0.16 -0.43 0.42 0.28 0.01 0.13 0.14 4 1 -0.28 -0.55 0.16 -0.43 -0.42 0.29 -0.02 0.12 -0.14 5 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 6 8 -0.02 0.05 0.02 0.04 -0.07 -0.02 0.00 -0.02 0.00 7 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 8 8 -0.02 -0.05 0.02 0.04 0.07 -0.02 0.00 -0.02 0.00 9 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 0.06 0.00 10 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.10 0.08 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 13 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 14 6 -0.03 -0.03 0.02 0.01 0.02 -0.01 0.10 -0.01 -0.02 15 6 -0.03 0.03 0.02 0.02 -0.02 -0.01 -0.10 -0.01 0.02 16 1 -0.03 0.03 -0.16 -0.03 -0.01 0.06 -0.05 0.11 -0.16 17 1 0.02 -0.03 -0.01 0.00 0.02 0.01 0.14 -0.34 -0.19 18 1 0.02 0.03 -0.01 0.01 -0.01 0.00 -0.14 -0.34 0.19 19 1 -0.03 -0.03 -0.16 -0.04 0.00 0.05 0.05 0.11 0.16 20 1 -0.06 0.05 0.05 -0.01 0.04 0.01 0.08 -0.25 -0.10 21 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 -0.23 -0.18 0.22 22 1 -0.06 -0.05 0.05 0.00 -0.03 0.00 -0.08 -0.25 0.10 23 1 0.05 -0.19 -0.01 -0.02 0.04 0.04 0.23 -0.18 -0.22 34 35 36 A A A Frequencies -- 1165.3422 1170.6292 1181.9392 Red. masses -- 1.2116 1.1505 1.2200 Frc consts -- 0.9694 0.9289 1.0041 IR Inten -- 1.6818 1.5524 0.7335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 4 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 11 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 12 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 13 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 14 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 15 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 16 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 17 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.39 -0.25 18 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.39 -0.25 19 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 20 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 21 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 22 1 -0.26 -0.35 0.18 0.05 0.41 -0.09 0.00 0.11 -0.03 23 1 0.22 -0.36 -0.16 0.16 -0.50 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.4294 1204.1195 1209.2812 Red. masses -- 1.4189 1.1331 3.1952 Frc consts -- 1.2067 0.9680 2.7530 IR Inten -- 1.1355 28.5211 238.9783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.02 2 6 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.02 3 1 -0.07 -0.01 -0.04 -0.03 0.07 0.06 -0.33 0.34 0.16 4 1 -0.07 0.00 -0.04 0.03 0.07 -0.06 0.33 0.34 -0.16 5 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 6 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 7 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 9 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 10 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 11 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 12 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 13 6 0.03 -0.08 0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 14 6 -0.02 -0.04 0.01 -0.02 0.01 -0.01 0.02 0.00 0.00 15 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 16 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.17 0.00 -0.30 17 1 -0.04 0.56 0.24 0.06 -0.30 -0.14 -0.02 0.13 0.07 18 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.13 -0.07 19 1 -0.14 -0.10 0.16 0.33 0.01 -0.46 -0.17 0.00 0.30 20 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.01 -0.12 -0.04 21 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 22 1 -0.02 0.07 -0.01 0.06 0.21 -0.06 -0.01 -0.12 0.04 23 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.3619 1306.5770 1335.5826 Red. masses -- 1.1159 2.8542 1.3217 Frc consts -- 1.0115 2.8708 1.3891 IR Inten -- 2.6893 11.1575 0.