Entering Link 1 = C:\G03W\l1.exe PID= 3720. 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 lsaldermaleic_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 am1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67433 1.30066 -0.00051 C 0.67433 1.30066 0.00041 H -1.38101 2.13121 -0.00072 H 1.38102 2.1312 0.00069 C -1.13653 -0.1236 0.00101 O -2.22298 -0.67079 0.00019 C 1.13652 -0.12361 -0.00048 O 2.22298 -0.67079 -0.00031 O 0. -0.95681 -0.00021 C -1.34267 1.82398 1.88753 C -0.64574 2.94179 1.62697 C 0.8036 2.92368 1.6327 C 1.47057 1.7643 1.75122 C 0.78162 0.45399 1.84495 C -0.68793 0.5368 2.22621 H -2.4429 1.81796 1.89505 H -1.14052 3.89789 1.40231 H 1.32363 3.88804 1.53785 H 2.57024 1.72791 1.75085 H 0.87982 -0.05595 0.84576 H -0.79489 0.38053 3.33623 H -1.24058 -0.30458 1.7274 H 1.31468 -0.19433 2.59168 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(3,10) 1.9135 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.7908 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.4092 calculate D2E/DX2 analytically ! ! R10 R(5,22) 1.739 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2165 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4092 calculate D2E/DX2 analytically ! ! R13 R(7,20) 0.8869 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3428 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4833 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4495 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3428 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0997 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4834 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1003 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5205 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(14,23) 1.1234 calculate D2E/DX2 analytically ! ! R26 R(15,21) 1.1261 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.1235 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3936 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) 130.3937 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(1,5,6) 134.7108 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 108.2667 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 117.0222 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 134.7106 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 108.2668 calculate D2E/DX2 analytically ! ! A12 A(2,7,20) 80.6504 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 117.0226 calculate D2E/DX2 analytically ! ! A14 A(8,7,20) 107.0189 calculate D2E/DX2 analytically ! ! A15 A(9,7,20) 79.134 calculate D2E/DX2 analytically ! ! A16 A(5,9,7) 107.5083 calculate D2E/DX2 analytically ! ! A17 A(11,10,15) 122.5199 calculate D2E/DX2 analytically ! ! A18 A(11,10,16) 121.6599 calculate D2E/DX2 analytically ! ! A19 A(15,10,16) 115.7899 calculate D2E/DX2 analytically ! ! A20 A(10,11,12) 120.5175 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 121.996 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 117.4865 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 120.5173 calculate D2E/DX2 analytically ! ! A24 A(11,12,18) 117.4858 calculate D2E/DX2 analytically ! ! A25 A(13,12,18) 121.9968 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 122.5187 calculate D2E/DX2 analytically ! ! A27 A(12,13,19) 121.6658 calculate D2E/DX2 analytically ! ! A28 A(14,13,19) 115.7854 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 114.6222 calculate D2E/DX2 analytically ! ! A30 A(13,14,20) 107.6654 calculate D2E/DX2 analytically ! ! A31 A(13,14,23) 109.353 calculate D2E/DX2 analytically ! ! A32 A(15,14,20) 109.3564 calculate D2E/DX2 analytically ! ! A33 A(15,14,23) 108.8662 calculate D2E/DX2 analytically ! ! A34 A(20,14,23) 106.6834 calculate D2E/DX2 analytically ! ! A35 A(10,15,14) 114.622 calculate D2E/DX2 analytically ! ! A36 A(10,15,21) 107.6724 calculate D2E/DX2 analytically ! ! A37 A(10,15,22) 109.3529 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 109.3557 calculate D2E/DX2 analytically ! ! A39 A(14,15,22) 108.8641 calculate D2E/DX2 analytically ! ! A40 A(21,15,22) 106.6793 calculate D2E/DX2 analytically ! ! A41 A(7,20,14) 155.0143 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0314 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -179.97 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.9395 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) 0.1346 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) 179.9511 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 179.9926 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) -0.0745 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,20) -75.2692 calculate D2E/DX2 analytically ! ! D12 D(4,2,7,8) 0.0475 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,9) 179.9804 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,20) 104.7857 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,7) 0.0817 calculate D2E/DX2 analytically ! ! D16 D(6,5,9,7) 179.9353 calculate D2E/DX2 analytically ! ! D17 D(2,7,9,5) -0.0093 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,5) 179.9372 calculate D2E/DX2 analytically ! ! D19 D(20,7,9,5) 76.248 calculate D2E/DX2 analytically ! ! D20 D(2,7,20,14) -41.7539 calculate D2E/DX2 analytically ! ! D21 D(8,7,20,14) 92.2936 calculate D2E/DX2 analytically ! ! D22 D(9,7,20,14) -152.5513 calculate D2E/DX2 analytically ! ! D23 D(15,10,11,12) 1.657 calculate D2E/DX2 analytically ! ! D24 D(15,10,11,17) -178.3835 calculate D2E/DX2 analytically ! ! D25 D(16,10,11,12) 179.568 calculate D2E/DX2 analytically ! ! D26 D(16,10,11,17) -0.4725 calculate D2E/DX2 analytically ! ! D27 D(11,10,15,14) -18.0222 calculate D2E/DX2 analytically ! ! D28 D(11,10,15,21) 103.8925 calculate D2E/DX2 analytically ! ! D29 D(11,10,15,22) -140.5653 calculate D2E/DX2 analytically ! ! D30 D(16,10,15,14) 163.9525 calculate D2E/DX2 analytically ! ! D31 D(16,10,15,21) -74.1327 calculate D2E/DX2 analytically ! ! D32 D(16,10,15,22) 41.4095 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 7.4076 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,18) -172.5437 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -172.5537 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,18) 7.495 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 1.6565 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,19) 179.5739 calculate D2E/DX2 analytically ! ! D39 D(18,12,13,14) -178.3944 calculate D2E/DX2 analytically ! ! D40 D(18,12,13,19) -0.477 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) -18.0217 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,20) 103.889 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,23) -140.5677 calculate D2E/DX2 analytically ! ! D44 D(19,13,14,15) 163.9468 calculate D2E/DX2 analytically ! ! D45 D(19,13,14,20) -74.1425 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,23) 41.4008 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,10) 24.9095 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,21) -96.0837 calculate D2E/DX2 analytically ! ! D49 D(13,14,15,22) 147.7166 calculate D2E/DX2 analytically ! ! D50 D(20,14,15,10) -96.0754 calculate D2E/DX2 analytically ! ! D51 D(20,14,15,21) 142.9314 calculate D2E/DX2 analytically ! ! D52 D(20,14,15,22) 26.7317 calculate D2E/DX2 analytically ! ! D53 D(23,14,15,10) 147.7184 calculate D2E/DX2 analytically ! ! D54 D(23,14,15,21) 26.7252 calculate D2E/DX2 analytically ! ! D55 D(23,14,15,22) -89.4745 calculate D2E/DX2 analytically ! ! D56 D(13,14,20,7) -1.1421 calculate D2E/DX2 analytically ! ! D57 D(15,14,20,7) 123.9806 calculate D2E/DX2 analytically ! ! D58 D(23,14,20,7) -118.4336 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 136 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 -0.674327 1.300663 -0.000507 2 6 0 0.674328 1.300661 0.000406 3 1 0 -1.381014 2.131207 -0.000722 4 1 0 1.381018 2.131203 0.000692 5 6 0 -1.136526 -0.123603 0.001015 6 8 0 -2.222980 -0.670788 0.000193 7 6 0 1.136524 -0.123606 -0.000477 8 8 0 2.222981 -0.670787 -0.000312 9 8 0 -0.000001 -0.956813 -0.000205 10 6 0 -1.342666 1.823983 1.887527 11 6 0 -0.645743 2.941791 1.626973 12 6 0 0.803602 2.923684 1.632703 13 6 0 1.470571 1.764304 1.751224 14 6 0 0.781623 0.453991 1.844946 15 6 0 -0.687928 0.536799 2.226209 16 1 0 -2.442897 1.817959 1.895050 17 1 0 -1.140523 3.897890 1.402307 18 1 0 1.323627 3.888043 1.537848 19 1 0 2.570236 1.727912 1.750853 20 1 0 0.879820 -0.055954 0.845763 21 1 0 -0.794888 0.380530 3.336231 22 1 0 -1.240577 -0.304584 1.727399 23 1 0 1.314679 -0.194328 2.591685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090509 