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 2 6 0.02 0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 3 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 4 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 5 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 6 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.09 -0.04 -0.05 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 11 6 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.06 0.04 12 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 13 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 14 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 15 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 16 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 17 1 0.02 -0.04 -0.04 0.01 -0.08 -0.05 0.07 -0.39 -0.22 18 1 0.02 0.04 -0.04 -0.01 -0.08 0.05 -0.07 -0.39 0.22 19 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 20 1 -0.25 0.39 0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 21 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 22 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 23 1 -0.19 0.35 0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.3871 1391.6153 1403.8455 Red. masses -- 1.1137 8.0041 1.4182 Frc consts -- 1.2703 9.1328 1.6467 IR Inten -- 2.7563 207.3280 10.7510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 3 1 0.03 -0.02 0.00 -0.22 0.24 0.18 0.04 -0.02 0.00 4 1 -0.03 -0.01 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 6 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 8 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.28 0.00 0.18 0.01 0.00 -0.01 10 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 11 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 12 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 13 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 14 6 0.03 0.05 -0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 15 6 -0.03 0.05 0.02 0.02 0.01 -0.01 0.08 0.08 -0.05 16 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.09 -0.04 0.09 17 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 18 1 -0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 19 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.09 0.04 0.09 20 1 -0.43 -0.24 -0.08 -0.18 -0.07 -0.02 -0.48 -0.12 -0.03 21 1 0.07 -0.25 -0.41 -0.02 0.07 0.11 -0.11 0.17 0.41 22 1 0.44 -0.24 0.09 -0.13 0.04 -0.01 -0.48 0.12 -0.03 23 1 -0.07 -0.25 0.41 -0.03 -0.10 0.17 -0.11 -0.17 0.42 46 47 48 A A A Frequencies -- 1408.3026 1441.3314 1480.0942 Red. masses -- 2.1388 2.3177 5.6631 Frc consts -- 2.4992 2.8368 7.3095 IR Inten -- 1.4291 3.1186 98.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 3 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 4 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 11 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 12 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 13 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 14 6 -0.03 0.22 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 15 6 -0.03 -0.22 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 16 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 17 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 18 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 19 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 20 1 -0.20 -0.38 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 21 1 0.05 0.34 0.24 -0.17 -0.30 0.19 -0.13 -0.16 0.09 22 1 -0.20 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 23 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 -0.13 0.16 0.09 49 50 51 A A A Frequencies -- 1545.0072 1672.5454 1695.2928 Red. masses -- 4.5411 9.5425 8.4366 Frc consts -- 6.3866 15.7278 14.2859 IR Inten -- 2.7869 13.5596 18.2310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 0.00 0.00 3 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 4 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 11 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 12 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 13 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.14 -0.34 14 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 15 