2.216808 0.000000 4 H 2.216809 1.090509 2.762033 0.000000 5 C 1.497385 2.303849 2.268027 3.379671 0.000000 6 O 2.506979 3.504426 2.925762 4.565080 1.216468 7 C 2.303850 1.497386 3.379672 2.268026 2.273050 8 O 3.504427 2.506978 4.565080 2.925757 3.403777 9 O 2.356038 2.356037 3.382760 3.382759 1.409230 10 C 2.070075 2.811290 1.913464 3.327610 2.719285 11 C 2.311451 2.661129 1.961393 2.722058 3.504460 12 C 2.736027 2.305495 2.840537 1.903916 3.963895 13 C 2.807866 1.978467 3.366820 1.790810 3.663929 14 C 2.498468 2.032411 3.300992 2.563902 2.722681 15 C 2.354131 2.719085 2.825195 3.431558 2.364077 16 H 2.643590 3.684340 2.195375 4.278907 3.010587 17 H 2.988446 3.464766 2.268809 3.382880 4.258643 18 H 3.612879 3.078939 3.573340 2.335087 4.950506 19 H 3.711737 2.615545 4.340857 2.154053 4.497791 20 H 2.229788 1.611602 3.257543 2.397708 2.187196 21 H 3.463380 3.759384 3.813617 4.350316 3.390359 22 H 2.425513 3.037463 2.989850 3.973329 1.738961 23 H 3.593132 3.059374 4.404027 3.482203 3.567209 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 3.249748 3.674785 4.743590 3.619269 0.000000 11 C 4.264365 3.901503 4.891661 4.273617 1.342790 12 C 4.974487 3.473340 4.195426 4.286073 2.425025 13 C 4.757951 2.596969 3.092519 3.554513 2.817169 14 C 3.700795 1.966001 2.597617 2.450691 2.528101 15 C 2.961384 2.953454 3.858633 2.767858 1.483317 16 H 3.135715 4.491654 5.617532 4.154406 1.100273 17 H 4.900046 4.829614 5.844083 5.180344 2.139483 18 H 5.977102 4.300556 4.894662 5.252640 3.389946 19 H 5.638571 2.924176 2.990138 4.108536 3.916466 20 H 3.274199 0.886903 1.702335 1.517002 3.091744 21 H 3.778077 3.888204 4.620100 3.681323 2.117159 22 H 2.020510 2.944303 3.887844 2.224646 2.137021 23 H 4.411108 2.599239 2.787557 3.004607 3.410410 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 3.453129 3.082747 2.117117 1.126078 2.171364 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 3.822193 3.301946 2.137034 1.123425 2.162997 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 3.956387 4.474864 4.028779 2.618944 0.000000 21 H 2.618995 4.028814 4.474923 3.956377 3.032754 22 H 2.445172 4.216216 4.918251 4.319014 2.309802 23 H 4.319025 4.918219 4.216208 2.445082 1.804575 21 22 23 21 H 0.000000 22 H 1.804539 0.000000 23 H 2.309781 2.699719 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 -0.029211 -0.684948 -1.015946 2 6 0 -0.059125 0.663110 -0.989226 3 1 0 -0.744438 -1.399727 -1.424299 4 1 0 -0.805485 1.361097 -1.369978 5 6 0 1.233352 -1.132594 -0.346834 6 8 0 1.738949 -2.213034 -0.108471 7 6 0 1.184373 1.139534 -0.304465 8 8 0 1.641997 2.231057 -0.023482 9 8 0 1.942210 0.011906 0.069783 10 6 0 -1.371299 -1.409826 0.383541 11 6 0 -2.246385 -0.717387 -0.363344 12 6 0 -2.264858 0.731370 -0.321850 13 6 0 -1.315586 1.406542 0.346044 14 6 0 -0.192097 0.728575 1.037773 15 6 0 -0.413817 -0.751597 1.305599 16 1 0 -1.345518 -2.509735 0.371879 17 1 0 -2.970173 -1.215491 -1.024730 18 1 0 -3.079718 1.244014 -0.853461 19 1 0 -1.307428 2.506119 0.384138 20 1 0 0.728753 0.859157 0.402921 21 1 0 -0.800903 -0.887228 2.354302 22 1 0 0.575362 -1.281892 1.255896 23 1 0 0.012218 1.247579 2.012952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258751 1.0917736 0.7467949 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 452.5750503045 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= 0.108D+01 DiagD=T ESCF= 43.775973 Diff= 0.394D+02 RMSDP= 0.188D+00. It= 2 PL= 0.977D-01 DiagD=T ESCF= 15.230489 Diff=-0.285D+02 RMSDP= 0.970D-02. It= 3 PL= 0.407D-01 DiagD=F ESCF= 12.959598 Diff=-0.227D+01 RMSDP= 0.557D-02. It= 4 PL= 0.129D-01 DiagD=F ESCF= 12.404265 Diff=-0.555D+00 RMSDP= 0.148D-02. It= 5 PL= 0.576D-02 DiagD=F ESCF= 12.531821 Diff= 0.128D+00 RMSDP= 0.782D-03. It= 6 PL= 0.326D-02 DiagD=F ESCF= 12.521078 Diff=-0.107D-01 RMSDP= 0.979D-03. It= 7 PL= 0.151D-02 DiagD=F ESCF= 12.509256 Diff=-0.118D-01 RMSDP= 0.218D-03. It= 8 PL= 0.109D-02 DiagD=F ESCF= 12.513440 Diff= 0.418D-02 RMSDP= 0.143D-03. It= 9 PL= 0.771D-03 DiagD=F ESCF= 12.513113 Diff=-0.328D-03 RMSDP= 0.299D-03. It= 10 PL= 0.174D-03 DiagD=F ESCF= 12.512232 Diff=-0.881D-03 RMSDP= 0.277D-04. It= 11 PL= 0.140D-03 DiagD=F ESCF= 12.512773 Diff= 0.542D-03 RMSDP= 0.148D-04. It= 12 PL= 0.689D-04 DiagD=F ESCF= 12.512770 Diff=-0.345D-05 RMSDP= 0.252D-04. It= 13 PL= 0.153D-04 DiagD=F ESCF= 12.512763 Diff=-0.659D-05 RMSDP= 0.422D-05. It= 14 PL= 0.167D-04 DiagD=F ESCF= 12.512766 Diff= 0.308D-05 RMSDP= 0.281D-05. It= 15 PL= 0.111D-04 DiagD=F ESCF= 12.512766 Diff=-0.121D-06 RMSDP= 0.678D-05. It= 16 PL= 0.220D-05 DiagD=F ESCF= 12.512766 Diff=-0.426D-06 RMSDP= 0.414D-06. It= 17 PL= 0.230D-05 DiagD=F ESCF= 12.512766 Diff= 0.285D-06 RMSDP= 0.197D-06. It= 18 PL= 0.906D-06 DiagD=F ESCF= 12.512766 Diff=-0.611D-09 RMSDP= 0.236D-06. It= 19 PL= 0.366D-06 DiagD=F ESCF= 12.512766 Diff=-0.637D-09 RMSDP= 0.684D-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= 1.7609093815D-04 Max difference between analytic and numerical forces: I= 23 Difference= 1.2207729004D-04 Energy= 0.459844680370 NIter= 20. Dipole moment= -2.222387 -0.153314 -0.079815 ********************************************************************** 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 -- -1.74516 -1.48604 -1.47256 -1.37710 -1.25657 Alpha occ. eigenvalues -- -1.22225 -1.19714 -1.01405 -0.90036 -0.88644 Alpha occ. eigenvalues -- -0.83876 -0.83284 -0.72121 -0.69062 -0.67191 Alpha occ. eigenvalues -- -0.64694 -0.63663 -0.60708 -0.59196 -0.58127 Alpha occ. eigenvalues -- -0.57553 -0.55834 -0.55200 -0.54719 -0.50637 Alpha occ. eigenvalues -- -0.47911 -0.46630 -0.45528 -0.45200 -0.43653 Alpha occ. eigenvalues -- -0.42690 -0.41941 -0.36724 -0.34121 Alpha virt. eigenvalues -- -0.02960 -0.02758 0.01329 0.04199 0.05315 Alpha virt. eigenvalues -- 0.05833 0.07655 0.09132 0.09790 0.10025 Alpha virt. eigenvalues -- 0.10795 0.11508 0.12150 0.12495 0.13206 Alpha virt. eigenvalues -- 0.13395 0.14028 0.14418 0.14549 0.14947 Alpha virt. eigenvalues -- 0.15128 0.15301 0.17056 0.17451 0.18311 Alpha virt. eigenvalues -- 0.18493 0.22029 0.22250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.237891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243563 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.800403 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.789703 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.660674 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.273689 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 3.597888 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.337287 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.299304 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.093329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.175925 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150756 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 4.133524 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.170166 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178992 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851050 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855432 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853288 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 0.844242 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.836622 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.880814 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861121 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874336 Mulliken atomic charges: 1 1 C -0.237891 2 C -0.243563 3 H 0.199597 4 H 0.210297 5 C 0.339326 6 O -0.273689 7 C 0.402112 8 O -0.337287 9 O -0.299304 10 C -0.093329 11 C -0.175925 12 C -0.150756 13 C -0.133524 14 C -0.170166 15 C -0.178992 16 H 0.148950 17 H 0.144568 18 H 0.146712 19 H 0.155758 20 H 0.163378 21 H 0.119186 22 H 0.138879 23 H 0.125664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038294 2 C -0.033266 3 H 0.000000 4 H 0.000000 5 C 0.339326 6 O -0.273689 7 C 0.565490 8 O -0.337287 9 O -0.299304 10 C 0.055621 11 C -0.031357 12 C -0.004044 13 C 0.022234 14 C -0.044502 15 C 0.079073 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 -0.278195 2 C -0.175993 3 H 0.167915 4 H 0.178565 5 C 1.160630 6 O -0.738440 7 C 1.541113 8 O -0.883746 9 O -0.835550 10 C -0.059043 11 C -0.259449 12 C -0.131352 13 C -0.182361 14 C -0.061756 15 C -0.166750 16 H 0.131385 17 H 0.138517 18 H 0.142989 19 H 0.142748 20 H -0.063265 21 H 0.079388 22 H 0.098645 23 H 0.054310 Sum of APT charges= 0.00030 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.110280 2 C 0.002572 3 H 0.000000 4 H 