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 16 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 17 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 18 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 19 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 20 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 21 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 22 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3444 2175.7642 2985.4650 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1665 35.9173 5.7038 IR Inten -- 616.5851 199.7165 0.5112 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 3 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 4 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 5 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 6 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 7 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 8 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 16 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3007.9809 3078.4213 3079.3290 Red. masses -- 1.0925 1.0490 1.0520 Frc consts -- 5.8242 5.8572 5.8772 IR Inten -- 11.3032 6.3057 2.0626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.05 0.02 0.02 -0.03 0.02 0.03 -0.02 15 6 0.04 0.00 0.05 0.02 -0.02 -0.03 -0.03 0.03 0.03 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.14 -0.36 0.04 -0.21 0.60 0.03 -0.17 0.48 21 1 -0.51 0.20 -0.21 -0.30 0.11 -0.15 0.39 -0.14 0.19 22 1 0.00 -0.14 -0.36 0.03 0.18 0.50 -0.04 -0.20 -0.58 23 1 -0.51 -0.20 -0.21 -0.37 -0.13 -0.18 -0.33 -0.12 -0.16 58 59 60 A A A Frequencies -- 3164.6311 3165.5879 3179.2871 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3642 6.3613 6.4193 IR Inten -- 49.0552 10.7266 46.6489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 4 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 11 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 12 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 13 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.67 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 17 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.30 -0.34 0.51 18 1 0.07 -0.08 -0.12 -0.09 0.10 0.14 0.31 -0.35 -0.51 19 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 20 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6646 3219.8290 3226.6475 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6004 6.6705 IR Inten -- 73.6803 52.8940 86.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 1 0.01 0.02 -0.02 0.27 0.41 -0.48 -0.28 -0.43 0.51 4 1 0.01 -0.02 -0.02 -0.28 0.43 0.51 -0.27 0.40 0.49 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.19 0.02 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.30 0.35 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 18 1 0.30 -0.34 -0.50 0.00 0.00 -0.01 0.01 -0.01 -0.02 19 1 0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.03 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.755862103.143922772.36432 X 0.99984 0.00001 -0.01763 Y -0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25787 0.85812 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485694.4 (Joules/Mol) 116.08376 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.68 160.64 163.38 239.12 270.49 (Kelvin) 318.89 347.37 489.52 564.44 643.94 708.36 790.83 839.08 864.07 975.14 1004.67 1053.34 1112.63 1151.26 1153.48 1265.68 1288.42 1401.13 1410.80 1413.80 1431.56 1523.44 1525.54 1541.72 1574.07 1581.97 1582.20 1676.67 1684.27 1700.54 1728.59 1732.46 1739.88 1784.60 1879.87 1921.60 2001.89 2002.22 2019.82 2026.23 2073.75 2129.52 2222.92 2406.42 2439.15 3020.48 3130.44 4295.41 4327.81 4429.16 4430.46 4553.19 4554.57 4574.28 4589.21 4632.61 4642.42 Zero-point correction= 0.184991 (Hartree/Particle) Thermal correction to Energy= 0.195182 Thermal correction to Enthalpy= 0.196126 Thermal correction to Gibbs Free Energy= 0.148844 Sum of electronic and zero-point Energies= 0.133397 Sum of electronic and thermal Energies= 0.143588 Sum of electronic and thermal Enthalpies= 0.144532 Sum of electronic and thermal Free Energies= 0.097250 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.479 39.449 99.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.701 33.487 27.572 Vibration 1 0.597 1.972 4.382 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.344150D-68 -68.463252 -157.642463 Total V=0 0.423288D+17 16.626636 38.284243 Vib (Bot) 0.355908D-82 -82.448663 -189.845062 Vib (Bot) 1 0.331211D+01 0.520105 1.197586 Vib (Bot) 2 0.183379D+01 0.263350 0.606387 Vib (Bot) 3 0.180231D+01 0.255828 0.589067 Vib (Bot) 4 0.121404D+01 0.084233 0.193954 Vib (Bot) 5 0.106536D+01 0.027496 0.063311 Vib (Bot) 6 0.891848D+00 -0.049709 -0.114460 Vib (Bot) 7 0.811616D+00 -0.090649 -0.208728 Vib (Bot) 8 0.545672D+00 -0.263068 -0.605737 Vib (Bot) 9 0.456873D+00 -0.340204 -0.783349 Vib (Bot) 10 0.383918D+00 -0.415761 -0.957325 Vib (Bot) 11 0.336087D+00 -0.473548 -1.090384 Vib (Bot) 12 0.285606D+00 -0.544233 -1.253142 Vib (Bot) 13 0.260457D+00 -0.584263 -1.345316 Vib (Bot) 14 0.248492D+00 -0.604688 -1.392344 Vib (V=0) 0.437749D+03 2.641225 6.081645 Vib (V=0) 1 0.384964D+01 0.585420 1.347979 Vib (V=0) 2 0.240074D+01 0.380344 0.875776 Vib (V=0) 3 0.237038D+01 0.374817 0.863049 Vib (V=0) 4 0.181297D+01 0.258391 0.594967 Vib (V=0) 5 0.167686D+01 0.224496 0.516920 Vib (V=0) 6 0.152244D+01 0.182541 0.420317 Vib (V=0) 7 0.145327D+01 0.162346 0.373815 Vib (V=0) 8 0.124011D+01 0.093459 0.215197 Vib (V=0) 9 0.117730D+01 0.070887 0.163222 Vib (V=0) 10 0.113039D+01 0.053229 0.122564 Vib (V=0) 11 0.110246D+01 0.042362 0.097542 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026848 0.061820 Vib (V=0) 14 0.105834D+01 0.024627 0.056706 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103537D+07 6.015095 13.850268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011121 -0.000023325 0.000007854 2 6 0.000020641 0.000017961 0.000009845 3 1 0.000001500 0.000002909 0.000023908 4 1 0.000027319 0.000026109 0.000030639 5 6 0.000002929 0.000012607 0.000013432 6 8 0.000000401 -0.000009493 -0.000010496 7 6 -0.000022747 -0.000013454 -0.000000928 8 8 0.000000626 -0.000002676 -0.000005436 9 8 -0.000000467 0.000007085 0.000009187 10 6 0.000007935 -0.000012619 -0.000030857 11 6 0.000005293 -0.000009726 0.000022229 12 6 0.000002106 -0.000009584 -0.000020763 13 6 -0.000009531 -0.000009058 -0.000023011 14 6 0.000004409 -0.000003066 -0.000013481 15 6 -0.000019393 0.000027494 -0.000016361 16 1 -0.000004525 0.000009618 0.000024592 17 1 0.000001560 -0.000002825 -0.000023755 18 1 0.000002897 0.000002826 0.000028739 19 1 -0.000000089 0.000000752 -0.000007659 20 1 -0.000007416 0.000007198 -0.000011350 21 1 0.000001017 -0.000013217 -0.000001558 22 1 0.000001466 -0.000021407 -0.000005364 23 1 -0.000004811 0.000015892 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030857 RMS 0.000014218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249102 RMS 0.000030276 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.64233 0.00140 0.00601 0.01023 0.01202 Eigenvalues --- 0.01279 0.01357 0.01562 0.01889 0.02232 Eigenvalues --- 0.02742 0.02825 0.03147 0.03854 0.04209 Eigenvalues --- 0.04404 0.04510 0.04718 0.05247 0.06456 Eigenvalues --- 0.07744 0.08508 0.08668 0.08706 0.09425 Eigenvalues --- 0.10568 0.10693 0.11034 0.11254 0.12702 Eigenvalues --- 0.14131 0.14928 0.17231 0.17938 0.19164 Eigenvalues --- 0.24675 0.26323 0.29662 0.31603 0.31994 Eigenvalues --- 0.32098 0.32977 0.33664 0.35322 0.35452 Eigenvalues --- 0.36084 0.36160 0.36470 0.38944 0.39845 Eigenvalues --- 0.41591 0.42183 0.44221 0.47918 0.49190 Eigenvalues --- 0.56029 0.61866 0.65246 0.72696 0.97262 Eigenvalues --- 1.17486 1.18484 1.662711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.35074 -0.02526 -0.01051 -0.00526 0.01526 R6 R7 R8 R9 R10 1 0.15067 -0.01151 -0.00333 -0.01114 -0.01079 R11 R12 R13 R14 R15 1 -0.27548 -0.05464 -0.00920 0.28962 -0.00161 R16 R17 R18 R19 R20 1 -0.29236 -0.00164 -0.05306 -0.01712 0.03081 R21 R22 R23 R24 A1 1 0.00050 -0.00134 -0.00051 0.04763 0.01721 A2 A3 A4 A5 A6 1 0.05976 -0.00525 0.01206 0.03480 -0.00346 A7 A8 A9 A10 A11 1 0.32409 0.01166 -0.02342 0.01176 0.00441 A12 A13 A14 A15 A16 1 -0.01748 0.01318 -0.05330 0.00517 0.02219 A17 A18 A19 A20 A21 1 0.01054 0.01783 0.00556 -0.02102 0.02759 A22 A23 A24 A25 A26 1 -0.02750 0.00378 0.00921 0.02092 0.01041 A27 A28 A29 A30 A31 1 0.02118 0.00581 -0.02650 0.00816 -0.01559 A32 A33 A34 A35 A36 1 0.00486 0.03257 -0.04576 0.04424 -0.02016 A37 A38 A39 D1 D2 1 -0.00084 -0.01492 0.50124 -0.03521 -0.12458 D3 D4 D5 D6 D7 1 0.11297 0.02360 -0.04254 -0.04162 0.10172 D8 D9 D10 D11 D12 1 0.10264 -0.03589 0.07465 0.01632 0.00168 D13 D14 D15 D16 D17 1 -0.07136 -0.08600 0.14563 0.04304 0.04382 D18 D19 D20 D21 D22 1 -0.02825 -0.03982 -0.11034 -0.09657 -0.00019 D23 D24 D25 D26 D27 1 0.01358 0.11873 0.08197 0.06200 0.00988 D28 D29 D30 D31 D32 1 -0.02688 -0.04685 -0.01191 0.01415 -0.02828 D33 D34 D35 D36 D37 1 -0.00222 0.11597 -0.00171 0.09294 -0.02473 D38 D39 D40 D41 D42 1 -0.09583 -0.06516 -0.07107 0.01997 0.05064 D43 D44 D45 D46 D47 1 0.04474 -0.01642 0.03466 0.06474 -0.04575 D48 D49 D50 D51 D52 1 0.00533 0.03541 -0.04724 0.00384 0.03392 D53 D54 D55 1 0.09057 0.01797 0.05083 Angle between quadratic step and forces= 80.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046785 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66175 -0.00002 0.00000 -0.00008 -0.00008 2.66167 R2 2.06529 0.00000 0.00000 0.00001 0.00001 2.06530 R3 2.81409 0.00000 0.00000 0.00003 0.00003 2.81412 R4 2.06539 -0.00002 0.00000 -0.00008 -0.00008 2.06530 R5 2.81419 -0.00001 0.00000 -0.00006 -0.00006 2.81412 R6 4.22080 -0.00007 0.00000 -0.00300 -0.00300 4.21780 R7 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R8 2.66257 0.00001 0.00000 0.00001 0.00001 2.66257 R9 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R10 2.66254 0.00001 0.00000 0.00004 0.00004 2.66257 R11 2.63255 -0.00001 0.00000 -0.00006 -0.00006 2.63249 R12 2.81672 -0.00001 0.00000 -0.00004 -0.00004 2.81668 R13 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R14 2.64038 0.00000 0.00000 0.00002 0.00002 2.64039 R15 2.07985 0.00000 0.00000 0.00001 0.00001 2.07987 R16 2.63253 -0.00001 0.00000 -0.00004 -0.00004 2.63249 R17 2.07988 0.00000 0.00000 -0.00001 -0.00001 2.07987 R18 2.81667 -0.00001 0.00000 0.00001 0.00001 2.81668 R19 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 R20 2.87795 -0.00001 0.00000 0.00002 0.00002 2.87797 R21 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R22 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R23 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R24 2.12099 -0.00003 0.00000 0.00008 0.00008 2.12107 A1 2.20166 0.00000 0.00000 0.00006 0.00006 2.20172 A2 1.86753 -0.00001 0.00000 -0.00005 -0.00005 1.86748 A3 2.10314 0.00001 0.00000 0.00008 0.00008 2.10323 A4 2.20183 -0.00001 0.00000 -0.00010 -0.00010 2.20172 A5 1.86738 0.00003 0.00000 0.00010 0.00010 1.86748 A6 2.10303 -0.00002 0.00000 0.00019 0.00019 2.10323 A7 1.82455 -0.00012 0.00000 0.00093 0.00093 1.82548 A8 2.35216 0.00000 0.00000 -0.00002 -0.00002 2.35214 A9 1.90275 0.00000 0.00000 0.00000 0.00000 1.90274 A10 2.02825 0.00000 0.00000 0.00002 0.00002 2.02827 A11 2.35207 0.00001 0.00000 0.00006 0.00006 2.35214 A12 1.90281 -0.00002 0.00000 -0.00006 -0.00006 1.90274 A13 2.02827 0.00001 0.00000 0.00000 0.00000 2.02827 A14 1.88428 0.00000 0.00000 0.00001 0.00001 1.88429 A15 2.09289 0.00000 0.00000 0.00011 0.00011 2.09300 A16 2.09401 0.00000 0.00000 -0.00009 -0.00009 2.09392 A17 2.02914 0.00000 0.00000 -0.00005 -0.00005 2.02909 A18 2.06316 0.00000 0.00000 0.00010 0.00010 2.06326 A19 2.10723 0.00000 0.00000 -0.00006 -0.00006 2.10717 A20 2.10020 0.00000 0.00000 -0.00008 -0.00008 2.10012 A21 2.06330 0.00000 0.00000 -0.00004 -0.00004 2.06326 A22 2.10006 0.00000 0.00000 0.00006 0.00006 2.10012 A23 2.10711 0.00000 0.00000 0.00006 0.00006 2.10717 A24 2.09307 -0.00001 0.00000 -0.00007 -0.00007 2.09300 A25 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A26 2.02906 0.00000 0.00000 0.00003 0.00003 2.02909 A27 1.98191 0.00001 0.00000 0.00009 0.00009 1.98199 A28 1.92131 -0.00001 0.00000 -0.00001 -0.00001 1.92130 A29 1.87563 0.00000 0.00000 -0.00015 -0.00015 1.87548 A30 1.91894 -0.00001 0.00000 -0.00005 -0.00005 1.91889 A31 1.90382 0.00000 0.00000 -0.00005 -0.00005 1.90376 A32 1.85752 0.00001 0.00000 0.00019 0.00019 1.85771 A33 1.98204 -0.00001 0.00000 -0.00005 -0.00005 1.98199 A34 1.87532 0.00000 0.00000 0.00016 0.00016 1.87548 A35 1.92121 0.00001 0.00000 0.00009 0.00009 1.92130 A36 1.90375 0.00002 0.00000 0.00001 0.00001 1.90376 A37 1.91896 -0.00003 0.00000 -0.00007 -0.00007 1.91889 A38 1.85786 0.00001 0.00000 -0.00015 -0.00015 1.85771 A39 1.74417 -0.00025 0.00000 0.00014 0.00014 1.74431 D1 -0.00037 -0.00001 0.00000 0.00037 0.00037 0.00000 D2 -2.64804 -0.00001 0.00000 -0.00010 -0.00010 -2.64814 D3 2.64756 0.00000 0.00000 0.00058 0.00058 2.64814 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 -3.12636 0.00001 0.00000 0.00046 0.00046 -3.12590 D6 0.00546 0.00000 0.00000 0.00015 0.00015 0.00561 D7 -0.44495 0.00001 0.00000 0.00066 0.00066 -0.44429 D8 2.68687 0.00001 0.00000 0.00035 0.00035 2.68723 D9 1.25860 -0.00006 0.00000 -0.00036 -0.00036 1.25824 D10 -2.43707 -0.00004 0.00000 0.00013 0.00013 -2.43695 D11 3.12632 0.00000 0.00000 -0.00042 -0.00042 3.12590 D12 -0.00526 0.00000 0.00000 -0.00035 -0.00035 -0.00561 D13 0.44504 -0.00001 0.00000 -0.00076 -0.00076 0.44429 D14 -2.68654 -0.00001 0.00000 -0.00069 -0.00069 -2.68723 D15 0.35136 -0.00007 0.00000 0.00004 0.00004 0.35139 D16 -0.00875 0.00000 0.00000 -0.00037 -0.00037 -0.00912 D17 3.12511 -0.00001 0.00000 -0.00062 -0.00062 3.12449 D18 0.00868 0.00000 0.00000 0.00045 0.00045 0.00912 D19 -3.12499 0.00000 0.00000 0.00050 0.00050 -3.12449 D20 0.58829 0.00001 0.00000 -0.00044 -0.00044 0.58785 D21 -2.72260 0.00000 0.00000 -0.00077 -0.00077 -2.72338 D22 -2.95299 0.00000 0.00000 -0.00052 -0.00052 -2.95351 D23 0.01930 -0.00001 0.00000 -0.00085 -0.00085 0.01845 D24 -0.56267 -0.00001 0.00000 0.00040 0.00040 -0.56227 D25 1.54428 0.00001 0.00000 0.00050 0.00050 1.54477 D26 -2.72266 0.00003 0.00000 0.00046 0.00046 -2.72220 D27 2.96425 -0.00001 0.00000 0.00048 0.00048 2.96473 D28 -1.21199 0.00002 0.00000 0.00058 0.00058 -1.21141 D29 0.80427 0.00004 0.00000 0.00054 0.00054 0.80481 D30 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D31 2.97178 0.00001 0.00000 0.00089 0.00089 2.97267 D32 -2.97337 0.00002 0.00000 0.00070 0.00070 -2.97267 D33 -0.00122 0.00002 0.00000 0.00122 0.00122 0.00000 D34 -0.58765 -0.00001 0.00000 -0.00019 -0.00019 -0.58785 D35 2.95358 -0.00001 0.00000 -0.00007 -0.00007 2.95351 D36 2.72409 -0.00001 0.00000 -0.00071 -0.00071 2.72338 D37 -0.01786 -0.00001 0.00000 -0.00059 -0.00059 -0.01845 D38 0.56212 0.00001 0.00000 0.00015 0.00015 0.56227 D39 2.72206 0.00000 0.00000 0.00014 0.00014 2.72220 D40 -1.54504 0.00001 0.00000 0.00027 0.00027 -1.54477 D41 -2.96477 0.00000 0.00000 0.00003 0.00003 -2.96474 D42 -0.80483 -0.00001 0.00000 0.00002 0.00002 -0.80481 D43 1.21125 0.00000 0.00000 0.00015 0.00015 1.21141 D44 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D45 -2.09062 -0.00001 0.00000 -0.00042 -0.00042 -2.09104 D46 2.16145 -0.00002 0.00000 -0.00021 -0.00021 2.16124 D47 -2.16099 0.00001 0.00000 -0.00025 -0.00025 -2.16124 D48 2.03133 0.00000 0.00000 -0.00043 -0.00043 2.03090 D49 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D50 2.09146 0.00001 0.00000 -0.00041 -0.00041 2.09104 D51 0.00060 -0.00001 0.00000 -0.00060 -0.00060 0.00000 D52 -2.03052 -0.00002 0.00000 -0.00038 -0.00038 -2.03090 D53 0.58982 0.00002 0.00000 0.00014 0.00014 0.58996 D54 -1.60639 0.00005 0.00000 0.00019 0.00019 -1.60621 D55 2.61706 0.00004 0.00000 0.00030 0.00030 2.61736 Item Value Threshold Converged? 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BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 21:27:02 2011.