0.000000 5 C 1.160630 6 O -0.738440 7 C 1.477848 8 O -0.883746 9 O -0.835550 10 C 0.072342 11 C -0.120933 12 C 0.011636 13 C -0.039613 14 C -0.007446 15 C 0.011283 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= 0.00030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044192432 -0.012652471 -0.086713500 2 6 0.009211417 0.053421886 -0.165710415 3 1 -0.008599735 -0.003653610 -0.044133526 4 1 0.008229741 0.001428125 -0.057062042 5 6 -0.008035829 -0.000420233 -0.050393642 6 8 -0.018308182 -0.009700589 -0.014124724 7 6 0.103430411 -0.031044000 -0.349914724 8 8 0.088253123 -0.043582389 -0.052302273 9 8 -0.077042344 -0.078795624 -0.076848420 10 6 -0.018372793 -0.010082898 0.043822977 11 6 0.035203170 0.054329449 0.042987803 12 6 -0.033998574 0.056717266 0.051694771 13 6 0.028333401 -0.000673141 0.056643454 14 6 -0.007874011 0.026761526 0.223777138 15 6 0.006195028 0.001535806 0.057949059 16 1 -0.003241613 -0.000377234 0.002624995 17 1 -0.000309896 0.001565377 0.000964230 18 1 0.000630170 0.001172148 0.000133137 19 1 0.003768058 -0.001012014 0.002392301 20 1 -0.063799661 0.007203608 0.377885127 21 1 0.001252599 -0.001101798 0.001384069 22 1 -0.001985882 -0.007917492 0.033673222 23 1 0.001253833 -0.003121695 0.001270981 ------------------------------------------------------------------- Cartesian Forces: Max 0.377885127 RMS 0.079408168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.471397227 RMS 0.063242054 Search for a saddle point. Step number 1 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03950 0.00227 0.00409 0.01207 0.01514 Eigenvalues --- 0.01546 0.01838 0.02059 0.02490 0.02629 Eigenvalues --- 0.02918 0.03141 0.03378 0.03967 0.04477 Eigenvalues --- 0.05072 0.05715 0.06249 0.07668 0.07780 Eigenvalues --- 0.07916 0.09282 0.10358 0.11040 0.11420 Eigenvalues --- 0.11660 0.11731 0.11851 0.13296 0.14209 Eigenvalues --- 0.15360 0.16211 0.18816 0.21583 0.23351 Eigenvalues --- 0.25665 0.27293 0.29522 0.32366 0.33131 Eigenvalues --- 0.33592 0.35298 0.35412 0.35881 0.36851 Eigenvalues --- 0.36907 0.37193 0.38597 0.41142 0.42588 Eigenvalues --- 0.44462 0.47769 0.50759 0.53712 0.63839 Eigenvalues --- 0.67380 0.72869 0.77607 0.89395 1.16432 Eigenvalues --- 1.21703 1.31234 2.080531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11583 -0.01224 -0.02556 -0.13619 0.02417 R6 R7 R8 R9 R10 1 -0.01421 0.03520 0.00190 -0.01373 0.01797 R11 R12 R13 R14 R15 1 -0.00409 -0.00468 -0.01039 0.05346 -0.00227 R16 R17 R18 R19 R20 1 0.00298 -0.09589 -0.00038 0.07033 -0.00006 R21 R22 R23 R24 R25 1 0.03580 0.00152 -0.02057 0.00413 -0.00440 R26 R27 A1 A2 A3 1 -0.00314 -0.00844 -0.03712 0.03477 0.00261 A4 A5 A6 A7 A8 1 -0.11782 -0.08497 0.20243 -0.00497 0.00329 A9 A10 A11 A12 A13 1 0.00160 -0.03807 0.04982 -0.02108 -0.01175 A14 A15 A16 A17 A18 1 0.05262 -0.02978 -0.00299 0.02824 -0.01509 A19 A20 A21 A22 A23 1 -0.01681 -0.02606 -0.00786 0.03387 0.00224 A24 A25 A26 A27 A28 1 0.02308 -0.02526 0.02713 -0.02529 0.00203 A29 A30 A31 A32 A33 1 -0.02141 -0.04922 0.03373 0.01094 0.01856 A34 A35 A36 A37 A38 1 0.00891 -0.00959 0.02099 -0.04505 0.02958 A39 A40 A41 D1 D2 1 -0.00930 0.01570 -0.05804 -0.15709 0.23583 D3 D4 D5 D6 D7 1 -0.35214 0.04078 0.00906 -0.02582 -0.16535 D8 D9 D10 D11 D12 1 -0.20023 -0.03990 -0.04303 0.01020 0.31177 D13 D14 D15 D16 D17 1 0.30864 0.36187 -0.00178 -0.02962 0.02608 D18 D19 D20 D21 D22 1 0.02355 -0.02227 0.09576 0.05378 0.03048 D23 D24 D25 D26 D27 1 0.17541 0.09810 0.04934 -0.02798 -0.16975 D28 D29 D30 D31 D32 1 -0.12263 -0.11619 -0.05054 -0.00342 0.00302 D33 D34 D35 D36 D37 1 -0.00737 -0.08589 0.06656 -0.01196 -0.16641 D38 D39 D40 D41 D42 1 -0.03263 -0.08425 0.04954 0.16220 0.12576 D43 D44 D45 D46 D47 1 0.12720 0.03632 -0.00012 0.00132 -0.00887 D48 D49 D50 D51 D52 1 -0.05156 -0.08150 0.06142 0.01873 -0.01122 D53 D54 D55 D56 D57 1 0.03432 -0.00837 -0.03831 0.07356 0.02188 D58 1 0.05444 RFO step: Lambda0=3.311903310D-02 Lambda=-3.91028393D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.03140460 RMS(Int)= 0.00070448 Iteration 2 RMS(Cart)= 0.00088535 RMS(Int)= 0.00039310 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00039310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54859 0.08473 0.00000 0.03157 0.03175 2.58034 R2 2.06076 -0.00534 0.00000 -0.00374 -0.00380 2.05696 R3 2.82965 0.02062 0.00000 -0.00663 -0.00675 2.82290 R4 2.06076 -0.02035 0.00000 -0.03167 -0.03158 2.02918 R5 2.82965 -0.00772 0.00000 0.01789 0.01817 2.84782 R6 3.61592 0.06009 0.00000 0.03792 0.03835 3.65427 R7 3.38414 0.21684 0.00000 0.09944 0.09892 3.48306 R8 2.29879 0.02072 0.00000 0.00316 0.00316 2.30195 R9 2.66306 -0.00718 0.00000 -0.00129 -0.00157 2.66149 R10 3.28616 0.16550 0.00000 0.05963 0.05938 3.34554 R11 2.29879 0.09842 0.00000 0.00689 0.00689 2.30568 R12 2.66305 0.12097 0.00000 0.01587 0.01580 2.67885 R13 1.67600 0.47140 0.00000 0.12993 0.13024 1.80624 R14 2.53750 0.04141 0.00000 0.01572 0.01570 2.55321 R15 2.80306 0.04240 0.00000 0.00640 0.00655 2.80961 R16 2.07922 0.00326 0.00000 0.00134 0.00134 2.08055 R17 2.73910 -0.02231 0.00000 -0.02470 -0.02473 2.71437 R18 2.07819 0.00130 0.00000 -0.00001 -0.00001 2.07818 R19 2.53749 0.05582 0.00000 0.01975 0.01971 2.55720 R20 2.07819 0.00131 0.00000 0.00034 0.00034 2.07853 R21 2.80314 0.10549 0.00000 0.01926 0.01914 2.82228 R22 2.07920 0.00380 0.00000 0.00052 0.00052 2.07972 R23 2.87325 -0.01569 0.00000 -0.00680 -0.00673 2.86653 R24 2.12798 0.15919 0.00000 0.03432 0.03458 2.16256 R25 2.12297 0.00324 0.00000 -0.00238 -0.00238 2.12058 R26 2.12794 0.00140 0.00000 -0.00128 -0.00128 2.12666 R27 2.12303 0.04713 0.00000 0.01448 0.01440 2.13742 A1 2.27580 0.00107 0.00000 -0.00802 -0.00834 2.26746 A2 1.88459 0.02723 0.00000 0.01331 0.01351 1.89810 A3 2.12280 -0.02835 0.00000 -0.00524 -0.00560 2.11719 A4 2.27580 0.05169 0.00000 -0.02216 -0.02314 2.25266 A5 1.88459 -0.01604 0.00000 -0.02325 -0.02355 1.86105 A6 2.12280 -0.03562 0.00000 0.04534 0.04414 2.16693 A7 2.35115 0.00828 0.00000 -0.00120 -0.00119 2.34996 A8 1.88961 -0.01571 0.00000 0.00299 0.00290 1.89251 A9 2.04242 0.00738 0.00000 -0.00182 -0.00180 2.04063 A10 2.35114 0.03306 0.00000 -0.00489 -0.00485 2.34629 A11 1.88961 -0.01275 0.00000 0.00910 0.00933 1.89894 A12 1.40762 -0.09817 0.00000 -0.02277 -0.02277 1.38485 A13 2.04243 -0.02030 0.00000 -0.00420 -0.00451 2.03792 A14 1.86783 0.03474 0.00000 0.01662 0.01683 1.88466 A15 1.38115 0.08387 0.00000 0.01887 0.01923 1.40038 A16 1.87637 0.01722 0.00000 -0.00218 -0.00227 1.87410 A17 2.13838 0.00833 0.00000 0.00521 0.00477 2.14314 A18 2.12337 -0.00295 0.00000 -0.00193 -0.00196 2.12141 A19 2.02091 -0.00576 0.00000 -0.00430 -0.00432 2.01660 A20 2.10343 -0.00897 0.00000 -0.00571 -0.00610 2.09733 A21 2.12923 0.00480 0.00000 -0.00270 -0.00265 2.12658 A22 2.05053 0.00415 0.00000 0.00839 0.00843 2.05896 A23 2.10342 -0.00497 0.00000 0.00308 0.00266 2.10609 A24 2.05051 0.00251 0.00000 0.00503 0.00511 2.05563 A25 2.12925 0.00247 0.00000 -0.00809 -0.00800 2.12124 A26 2.13835 0.03270 0.00000 0.00660 0.00605 2.14441 A27 2.12347 -0.01441 0.00000 -0.00565 -0.00576 2.11770 A28 2.02084 -0.01717 0.00000 0.00033 0.00022 2.02105 A29 2.00054 -0.05013 0.00000 -0.00520 -0.00558 1.99496 A30 1.87912 0.06139 0.00000 -0.00776 -0.00764 1.87148 A31 1.90857 0.01134 0.00000 0.01148 0.01139 1.91996 A32 1.90863 -0.03073 0.00000 -0.01416 -0.01450 1.89413 A33 1.90007 0.04891 0.00000 0.01516 0.01529 1.91536 A34 1.86198 -0.04157 0.00000 0.00050 0.00071 1.86268 A35 2.00053 0.03548 0.00000 0.00101 0.00059 2.00112 A36 1.87924 -0.03601 0.00000 0.00170 0.00176 1.88100 A37 1.90857 0.00494 0.00000 -0.01249 -0.01241 1.89615 A38 1.90862 0.00877 0.00000 0.00858 0.00871 1.91733 A39 1.90004 -0.05443 0.00000 -0.01143 -0.01141 1.88863 A40 1.86190 0.04328 0.00000 0.01396 0.01389 1.87580 A41 2.70551 -0.01615 0.00000 -0.00086 -0.00021 2.70530 D1 -0.00055 0.02375 0.00000 -0.03362 -0.03243 -0.03298 D2 -3.14107 -0.01755 0.00000 0.04279 0.04182 -3.09925 D3 -3.14054 0.05444 0.00000 -0.06783 -0.06603 3.07662 D4 0.00213 0.01314 0.00000 0.00858 0.00822 0.01035 D5 -3.14068 -0.00082 0.00000 0.00125 0.00108 -3.13960 D6 -0.00229 -0.02052 0.00000 -0.01127 -0.01098 -0.01327 D7 0.00235 0.02660 0.00000 -0.02935 -0.02908 -0.02673 D8 3.14074 0.00691 0.00000 -0.04187 -0.04114 3.09960 D9 3.14146 -0.01374 0.00000 -0.01324 -0.01360 3.12786 D10 -0.00130 -0.00159 0.00000 -0.00322 -0.00296 -0.00426 D11 -1.31370 -0.05801 0.00000 -0.01257 -0.01245 -1.32615 D12 0.00083 -0.05075 0.00000 0.05515 0.05610 0.05693 D13 3.14125 -0.03860 0.00000 0.06518 0.06675 -3.07519 D14 1.82885 -0.09502 0.00000 0.05582 0.05725 1.88611 D15 0.00143 0.01909 0.00000 0.00900 0.00878 0.01020 D16 3.14046 0.00339 0.00000 -0.00098 -0.00085 3.13961 D17 -0.00016 -0.01130 0.00000 -0.00389 -0.00385 -0.00401 D18 3.14050 -0.00156 0.00000 0.00410 0.00467 -3.13802 D19 1.33078 -0.08224 0.00000 -0.02393 -0.02366 1.30712 D20 -0.72874 -0.06140 0.00000 0.01941 0.01923 -0.70951 D21 1.61083 -0.05059 0.00000 0.00933 0.00901 1.61984 D22 -2.66252 -0.05344 0.00000 0.00847 0.00844 -2.65408 D23 0.02892 0.03277 0.00000 0.05555 0.05558 0.08450 D24 -3.11338 0.01121 0.00000 0.02832 0.02843 -3.08495 D25 3.13405 0.01950 0.00000 0.02047 0.02038 -3.12875 D26 -0.00825 -0.00206 0.00000 -0.00675 -0.00678 -0.01502 D27 -0.31455 -0.02168 0.00000 -0.04575 -0.04585 -0.36040 D28 1.81327 -0.01358 0.00000 -0.03282 -0.03293 1.78034 D29 -2.45333 0.02061 0.00000 -0.02191 -0.02208 -2.47541 D30 2.86151 -0.00917 0.00000 -0.01263 -0.01263 2.84888 D31 -1.29386 -0.00107 0.00000 0.00031 0.00028 -1.29358 D32 0.72273 0.03312 0.00000 0.01121 0.01114 0.73387 D33 0.12929 -0.01441 0.00000 -0.00619 -0.00612 0.12316 D34 -3.01146 -0.01963 0.00000 -0.02942 -0.02960 -3.04105 D35 -3.01163 0.00620 0.00000 0.01984 0.02000 -2.99163 D36 0.13081 0.00098 0.00000 -0.00339 -0.00347 0.12734 D37 0.02891 -0.03366 0.00000 -0.05465 -0.05474 -0.02583 D38 3.13416 0.00448 0.00000 -0.01057 -0.01086 3.12330 D39 -3.11357 -0.02820 0.00000 -0.03035 -0.03037 3.13925 D40 -0.00833 0.00994 0.00000 0.01374 0.01351 0.00519 D41 -0.31454 0.06098 0.00000 0.06172 0.06156 -0.25298 D42 1.81320 0.03375 0.00000 0.03438 0.03402 1.84723 D43 -2.45337 0.02381 0.00000 0.03674 0.03660 -2.41677 D44 2.86141 0.02495 0.00000 0.02017 0.02005 2.88146 D45 -1.29403 -0.00228 0.00000 -0.00717 -0.00749 -1.30152 D46 0.72258 -0.01222 0.00000 -0.00480 -0.00491 0.71767 D47 0.43475 -0.03869 0.00000 -0.01483 -0.01478 0.41997 D48 -1.67698 -0.02287 0.00000 -0.02413 -0.02404 -1.70102 D49 2.57814 -0.04902 0.00000 -0.03917 -0.03904 2.53910 D50 -1.67683 -0.06100 0.00000 0.00935 0.00927 -1.66756 D51 2.49462 -0.04517 0.00000 0.00005 0.00001 2.49463 D52 0.46656 -0.07132 0.00000 -0.01499 -0.01499 0.45157 D53 2.57817 -0.02164 0.00000 0.00811 0.00805 2.58622 D54 0.46644 -0.00582 0.00000 -0.00119 -0.00121 0.46523 D55 -1.56162 -0.03197 0.00000 -0.01623 -0.01621 -1.57783 D56 -0.01993 -0.03341 0.00000 0.01525 0.01498 -0.00496 D57 2.16387 -0.07483 0.00000 -0.00527 -0.00564 2.15823 D58 -2.06706 -0.05607 0.00000 0.00553 0.00521 -2.06185 Item Value Threshold Converged? Maximum Force 0.471397 0.000450 NO RMS Force 0.063242 0.000300 NO Maximum Displacement 0.117685 0.001800 NO RMS Displacement 0.031801 0.001200 NO Predicted change in Energy=-1.057935D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665009 1.277911 -0.007530 2 6 0 0.700423 1.286429 -0.008116 3 1 0 -1.368659 2.108206 -0.025216 4 1 0 1.371945 2.123092 -0.053841 5 6 0 -1.136424 -0.139495 -0.022107 6 8 0 -2.228965 -0.678168 -0.028924 7 6 0 1.140697 -0.154507 -0.038330 8 8 0 2.223397 -0.716507 -0.062589 9 8 0 -0.009215 -0.983446 -0.049216 10 6 0 -1.339375 1.832495 1.888562 11 6 0 -0.644617 2.968518 1.660023 12 6 0 0.791632 2.949552 1.664536 13 6 0 1.466230 1.779947 1.754636 14 6 0 0.783100 0.458347 1.885842 15 6 0 -0.685388 0.548581 2.255155 16 1 0 -2.440223 1.818625 1.878537 17 1 0 -1.147161 3.921901 1.441155 18 1 0 1.317294 3.911153 1.570696 19 1 0 2.566324 1.751292 1.741917 20 1 0 0.871981 -0.070951 0.875127 21 1 0 -0.810188 0.403867 3.364193 22 1 0 -1.232295 -0.296125 1.738728 23 1 0 1.323437 -0.180560 2.633562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365459 0.000000 3 H 1.088497 2.226367 0.000000 4 H 2.205823 1.073795 2.740794 0.000000 5 C 1.493815 2.325395 2.259669 3.378197 0.000000 6 O 2.504529 3.527236 2.916166 4.562262 1.218139 7 C 2.305069 1.507001 3.378892 2.289361 2.277228 8 O 3.510502 2.516778 4.569822 2.964518 3.409249 9 O 2.354898 2.378573 3.377422 3.399736 1.408400 10 C 2.087462 2.838371 1.933759 3.347929 2.753287 11 C 2.374721 2.724196 2.025934 2.778237 3.568078 12 C 2.777047 2.360521 2.868795 1.993142 4.013025 13 C 2.810595 1.984266 3.363365 1.843156 3.689834 14 C 2.520627 2.068727 3.317265 2.623068 2.771688 15 C 2.377410 2.754502 2.845942 3.470326 2.421323 16 H 2.645942 3.702209 2.203721 4.284788 3.024330 17 H 3.053169 3.529825 2.342818 3.437531 4.316965 18 H 3.654351 3.124476 3.607201 2.416458 4.996549 19 H 3.704884 2.600057 4.328307 2.188498 4.516326 20 H 2.227297 1.628505 3.252663 2.434495 2.200777 21 H 3.486194 3.799122 3.834679 4.404588 3.445098 22 H 2.418433 3.048170 2.985113 3.980952 1.770385 23 H 3.613367 3.085233 4.422096 3.539957 3.620107 6 7 8 9 10 6 O 0.000000 7 C 3.410122 0.000000 8 O 4.452655 1.220112 0.000000 9 O 2.240736 1.417588 2.248553 0.000000 10 C 3.282005 3.716430 4.795597 3.667947 0.000000 11 C 4.319841 3.978070 4.977179 4.352386 1.351099 12 C 5.015194 3.557637 4.298011 4.364262 2.416443 13 C 4.783083 2.657595 3.179290 3.614853 2.809291 14 C 3.745735 2.050831 2.692791 2.539878 2.528476 15 C 3.017377 3.014796 3.928538 2.848587 1.486783 16 H 3.149129 4.515597 5.651922 4.180627 1.100981 17 H 4.948946 4.903088 5.927624 5.251529 2.145399 18 H 6.016362 4.376042 4.990379 5.323612 3.388178 19 H 5.659767 2.972165 3.076341 4.161773 3.909295 20 H 3.286623 0.955821 1.767025 1.569575 3.088730 21 H 3.833663 3.961679 4.711763 3.770618 2.120968 22 H 2.064922 2.968010 3.919601 2.272682 2.136571 23 H 4.467215 2.678260 2.892472 3.101271 3.420231 11 12 13 14 15 11 C 0.000000 12 C 1.436382 0.000000 13 C 2.424320 1.353210 0.000000 14 C 2.896607 2.501030 1.493488 0.000000 15 C 2.492376 2.880118 2.529078 1.516901 0.000000 16 H 2.143410 3.430697 3.908609 3.498603 2.198704 17 H 1.099723 2.180431 3.393530 3.989969 3.500730 18 H 2.178448 1.099910 2.144308 3.508069 3.973173 19 H 3.434893 2.142743 1.100541 2.207331 3.504790 20 H 3.486332 3.122989 2.133656 1.144379 2.171105 21 H 3.083674 3.454733 3.109076 2.174180 1.125382 22 H 3.318050 3.825729 3.404756 2.157009 1.131076 23 H 3.838972 3.319552 2.153250 1.122163 2.170303 16 17 18 19 20 16 H 0.000000 17 H 2.507406 0.000000 18 H 4.311888 2.467880 0.000000 19 H 5.008864 4.311840 2.500878 0.000000 20 H 3.943099 4.510010 4.066850 2.634899 0.000000 21 H 2.620253 4.023455 4.477038 3.980976 3.041480 22 H 2.439426 4.229366 4.922380 4.315256 2.285714 23 H 4.328041 4.935166 4.227509 2.464112 1.818769 21 22 23 21 H 0.000000 22 H 1.819423 0.000000 23 H 2.329750 2.710323 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 0.010764 0.672153 -1.010121 2 6 0 0.019646 -0.693025 -0.983922 3 1 0 0.724761 1.366977 -1.448589 4 1 0 0.727200 -1.373654 -1.418835 5 6 0 -1.232206 1.157295 -0.338447 6 8 0 -1.706381 2.254794 -0.104956 7 6 0 -1.250333 -1.119421 -0.293712 8 8 0 -1.750608 -2.196728 -0.014775 9 8 0 -1.979533 0.038247 0.077271 10 6 0 1.423156 1.379377 0.354607 11 6 0 2.301958 0.668812 -0.385846 12 6 0 2.289480 -0.766788 -0.340127 13 6 0 1.315265 -1.427707 0.327156 14 6 0 0.227016 -0.728895 1.074072 15 6 0 0.484907 0.745827 1.318364 16 1 0 1.404743 2.479877 0.327774 17 1 0 3.024808 1.157260 -1.055396 18 1 0 3.082128 -1.303820 -0.881522 19 1 0 1.285463 -2.527492 0.355010 20 1 0 -0.729848 -0.833029 0.455066 21 1 0 0.902571 0.894597 2.352727 22 1 0 -0.505209 1.290520 1.270277 23 1 0 0.037649 -1.247509 2.051021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3200457 1.0529593 0.7295136 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 448.4346375888 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= 0.987D+00 DiagD=T ESCF= 236.488406 Diff= 0.232D+03 RMSDP= 0.188D+00. It= 2 PL= 0.221D+00 DiagD=T ESCF= 52.672820 Diff=-0.184D+03 RMSDP= 0.434D-01. It= 3 PL= 0.114D+00 DiagD=T ESCF= 18.779514 Diff=-0.339D+02 RMSDP= 0.286D-01. It= 4 PL= 0.488D-01 DiagD=T ESCF= 6.849149 Diff=-0.119D+02 RMSDP= 0.651D-02. It= 5 PL= 0.179D-01 DiagD=F ESCF= 10.064649 Diff= 0.322D+01 RMSDP= 0.351D-02. It= 6 PL= 0.116D-01 DiagD=F ESCF= 9.851587 Diff=-0.213D+00 RMSDP= 0.469D-02. It= 7 PL= 0.535D-02 DiagD=F ESCF= 9.583168 Diff=-0.268D+00 RMSDP= 0.135D-02. It= 8 PL= 0.532D-02 DiagD=F ESCF= 9.656092 Diff= 0.729D-01 RMSDP= 0.990D-03. It= 9 PL= 0.376D-02 DiagD=F ESCF= 9.640603 Diff=-0.155D-01 RMSDP= 0.246D-02. It= 10 PL= 0.841D-03 DiagD=F ESCF= 9.582981 Diff=-0.576D-01 RMSDP= 0.184D-03. It= 11 PL= 0.913D-03 DiagD=F ESCF= 9.620940 Diff= 0.380D-01 RMSDP= 0.102D-03. It= 12 PL= 0.458D-03 DiagD=F ESCF= 9.620778 Diff=-0.163D-03 RMSDP= 0.161D-03. It= 13 PL= 0.135D-03 DiagD=F ESCF= 9.620503 Diff=-0.275D-03 RMSDP= 0.322D-04. 4-point extrapolation. It= 14 PL= 0.134D-03 DiagD=F ESCF= 9.620614 Diff= 0.111D-03 RMSDP= 0.233D-04. It= 15 PL= 0.180D-03 DiagD=F ESCF= 9.620609 Diff=-0.521D-05 RMSDP= 0.139D-03. It= 16 PL= 0.138D-03 DiagD=F ESCF= 9.620436 Diff=-0.174D-03 RMSDP= 0.220D-04. It= 17 PL= 0.926D-04 DiagD=F ESCF= 9.620607 Diff= 0.171D-03 RMSDP= 0.181D-04. It= 18 PL= 0.687D-04 DiagD=F ESCF= 9.620602 Diff=-0.496D-05 RMSDP= 0.397D-04. It= 19 PL= 0.197D-04 DiagD=F ESCF= 9.620587 Diff=-0.150D-04 RMSDP= 0.350D-05. It= 20 PL= 0.186D-04 DiagD=F ESCF= 9.620596 Diff= 0.922D-05 RMSDP= 0.231D-05. It= 21 PL= 0.102D-04 DiagD=F ESCF= 9.620596 Diff=-0.838D-07 RMSDP= 0.352D-05. It= 22 PL= 0.374D-05 DiagD=F ESCF= 9.620596 Diff=-0.133D-06 RMSDP= 0.765D-06. 4-point extrapolation. It= 23 PL= 0.338D-05 DiagD=F ESCF= 9.620596 Diff= 0.501D-07 RMSDP= 0.553D-06. It= 24 PL= 0.472D-05 DiagD=F ESCF= 9.620596 Diff=-0.513D-08 RMSDP= 0.314D-05. It= 25 PL= 0.328D-05 DiagD=F ESCF= 9.620596 Diff=-0.886D-07 RMSDP= 0.493D-06. It= 26 PL= 0.223D-05 DiagD=F ESCF= 9.620596 Diff= 0.888D-07 RMSDP= 0.405D-06. It= 27 PL= 0.165D-05 DiagD=F ESCF= 9.620596 Diff=-0.249D-08 RMSDP= 0.871D-06. It= 28 PL= 0.470D-06 DiagD=F ESCF= 9.620596 Diff=-0.729D-08 RMSDP= 0.840D-07. Energy= 0.353557308409 NIter= 29. Dipole moment= 2.195589 0.063815 -0.148647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028826436 -0.007014208 -0.072614986 2 6 -0.011919780 0.036348078 -0.146971903 3 1 -0.007269838 -0.001996232 -0.039717390 4 1 0.014556759 0.007231960 -0.050174916 5 6 -0.005612197 0.000185339 -0.043370792 6 8 -0.013359199 -0.007143243 -0.010885659 7 6 0.079312115 -0.028625147 -0.267121410 8 8 0.061922975 -0.031624479 -0.043233071 9 8 -0.058058457 -0.057761960 -0.065051134 10 6 -0.012839116 -0.007113250 0.037058766 11 6 0.024518820 0.038783065 0.035548804 12 6 -0.021896728 0.039761933 0.042705754 13 6 0.017058916 -0.002616430 0.046742552 14 6 -0.003216591 0.023639027 0.186408260 15 6 0.001693298 0.000234327 0.044711431 16 1 -0.002457014 -0.000093627 0.002227347 17 1 -0.000522841 0.001073155 0.001087048 18 1 0.000946476 0.000721366 0.000003629 19 1 0.002641165 -0.001035039 0.001943266 20 1 -0.037816364 0.004992356 0.306939619 21 1 0.001162129 -0.001451438 0.000696791 22 1 -0.000715300 -0.004876860 0.032274767 23 1 0.000697207 -0.001618692 0.000793227 ------------------------------------------------------------------- Cartesian Forces: Max 0.306939619 RMS 0.063407048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.376020640 RMS 0.049727460 Search for a saddle point. Step number 2 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02727 0.00232 0.00411 0.01212 0.01519 Eigenvalues --- 0.01546 0.01842 0.02064 0.02495 0.02628 Eigenvalues --- 0.02919 0.03136 0.03398 0.03959 0.04482 Eigenvalues --- 0.05073 0.05726 0.06250 0.07655 0.07789 Eigenvalues --- 0.07923 0.09397 0.10336 0.11033 0.11428 Eigenvalues --- 0.11656 0.11725 0.11873 0.13348 0.14163 Eigenvalues --- 0.15349 0.16206 0.18800 0.21532 0.23348 Eigenvalues --- 0.25615 0.27301 0.29527 0.32385 0.33155 Eigenvalues --- 0.33591 0.35302 0.35384 0.35881 0.36846 Eigenvalues --- 0.36907 0.37191 0.38577 0.41107 0.42583 Eigenvalues --- 0.44458 0.47666 0.50741 0.53700 0.63484 Eigenvalues --- 0.65669 0.72763 0.77579 0.88974 1.16067 Eigenvalues --- 1.21696 1.30626 2.075131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11855 -0.01285 -0.02321 -0.11947 0.01786 R6 R7 R8 R9 R10 1 -0.03372 -0.00926 0.00182 -0.01549 0.02135 R11 R12 R13 R14 R15 1 -0.00399 0.00338 0.00448 0.05657 0.00050 R16 R17 R18 R19 R20 1 0.00322 -0.09604 -0.00056 0.07286 -0.00031 R21 R22 R23 R24 R25 1 0.03935 0.00226 -0.01913 0.01005 -0.00395 R26 R27 A1 A2 A3 1 -0.00317 -0.01104 -0.03938 0.03018 0.00381 A4 A5 A6 A7 A8 1 -0.11886 -0.07742 0.17113 -0.00548 0.00311 A9 A10 A11 A12 A13 1 0.00201 -0.03370 0.04524 -0.00770 -0.01156 A14 A15 A16 A17 A18 1 0.05450 -0.04367 -0.00144 0.02654 -0.01637 A19 A20 A21 A22 A23 1 -0.01800 -0.02945 -0.00788 0.03549 -0.00396 A24 A25 A26 A27 A28 1 0.02618 -0.02383 0.03054 -0.02814 -0.00324 A29 A30 A31 A32 A33 1 -0.02899 -0.03658 0.03096 0.00525 0.02001 A34 A35 A36 A37 A38 1 0.01010 -0.01190 0.02025 -0.04374 0.03210 A39 A40 A41 D1 D2 1 -0.01173 0.01612 -0.09033 -0.12551 0.23671 D3 D4 D5 D6 D7 1 -0.32337 0.03885 0.00610 -0.02546 -0.17251 D8 D9 D10 D11 D12 1 -0.20407 -0.04377 -0.04045 0.02305 0.31102 D13 D14 D15 D16 D17 1 0.31433 0.37783 -0.00112 -0.02638 0.02478 D18 D19 D20 D21 D22 1 0.02764 -0.01313 0.09500 0.06010 0.03374 D23 D24 D25 D26 D27 1 0.18546 0.10685 0.04739 -0.03122 -0.18276 D28 D29 D30 D31 D32 1 -0.13416 -0.12725 -0.05229 -0.00369 0.00322 D33 D34 D35 D36 D37 1 -0.00805 -0.08812 0.06819 -0.01188 -0.17246 D38 D39 D40 D41 D42 1 -0.03280 -0.09001 0.04965 0.16523 0.12800 D43 D44 D45 D46 D47 1 0.13580 0.03262 -0.00461 0.00319 -0.00527 D48 D49 D50 D51 D52 1 -0.04773 -0.07810 0.05612 0.01365 -0.01672 D53 D54 D55 D56 D57 1 0.03005 -0.01242 -0.04279 0.06658 0.01216 D58 1 0.04389 RFO step: Lambda0=2.916271803D-02 Lambda=-2.92449490D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.02841108 RMS(Int)= 0.00067856 Iteration 2 RMS(Cart)= 0.00069459 RMS(Int)= 0.00039462 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00039462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58034 0.05917 0.00000 0.02837 0.02855 2.60890 R2 2.05696 -0.00377 0.00000 -0.00356 -0.00360 2.05336 R3 2.82290 0.01465 0.00000 -0.00679 -0.00688 2.81602 R4 2.02918 -0.01131 0.00000 -0.02573 -0.02565 2.00353 R5 2.84782 -0.00156 0.00000 0.01610 0.01634 2.86416 R6 3.65427 0.05637 0.00000 0.04050 0.04084 3.69511 R7 3.48306 0.18204 0.00000 0.09321 0.09279 3.57585 R8 2.30195 0.01520 0.00000 0.00234 0.00234 2.30429 R9 2.66149 -0.00381 0.00000 -0.00148 -0.00174 2.65975 R10 3.34554 0.13509 0.00000 0.06074 0.06056 3.40610 R11 2.30568 0.07038 0.00000 0.00336 0.00336 2.30903 R12 2.67885 0.08952 0.00000 0.01129 0.01122 2.69007 R13 1.80624 0.37602 0.00000 0.11958 0.11983 1.92607 R14 2.55321 0.02941 0.00000 0.01444 0.01443 2.56764 R15 2.80961 0.03161 0.00000 0.00480 0.00491 2.81452 R16 2.08055 0.00244 0.00000 0.00121 0.00121 2.08177 R17 2.71437 -0.01501 0.00000 -0.02302 -0.02304 2.69133 R18 2.07818 0.00095 0.00000 -0.00003 -0.00003 2.07814 R19 2.55720 0.03892 0.00000 0.01755 0.01751 2.57471 R20 2.07853 0.00108 0.00000 0.00040 0.00040 2.07893 R21 2.82228 0.07599 0.00000 0.01502 0.01492 2.83720 R22 2.07972 0.00264 0.00000 0.00044 0.00044 2.08016 R23 2.86653 -0.01148 0.00000 -0.00524 -0.00519 2.86134 R24 2.16256 0.12012 0.00000 0.02670 0.02692 2.18948 R25 2.12058 0.00179 0.00000 -0.00279 -0.00279 2.11779 R26 2.12666 0.00074 0.00000 -0.00165 -0.00165 2.12501 R27 2.13742 0.03814 0.00000 0.01074 0.01067 2.14810 A1 2.26746 0.00180 0.00000 -0.00817 -0.00855 2.25891 A2 1.89810 0.01979 0.00000 0.01066 0.01082 1.90892 A3 2.11719 -0.02090 0.00000 -0.00354 -0.00391 2.11328 A4 2.25266 0.03877 0.00000 -0.02567 -0.02646 2.22620 A5 1.86105 -0.01087 0.00000 -0.02046 -0.02073 1.84032 A6 2.16693 -0.02557 0.00000 0.04103 0.03957 2.20650 A7 2.34996 0.00573 0.00000 -0.00158 -0.00157 2.34839 A8 1.89251 -0.01037 0.00000 0.00338 0.00332 1.89583 A9 2.04063 0.00446 0.00000 -0.00193 -0.00192 2.03871 A10 2.34629 0.02485 0.00000 -0.00526 -0.00527 2.34102 A11 1.89894 -0.00999 0.00000 0.00865 0.00884 1.90778 A12 1.38485 -0.07385 0.00000 -0.01371 -0.01363 1.37122 A13 2.03792 -0.01493 0.00000 -0.00350 -0.00378 2.03414 A14 1.88466 0.02582 0.00000 0.01431 0.01447 1.89914 A15 1.40038 0.06560 0.00000 0.01514 0.01547 1.41584 A16 1.87410 0.01123 0.00000 -0.00237 -0.00244 1.87165 A17 2.14314 0.00483 0.00000 0.00379 0.00323 2.14637 A18 2.12141 -0.00142 0.00000 -0.00174 -0.00179 2.11962 A19 2.01660 -0.00401 0.00000 -0.00433 -0.00437 2.01223 A20 2.09733 -0.00636 0.00000 -0.00640 -0.00684 2.09048 A21 2.12658 0.00300 0.00000 -0.00307 -0.00302 2.12356 A22 2.05896 0.00295 0.00000 0.00881 0.00886 2.06781 A23 2.10609 -0.00336 0.00000 0.00216 0.00169 2.10778 A24 2.05563 0.00192 0.00000 0.00564 0.00574 2.06136 A25 2.12124 0.00134 0.00000 -0.00831 -0.00820 2.11304 A26 2.14441 0.02197 0.00000 0.00508 0.00446 2.14887 A27 2.11770 -0.00992 0.00000 -0.00546 -0.00557 2.11213 A28 2.02105 -0.01223 0.00000 0.00010 -0.00005 2.02101 A29 1.99496 -0.03486 0.00000 -0.00429 -0.00472 1.99024 A30 1.87148 0.04350 0.00000 -0.01027 -0.01020 1.86128 A31 1.91996 0.00895 0.00000 0.01051 0.01047 1.93043 A32 1.89413 -0.02805 0.00000 -0.01495 -0.01522 1.87891 A33 1.91536 0.03813 0.00000 0.01468 0.01480 1.93016 A34 1.86268 -0.02864 0.00000 0.00375 0.00392 1.86661 A35 2.00112 0.02532 0.00000 -0.00118 -0.00163 1.99949 A36 1.88100 -0.02605 0.00000 0.00364 0.00370 1.88470 A37 1.89615 0.00272 0.00000 -0.01420 -0.01411 1.88204 A38 1.91733 0.00661 0.00000 0.00894 0.00907 1.92640 A39 1.88863 -0.04060 0.00000 -0.00884 -0.00885 1.87978 A40 1.87580 0.03373 0.00000 0.01250 0.01244 1.88824 A41 2.70530 -0.00788 0.00000 -0.00630 -0.00572 2.69958 D1 -0.03298 0.01635 0.00000 -0.02895 -0.02765 -0.06063 D2 -3.09925 -0.01630 0.00000 0.04419 0.04321 -3.05604 D3 3.07662 0.04142 0.00000 -0.06745 -0.06552 3.01110 D4 0.01035 0.00877 0.00000 0.00569 0.00534 0.01569 D5 -3.13960 -0.00079 0.00000 0.00108 0.00094 -3.13866 D6 -0.01327 -0.01647 0.00000 -0.01017 -0.00987 -0.02314 D7 -0.02673 0.02212 0.00000 -0.03360 -0.03335 -0.06007 D8 3.09960 0.00644 0.00000 -0.04486 -0.04415 3.05545 D9 3.12786 -0.00990 0.00000 -0.01471 -0.01509 3.11278 D10 -0.00426 0.00171 0.00000 0.00045 0.00069 -0.00357 D11 -1.32615 -0.04332 0.00000 -0.00820 -0.00821 -1.33436 D12 0.05693 -0.04398 0.00000 0.05733 0.05827 0.11520 D13 -3.07519 -0.03237 0.00000 0.07249 0.07404 -3.00115 D14 1.88611 -0.07741 0.00000 0.06384 0.06514 1.95125 D15 0.01020 0.01697 0.00000 0.01005 0.00983 0.02004 D16 3.13961 0.00451 0.00000 0.00106 0.00120 3.14081 D17 -0.00401 -0.01185 0.00000 -0.00662 -0.00661 -0.01062 D18 -3.13802 -0.00280 0.00000 0.00553 0.00607 -3.13195 D19 1.30712 -0.06355 0.00000 -0.01786 -0.01758 1.28954 D20 -0.70951 -0.04454 0.00000 0.02120 0.02108 -0.68844 D21 1.61984 -0.03700 0.00000 0.01267 0.01244 1.63228 D22 -2.65408 -0.03546 0.00000 0.01266 0.01258 -2.64150 D23 0.08450 0.02750 0.00000 0.06093 0.06093 0.14544 D24 -3.08495 0.00928 0.00000 0.03238 0.03248 -3.05248 D25 -3.12875 0.01681 0.00000 0.02071 0.02061 -3.10814 D26 -0.01502 -0.00140 0.00000 -0.00783 -0.00785 -0.02287 D27 -0.36040 -0.01640 0.00000 -0.05070 -0.05077 -0.41116 D28 1.78034 -0.01034 0.00000 -0.03723 -0.03733 1.74300 D29 -2.47541 0.01692 0.00000 -0.02799 -0.02814 -2.50354 D30 2.84888 -0.00638 0.00000 -0.01280 -0.01280 2.83607 D31 -1.29358 -0.00032 0.00000 0.00067 0.00063 -1.29295 D32 0.73387 0.02693 0.00000 0.00991 0.00983 0.74369 D33 0.12316 -0.01193 0.00000 -0.00658 -0.00652 0.11664 D34 -3.04105 -0.01720 0.00000 -0.03143 -0.03159 -3.07264 D35 -2.99163 0.00558 0.00000 0.02105 0.02121 -2.97042 D36 0.12734 0.00030 0.00000 -0.00379 -0.00386 0.12348 D37 -0.02583 -0.02896 0.00000 -0.05867 -0.05870 -0.08453 D38 3.12330 0.00162 0.00000 -0.01155 -0.01178 3.11151 D39 3.13925 -0.02349 0.00000 -0.03307 -0.03308 3.10617 D40 0.00519 0.00710 0.00000 0.01405 0.01384 0.01903 D41 -0.25298 0.05032 0.00000 0.06480 0.06465 -0.18833 D42 1.84723 0.02384 0.00000 0.03602 0.03573 1.88296 D43 -2.41677 0.01863 0.00000 0.04024 0.04011 -2.37666 D44 2.88146 0.02130 0.00000 0.02008 0.01997 2.90143 D45 -1.30152 -0.00518 0.00000 -0.00870 -0.00895 -1.31046 D46 0.71767 -0.01039 0.00000 -0.00449 -0.00458 0.71310 D47 0.41997 -0.03109 0.00000 -0.01378 -0.01379 0.40619 D48 -1.70102 -0.01992 0.00000 -0.02450 -0.02443 -1.72545 D49 2.53910 -0.04073 0.00000 -0.03936 -0.03928 2.49983 D50 -1.66756 -0.04410 0.00000 0.01264 0.01253 -1.65503 D51 2.49463 -0.03293 0.00000 0.00193 0.00188 2.49651 D52 0.45157 -0.05373 0.00000 -0.01294 -0.01296 0.43861 D53 2.58622 -0.01496 0.00000 0.00853 0.00845 2.59467 D54 0.46523 -0.00379 0.00000 -0.00219 -0.00220 0.46303 D55 -1.57783 -0.02459 0.00000 -0.01706 -0.01705 -1.59488 D56 -0.00496 -0.02436 0.00000 0.01312 0.01290 0.00794 D57 2.15823 -0.05681 0.00000 -0.00734 -0.00763 2.15060 D58 -2.06185 -0.04207 0.00000 0.00418 0.00391 -2.05794 Item Value Threshold Converged? Maximum Force 0.376021 0.000450 NO RMS Force 0.049727 0.000300 NO Maximum Displacement 0.102632 0.001800 NO RMS Displacement 0.028649 0.001200 NO Predicted change in Energy=-7.555290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655027 1.262743 -0.012927 2 6 0 0.725477 1.275998 -0.015006 3 1 0 -1.353181 2.094393 -0.053169 4 1 0 1.363468 2.117647 -0.108113 5 6 0 -1.135866 -0.147440 -0.041225 6 8 0 -2.234360 -0.676648 -0.052827 7 6 0 1.142968 -0.180026 -0.068710 8 8 0 2.220013 -0.755057 -0.116899 9 8 0 -0.018849 -1.002265 -0.091647 10 6 0 -1.335090 1.834403 1.884754 11 6 0 -0.644517 2.988247 1.690039 12 6 0 0.779542 2.969280 1.692854 13 6 0 1.460760 1.790871 1.753175 14 6 0 0.785701 0.460948 1.925672 15 6 0 -0.682425 0.556451 2.283659 16 1 0 -2.436133 1.811934 1.856962 17 1 0 -1.155835 3.938168 1.476598 18 1 0 1.310838 3.928007 1.598877 19 1 0 2.561024 1.769785 1.727267 20 1 0 0.864156 -0.085616 0.907086 21 1 0 -0.824664 0.424902 3.391352 22 1 0 -1.223374 -0.291064 1.753343 23 1 0 1.334314 -0.165502 2.675686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380569 0.000000 3 H 1.086590 2.234288 0.000000 4 H 2.194138 1.060224 2.717304 0.000000 5 C 1.490176 2.343387 2.252373 3.373687 0.000000 6 O 2.501424 3.546109 2.907773 4.555821 1.219378 7 C 2.305966 1.515647 3.376978 2.308565 2.279233 8 O 3.513999 2.523728 4.570683 2.997696 3.411283 9 O 2.353972 2.397995 3.372123 3.412467 1.407478 10 C 2.095346 2.857769 1.955369 3.366595 2.770702 11 C 2.424369 2.777744 2.083256 2.832543 3.615417 12 C 2.807124 2.405601 2.891804 2.075989 4.048428 13 C 2.806169 1.982977 3.357568 1.892258 3.703969 14 C 2.544943 2.105746 3.340474 2.686028 2.816246 15 C 2.402895 2.789946 2.876794 3.513344 2.471064 16 H 2.640157 3.713121 2.213858 4.288583 3.022078 17 H 3.102803 3.584881 2.403880 3.488910 4.358484 18 H 3.683228 3.159181 3.631583 2.488773 5.028476 19 H 3.691659 2.578483 4.312345 2.218957 4.524413 20 H 2.229891 1.650296 3.254398 2.476754 2.214318 21 H 3.509967 3.838044 3.864099 4.460893 3.493853 22 H 2.420133 3.062802 2.995119 3.994829 1.802432 23 H 3.636757 3.112624 4.447067 3.600439 3.672019 6 7 8 9 10 6 O 0.000000 7 C 3.413683 0.000000 8 O 4.455524 1.221888 0.000000 9 O 2.239647 1.423525 2.252611 0.000000 10 C 3.296708 3.743624 4.832254 3.699370 0.000000 11 C 4.358514 4.040576 5.048058 4.414755 1.358736 12 C 5.042202 3.626750 4.384159 4.426629 2.407580 13 C 4.796269 2.702719 3.248906 3.659811 2.799283 14 C 3.785413 2.125100 2.776332 2.618754 2.527015 15 C 3.064017 3.067263 3.988343 2.917535 1.489382 16 H 3.143413 4.526155 5.671443 4.190472 1.101623 17 H 4.979847 4.963063 5.996828 5.306601 2.150477 18 H 6.041474 4.436774 5.069673 5.378990 3.386124 19 H 5.670050 3.006356 3.145165 4.201007 3.899831 20 H 3.297203 1.019230 1.826212 1.617842 3.078797 21 H 3.881111 4.026108 4.792723 3.849341 2.125339 22 H 2.105473 2.988608 3.945885 2.315313 2.132454 23 H 4.521226 2.751098 2.988407 3.192078 3.427960 11 12 13 14 15 11 C 0.000000 12 C 1.424188 0.000000 13 C 2.422785 1.362478 0.000000 14 C 2.913466 2.519121 1.501384 0.000000 15 C 2.503489 2.882385 2.529515 1.514156 0.000000 16 H 2.149760 3.421542 3.898332 3.494295 2.198591 17 H 1.099706 2.175131 3.396167 4.007778 3.508771 18 H 2.171375 1.100120 2.147938 3.521798 3.976105 19 H 3.429509 2.147941 1.100771 2.214541 3.507380 20 H 3.512512 3.155468 2.143129 1.158622 2.167744 21 H 3.081828 3.454307 3.126125 2.177795 1.124509 22 H 3.330610 3.826901 3.396914 2.152115 1.136724 23 H 3.851416 3.331755 2.166659 1.120686 2.177645 16 17 18 19 20 16 H 0.000000 17 H 2.510918 0.000000 18 H 4.310936 2.469723 0.000000 19 H 4.999018 4.310425 2.497474 0.000000 20 H 3.923629 4.538231 4.097227 2.644725 0.000000 21 H 2.622031 4.014847 4.477173 4.005094 3.047018 22 H 2.429840 4.238815 4.924088 4.309228 2.261888 23 H 4.335531 4.947601 4.232834 2.479849 1.831769 21 22 23 21 H 0.000000 22 H 1.831571 0.000000 23 H 2.349881 2.721810 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 -0.003889 0.660287 -1.005514 2 6 0 -0.012026 -0.720013 -0.979518 3 1 0 0.703554 1.337461 -1.476299 4 1 0 0.659484 -1.379472 -1.467642 5 6 0 -1.229738 1.174604 -0.332166 6 8 0 -1.677937 2.285277 -0.103241 7 6 0 -1.302330 -1.102934 -0.282616 8 8 0 -1.837753 -2.166359 -0.007918 9 8 0 -2.008496 0.077954 0.082431 10 6 0 1.454945 1.354351 0.328860 11 6 0 2.344224 0.633280 -0.402852 12 6 0 2.310137 -0.789706 -0.355323 13 6 0 1.313519 -1.441271 0.306917 14 6 0 0.260752 -0.731780 1.108451 15 6 0 0.543287 0.738746 1.332936 16 1 0 1.436322 2.455084 0.288677 17 1 0 3.064070 1.118271 -1.078099 18 1 0 3.083767 -1.345355 -0.905791 19 1 0 1.267481 -2.540967 0.322620 20 1 0 -0.725496 -0.812070 0.505730 21 1 0 0.989556 0.900506 2.352348 22 1 0 -0.448632 1.292114 1.287964 23 1 0 0.090095 -1.253926 2.085272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156197 1.0231125 0.7167250 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 445.2017775298 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= 22.141661 Diff= 0.178D+02 RMSDP= 0.188D+00. It= 2 PL= 0.501D-01 DiagD=T ESCF= 8.583456 Diff=-0.136D+02 RMSDP= 0.545D-02. It= 3 PL= 0.172D-01 DiagD=F ESCF= 7.651571 Diff=-0.932D+00 RMSDP= 0.258D-02. It= 4 PL= 0.520D-02 DiagD=F ESCF= 7.500299 Diff=-0.151D+00 RMSDP= 0.426D-03. It= 5 PL= 0.345D-02 DiagD=F ESCF= 7.540732 Diff= 0.404D-01 RMSDP= 0.206D-03. It= 6 PL= 0.183D-02 DiagD=F ESCF= 7.539834 Diff=-0.898D-03 RMSDP= 0.238D-03. It= 7 PL= 0.295D-03 DiagD=F ESCF= 7.539053 Diff=-0.781D-03 RMSDP= 0.360D-04. It= 8 PL= 0.139D-03 DiagD=F ESCF= 7.539394 Diff= 0.341D-03 RMSDP= 0.247D-04. It= 9 PL= 0.867D-04 DiagD=F ESCF= 7.539384 Diff=-0.999D-05 RMSDP= 0.469D-04. It= 10 PL= 0.247D-04 DiagD=F ESCF= 7.539361 Diff=-0.228D-04 RMSDP= 0.643D-05. It= 11 PL= 0.274D-04 DiagD=F ESCF= 7.539373 Diff= 0.118D-04 RMSDP= 0.490D-05. 3-point extrapolation. It= 12 PL= 0.189D-04 DiagD=F ESCF= 7.539373 Diff=-0.375D-06 RMSDP= 0.119D-04. It= 13 PL= 0.738D-04 DiagD=F ESCF= 7.539373 Diff=-0.191D-06 RMSDP= 0.574D-05. It= 14 PL= 0.221D-04 DiagD=F ESCF= 7.539373 Diff= 0.375D-06 RMSDP= 0.433D-05. It= 15 PL= 0.169D-04 DiagD=F ESCF= 7.539373 Diff=-0.293D-06 RMSDP= 0.131D-04. It= 16 PL= 0.168D-05 DiagD=F ESCF= 7.539371 Diff=-0.154D-05 RMSDP= 0.193D-06. It= 17 PL= 0.124D-05 DiagD=F ESCF= 7.539372 Diff= 0.114D-05 RMSDP= 0.139D-06. It= 18 PL= 0.608D-06 DiagD=F ESCF= 7.539372 Diff=-0.322D-09 RMSDP= 0.162D-06. It= 19 PL= 0.205D-06 DiagD=F ESCF= 7.539372 Diff=-0.378D-09 RMSDP= 0.463D-07. Energy= 0.277072254108 NIter= 20. Dipole moment= 2.178799 -0.005248 -0.203627 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018656600 -0.002271534 -0.059444778 2 6 -0.026790184 0.021055688 -0.127384384 3 1 -0.006340098 -0.000333365 -0.036550823 4 1 0.020253066 0.012902715 -0.045843395 5 6 -0.004261198 0.000409769 -0.038419082 6 8 -0.009938028 -0.005329585 -0.008386211 7 6 0.061592665 -0.022926557 -0.207208983 8 8 0.043967365 -0.023206764 -0.035492906 9 8 -0.043444643 -0.041845624 -0.055669473 10 6 -0.009014298 -0.006341771 0.031181983 11 6 0.016602501 0.027964731 0.029643624 12 6 -0.012599717 0.028521977 0.035279622 13 6 0.008553599 -0.006002996 0.037847718 14 6 0.000033961 0.020936268 0.153854507 15 6 -0.001579671 -0.000549402 0.034369119 16 1 -0.001860353 0.000209150 0.001823626 17 1 -0.000652586 0.000803703 0.001299409 18 1 0.001134510 0.000481012 -0.000049921 19 1 0.001857889 -0.001027273 0.001663553 20 1 -0.020331279 0.001820642 0.255274926 21 1 0.001145397 -0.001695609 0.000229360 22 1 0.000163494 -0.003027325 0.031286877 23 1 0.000164210 -0.000547848 0.000695633 ------------------------------------------------------------------- Cartesian Forces: Max 0.255274926 RMS 0.051558438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.303055935 RMS 0.039506099 Search for a saddle point. Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01811 0.00248 0.00420 0.01222 0.01530 Eigenvalues --- 0.01545 0.01851 0.02077 0.02507 0.02628 Eigenvalues --- 0.02920 0.03128 0.03425 0.03950 0.04489 Eigenvalues --- 0.05073 0.05737 0.06250 0.07623 0.07798 Eigenvalues --- 0.07930 0.09565 0.10297 0.11010 0.11423 Eigenvalues --- 0.11639 0.11701 0.11912 0.13453 0.14079 Eigenvalues --- 0.15315 0.16195 0.18746 0.21401 0.23338 Eigenvalues --- 0.25502 0.27297 0.29534 0.32413 0.33189 Eigenvalues --- 0.33588 0.35306 0.35326 0.35882 0.36815 Eigenvalues --- 0.36886 0.37188 0.38542 0.41014 0.42577 Eigenvalues --- 0.44441 0.47345 0.50659 0.53662 0.61314 Eigenvalues --- 0.64578 0.72603 0.77492 0.88455 1.15698 Eigenvalues --- 1.21690 1.29930 2.069821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12043 -0.01373 -0.01805 -0.08379 0.00704 R6 R7 R8 R9 R10 1 -0.05789 -0.08475 0.00179 -0.01542 0.03551 R11 R12 R13 R14 R15 1 -0.00414 0.01439 0.03459 0.06379 0.00390 R16 R17 R18 R19 R20 1 0.00365 -0.09813 -0.00086 0.07827 -0.00065 R21 R22 R23 R24 R25 1 0.04242 0.00351 -0.01722 0.01335 -0.00349 R26 R27 A1 A2 A3 1 -0.00359 -0.01351 -0.03997 0.01800 0.00922 A4 A5 A6 A7 A8 1 -0.10852 -0.05978 0.12322 -0.00683 0.00494 A9 A10 A11 A12 A13 1 0.00132 -0.02649 0.03463 0.01571 -0.00838 A14 A15 A16 A17 A18 1 0.05267 -0.06459 0.00179 0.02385 -0.01839 A19 A20 A21 A22 A23 1 -0.01989 -0.03329 -0.00924 0.03858 -0.01273 A24 A25 A26 A27 A28 1 0.03128 -0.02198 0.03544 -0.03157 -0.01061 A29 A30 A31 A32 A33 1 -0.03648 -0.02235 0.02782 -0.00304 0.02201 A34 A35 A36 A37 A38 1 0.01226 -0.01698 0.02066 -0.04362 0.03638 A39 A40 A41 D1 D2 1 -0.01352 0.01687 -0.14010 -0.06188 0.24747 D3 D4 D5 D6 D7 1 -0.27514 0.03421 0.00460 -0.02374 -0.19008 D8 D9 D10 D11 D12 1 -0.21842 -0.04671 -0.03452 0.04023 0.28328 D13 D14 D15 D16 D17 1 0.29546 0.37022 0.00072 -0.02206 0.02047 D18 D19 D20 D21 D22 1 0.03068 0.00235 0.09701 0.07551 0.04642 D23 D24 D25 D26 D27 1 0.20786 0.12570 0.04432 -0.03784 -0.20782 D28 D29 D30 D31 D32 1 -0.15658 -0.14885 -0.05342 -0.00217 0.00555 D33 D34 D35 D36 D37 1 -0.01050 -0.09227 0.07049 -0.01128 -0.18745 D38 D39 D40 D41 D42 1 -0.03185 -0.10471 0.05089 0.17637 0.13626 D43 D44 D45 D46 D47 1 0.15253 0.02756 -0.01255 0.00373 0.00002 D48 D49 D50 D51 D52 1 -0.04300 -0.07564 0.05181 0.00880 -0.02385 D53 D54 D55 D56 D57 1 0.02693 -0.01609 -0.04873 0.05142 -0.00644 D58 1 0.02430 RFO step: Lambda0=2.101595465D-02 Lambda=-2.27050157D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02643709 RMS(Int)= 0.00058877 Iteration 2 RMS(Cart)= 0.00049595 RMS(Int)= 0.00029319 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00029319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60890 0.04169 0.00000 0.02580 0.02595 2.63485 R2 2.05336 -0.00230 0.00000 -0.00329 -0.00331 2.05005 R3 2.81602 0.01117 0.00000 -0.00478 -0.00481 2.81121 R4 2.00353 -0.00305 0.00000 -0.01188 -0.01183 1.99170 R5 2.86416 0.00156 0.00000 0.01112 0.01127 2.87543 R6 3.69511 0.05175 0.00000 0.04102 0.04113 3.73625 R7 3.57585 0.15323 0.00000 0.07780 0.07760 3.65345 R8 2.30429 0.01135 0.00000 0.00171 0.00171 2.30600 R9 2.65975 -0.00117 0.00000 -0.00070 -0.00089 2.65885 R10 3.40610 0.11189 0.00000 0.06686 0.06677 3.47287 R11 2.30903 0.05108 0.00000 0.00127 0.00127 2.31030 R12 2.69007 0.06628 0.00000 0.00933 0.00925 2.69933 R13 1.92607 0.30306 0.00000 0.11867 0.11883 2.04489 R14 2.56764 0.02152 0.00000 0.01533 0.01533 2.58297 R15 2.81452 0.02330 0.00000 0.00375 0.00378 2.81830 R16 2.08177 0.00181 0.00000 0.00116 0.00116 2.08293 R17 2.69133 -0.00930 0.00000 -0.02150 -0.02151 2.66982 R18 2.07814 0.00075 0.00000 -0.00008 -0.00008 2.07806 R19 2.57471 0.02741 0.00000 0.01714 0.01711 2.59182 R20 2.07893 0.00097 0.00000 0.00043 0.00043 2.07935 R21 2.83720 0.05405 0.00000 0.01184 0.01179 2.84899 R22 2.08016 0.00184 0.00000 0.00060 0.00060 2.08076 R23 2.86134 -0.00853 0.00000 -0.00371 -0.00367 2.85767 R24 2.18948 0.08823 0.00000 0.01741 0.01755 2.20703 R25 2.11779 0.00085 0.00000 -0.00294 -0.00294 2.11485 R26 2.12501 0.00028 0.00000 -0.00199 -0.00199 2.12303 R27 2.14810 0.03032 0.00000 0.00693 0.00689 2.15499 A1 2.25891 0.00259 0.00000 -0.00726 -0.00773 2.25119 A2 1.90892 0.01370 0.00000 0.00480 0.00484 1.91375 A3 2.11328 -0.01508 0.00000 -0.00029 -0.00073 2.11255 A4 2.22620 0.02904 0.00000 -0.02354 -0.02409 2.20211 A5 1.84032 -0.00644 0.00000 -0.01308 -0.01323 1.82709 A6 2.20650 -0.01870 0.00000 0.02769 0.02647 2.23297 A7 2.34839 0.00398 0.00000 -0.00211 -0.00213 2.34626 A8 1.89583 -0.00691 0.00000 0.00404 0.00404 1.89987 A9 2.03871 0.00268 0.00000 -0.00214 -0.00215 2.03656 A10 2.34102 0.01893 0.00000 -0.00436 -0.00446 2.33656 A11 1.90778 -0.00837 0.00000 0.00549 0.00560 1.91338 A12 1.37122 -0.05428 0.00000 -0.00110 -0.00094 1.37027 A13 2.03414 -0.01077 0.00000 -0.00155 -0.00175 2.03240 A14 1.89914 0.01836 0.00000 0.01081 0.01083 1.90997 A15 1.41584 0.05119 0.00000 0.00896 0.00917 1.42502 A16 1.87165 0.00768 0.00000 -0.00150 -0.00155 1.87011 A17 2.14637 0.00243 0.00000 0.00224 0.00149 2.14786 A18 2.11962 -0.00046 0.00000 -0.00203 -0.00213 2.11749 A19 2.01223 -0.00274 0.00000 -0.00452 -0.00460 2.00763 A20 2.09048 -0.00464 0.00000 -0.00726 -0.00781 2.08268 A21 2.12356 0.00183 0.00000 -0.00360 -0.00352 2.12004 A22 2.06781 0.00208 0.00000 0.00943 0.00950 2.07732 A23 2.10778 -0.00272 0.00000 -0.00036 -0.00091 2.10687 A24 2.06136 0.00164 0.00000 0.00696 0.00708 2.06844 A25 2.11304 0.00088 0.00000 -0.00767 -0.00754 2.10550 A26 2.14887 0.01466 0.00000 0.00497 0.00420 2.15307 A27 2.11213 -0.00679 0.00000 -0.00571 -0.00586 2.10627 A28 2.02101 -0.00894 0.00000 -0.00154 -0.00171 2.01929 A29 1.99024 -0.02389 0.00000 -0.00429 -0.00482 1.98542 A30 1.86128 0.02978 0.00000 -0.01157 -0.01163 1.84965 A31 1.93043 0.00698 0.00000 0.00940 0.00947 1.93991 A32 1.87891 -0.02492 0.00000 -0.01662 -0.01669 1.86222 A33 1.93016 0.02992 0.00000 0.01468 0.01477 1.94493 A34 1.86661 -0.01921 0.00000 0.00722 0.00731 1.87391 A35 1.99949 0.01800 0.00000 -0.00363 -0.00411 1.99538 A36 1.88470 -0.01878 0.00000 0.00522 0.00530 1.89000 A37 1.88204 0.00106 0.00000 -0.01553 -0.01544 1.86661 A38 1.92640 0.00494 0.00000 0.00965 0.00978 1.93618 A39 1.87978 -0.03029 0.00000 -0.00653 -0.00656 1.87322 A40 1.88824 0.02640 0.00000 0.01112 0.01108 1.89932 A41 2.69958 -0.00420 0.00000 -0.01913 -0.01878 2.68080 D1 -0.06063 0.01128 0.00000 -0.01306 -0.01218 -0.07281 D2 -3.05604 -0.01412 0.00000 0.04786 0.04720 -3.00884 D3 3.01110 0.03108 0.00000 -0.05911 -0.05776 2.95334 D4 0.01569 0.00568 0.00000 0.00182 0.00161 0.01731 D5 -3.13866 -0.00047 0.00000 0.00162 0.00156 -3.13710 D6 -0.02314 -0.01347 0.00000 -0.00868 -0.00849 -0.03163 D7 -0.06007 0.01808 0.00000 -0.04025 -0.04013 -0.10021 D8 3.05545 0.00509 0.00000 -0.05055 -0.05018 3.00527 D9 3.11278 -0.00768 0.00000 -0.01613 -0.01640 3.09637 D10 -0.00357 0.00384 0.00000 0.00545 0.00558 0.00201 D11 -1.33436 -0.03264 0.00000 -0.00234 -0.00248 -1.33684 D12 0.11520 -0.03794 0.00000 0.04947 0.05006 0.16526 D13 -3.00115 -0.02642 0.00000 0.07105 0.07204 -2.92911 D14 1.95125 -0.06291 0.00000 0.06326 0.06398 2.01523 D15 0.02004 0.01531 0.00000 0.01174 0.01162 0.03166 D16 3.14081 0.00498 0.00000 0.00350 0.00357 -3.13880 D17 -0.01062 -0.01209 0.00000 -0.01067 -0.01068 -0.02130 D18 -3.13195 -0.00333 0.00000 0.00671 0.00708 -3.12487 D19 1.28954 -0.04830 0.00000 -0.00965 -0.00939 1.28015 D20 -0.68844 -0.03297 0.00000 0.02246 0.02241 -0.66603 D21 1.63228 -0.02725 0.00000 0.01799 0.01790 1.65018 D22 -2.64150 -0.02336 0.00000 0.01893 0.01886 -2.62264 D23 0.14544 0.02337 0.00000 0.06897 0.06892 0.21435 D24 -3.05248 0.00794 0.00000 0.03901 0.03907 -3.01341 D25 -3.10814 0.01457 0.00000 0.02032 0.02021 -3.08793 D26 -0.02287 -0.00087 0.00000 -0.00965 -0.00964 -0.03251 D27 -0.41116 -0.01250 0.00000 -0.05816 -0.05813 -0.46930 D28 1.74300 -0.00796 0.00000 -0.04416 -0.04422 1.69879 D29 -2.50354 0.01378 0.00000 -0.03653 -0.03661 -2.54015 D30 2.83607 -0.00430 0.00000 -0.01237 -0.01235 2.82372 D31 -1.29295 0.00024 0.00000 0.00162 0.00157 -1.29138 D32 0.74369 0.02198 0.00000 0.00926 0.00918 0.75287 D33 0.11664 -0.01009 0.00000 -0.00772 -0.00771 0.10894 D34 -3.07264 -0.01505 0.00000 -0.03342 -0.03356 -3.10620 D35 -2.97042 0.00485 0.00000 0.02169 0.02181 -2.94861 D36 0.12348 -0.00011 0.00000 -0.00401 -0.00405 0.11944 D37 -0.08453 -0.02493 0.00000 -0.06423 -0.06418 -0.14871 D38 3.11151 0.00006 0.00000 -0.01163 -0.01173 3.09979 D39 3.10617 -0.01984 0.00000 -0.03817 -0.03818 3.06799 D40 0.01903 0.00515 0.00000 0.01443 0.01427 0.03330 D41 -0.18833 0.04210 0.00000 0.06977 0.06965 -0.11868 D42 1.88296 0.01721 0.00000 0.03886 0.03877 1.92173 D43 -2.37666 0.01481 0.00000 0.04575 0.04569 -2.33098 D44 2.90143 0.01833 0.00000 0.01957 0.01946 2.92089 D45 -1.31046 -0.00656 0.00000 -0.01133 -0.01142 -1.32189 D46 0.71310 -0.00896 0.00000 -0.00445 -0.00450 0.70860 D47 0.40619 -0.02547 0.00000 -0.01287 -0.01292 0.39327 D48 -1.72545 -0.01761 0.00000 -0.02457 -0.02451 -1.74996 D49 2.49983 -0.03430 0.00000 -0.03949 -0.03946 2.46037 D50 -1.65503 -0.03150 0.00000 0.01537 0.01522 -1.63981 D51 2.49651 -0.02364 0.00000 0.00367 0.00363 2.50014 D52 0.43861 -0.04034 0.00000 -0.01126 -0.01132 0.42729 D53 2.59467 -0.01031 0.00000 0.00836 0.00827 2.60293 D54 0.46303 -0.00245 0.00000 -0.00334 -0.00333 0.45970 D55 -1.59488 -0.01915 0.00000 -0.01826 -0.01827 -1.61315 D56 0.00794 -0.01869 0.00000 0.00710 0.00704 0.01498 D57 2.15060 -0.04407 0.00000 -0.01393 -0.01404 2.13656 D58 -2.05794 -0.03223 0.00000 -0.00157 -0.00167 -2.05961 Item Value Threshold Converged? Maximum Force 0.303056 0.000450 NO RMS Force 0.039506 0.000300 NO Maximum Displacement 0.093614 0.001800 NO RMS Displacement 0.026436 0.001200 NO Predicted change in Energy=-5.844358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649875 1.255204 -0.016557 2 6 0 0.744347 1.269310 -0.021696 3 1 0 -1.341066 2.088488 -0.085590 4 1 0 1.357373 2.115805 -0.157651 5 6 0 -1.136084 -0.150131 -0.057439 6 8 0 -2.238826 -0.672443 -0.072867 7 6 0 1.144657 -0.196946 -0.093458 8 8 0 2.216773 -0.780040 -0.165688 9 8 0 -0.027123 -1.013011 -0.130287 10 6 0 -1.328429 1.830268 1.874571 11 6 0 -0.643166 3.002291 1.716309 12 6 0 0.769516 2.983475 1.717103 13 6 0 1.454269 1.795471 1.746484 14 6 0 0.789166 0.460380 1.965791 15 6 0 -0.679321 0.560984 2.312518 16 1 0 -2.429300 1.799521 1.829097 17 1 0 -1.163984 3.948229 1.508448 18 1 0 1.307595 3.938628 1.622672 19 1 0 2.554563 1.780080 1.707533 20 1 0 0.855077 -0.103150 0.944960 21 1 0 -0.839371 0.446534 3.418612 22 1 0 -1.214643 -0.289415 1.773353 23 1 0 1.346793 -0.149372 2.720581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394303 0.000000 3 H 1.084838 2.241447 0.000000 4 H 2.188512 1.053964 2.699540 0.000000 5 C 1.487628 2.356292 2.248161 3.370733 0.000000 6 O 2.498751 3.559823 2.903252 4.551281 1.220281 7 C 2.309761 1.521612 3.376698 2.323399 2.281506 8 O 3.518825 2.527569 4.570896 3.020687 3.413232 9 O 2.354900 2.411628 3.368641 3.421560 1.407005 10 C 2.089857 2.864770 1.977136 3.380088 2.773381 11 C 2.460728 2.819411 2.137508 2.880927 3.650605 12 C 2.829694 2.441806 2.916377 2.147820 4.074285 13 C 2.797789 1.976688 3.355034 1.933322 3.708023 14 C 2.575323 2.146272 3.375913 2.751781 2.858806 15 C 2.430515 2.824378 2.919263 3.559119 2.516151 16 H 2.620893 3.711954 2.221212 4.287902 3.005424 17 H 3.137250 3.627627 2.455800 3.534248 4.387407 18 H 3.703988 3.185350 3.654665 2.548472 5.050969 19 H 3.676467 2.554996 4.299574 2.241626 4.523464 20 H 2.243774 1.682359 3.269305 2.528204 2.229739 21 H 3.534154 3.875673 3.902197 4.516836 3.539347 22 H 2.430759 3.080498 3.020939 4.016109 1.837762 23 H 3.667621 3.145740 4.484105 3.662699 3.725866 6 7 8 9 10 6 O 0.000000 7 C 3.416793 0.000000 8 O 4.457864 1.222558 0.000000 9 O 2.238507 1.428422 2.256236 0.000000 10 C 3.299227 3.754849 4.852301 3.714444 0.000000 11 C 4.387590 4.087381 5.101685 4.462295 1.366847 12 C 5.061605 3.678850 4.450112 4.474303 2.399178 13 C 4.799957 2.729647 3.297130 3.688409 2.785862 14 C 3.822061 2.190653 2.849545 2.689006 2.523712 15 C 3.105392 3.112889 4.040695 2.978275 1.491382 16 H 3.124796 4.522750 5.676205 4.185687 1.102239 17 H 5.000645 5.007834 6.048866 5.347131 2.155654 18 H 6.059202 4.480471 5.127442 5.419693 3.384857 19 H 5.671091 3.023250 3.190184 4.224222 3.886908 20 H 3.306403 1.082112 1.883064 1.662011 3.061043 21 H 3.924412 4.084736 4.867412 3.922334 2.130249 22 H 2.145737 3.009955 3.971802 2.357465 2.125147 23 H 4.575327 2.821691 3.079798 3.280391 3.433879 11 12 13 14 15 11 C 0.000000 12 C 1.412807 0.000000 13 C 2.420033 1.371533 0.000000 14 C 2.928331 2.535397 1.507622 0.000000 15 C 2.513314 2.884806 2.529142 1.512215 0.000000 16 H 2.156305 3.412728 3.884450 3.488625 2.197748 17 H 1.099662 2.170877 3.397981 4.023561 3.514947 18 H 2.165863 1.100347 2.151735 3.533370 3.978970 19 H 3.423353 2.152822 1.101091 2.219219 3.508591 20 H 3.533196 3.182889 2.146214 1.167908 2.160016 21 H 3.077048 3.452494 3.142678 2.182432 1.123458 22 H 3.341432 3.827774 3.386822 2.148133 1.140372 23 H 3.860243 3.339902 2.177804 1.119131 2.185466 16 17 18 19 20 16 H 0.000000 17 H 2.514118 0.000000 18 H 4.310775 2.474236 0.000000 19 H 4.985384 4.309071 2.494285 0.000000 20 H 3.897306 4.561557 4.123110 2.648836 0.000000 21 H 2.623930 4.001995 4.475442 4.028017 3.048322 22 H 2.417055 4.246218 4.925519 4.300472 2.237113 23 H 4.341867 4.956168 4.233046 2.491538 1.843028 21 22 23 21 H 0.000000 22 H 1.841013 0.000000 23 H 2.371004 2.734558 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 -0.015361 0.653781 -1.002322 2 6 0 -0.036623 -0.740121 -0.976524 3 1 0 0.678022 1.316486 -1.509190 4 1 0 0.604858 -1.382059 -1.512487 5 6 0 -1.229487 1.185198 -0.326650 6 8 0 -1.660554 2.304182 -0.100505 7 6 0 -1.338370 -1.093056 -0.272114 8 8 0 -1.898669 -2.146291 -0.004888 9 8 0 -2.030569 0.104286 0.085128 10 6 0 1.467180 1.335198 0.303528 11 6 0 2.374404 0.610154 -0.417255 12 6 0 2.327595 -0.801050 -0.368923 13 6 0 1.310071 -1.446179 0.286484 14 6 0 0.294201 -0.735236 1.144092 15 6 0 0.591469 0.733123 1.349882 16 1 0 1.441635 2.435879 0.250821 17 1 0 3.088954 1.097283 -1.096506 18 1 0 3.085206 -1.371157 -0.927283 19 1 0 1.252583 -2.545760 0.290605 20 1 0 -0.716267 -0.794592 0.561477 21 1 0 1.067238 0.909738 2.352184 22 1 0 -0.403145 1.289647 1.311525 23 1 0 0.148789 -1.263762 2.119781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108984 1.0007789 0.7077185 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 442.6318138843 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= 20.396712 Diff= 0.161D+02 RMSDP= 0.188D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 6.961106 Diff=-0.134D+02 RMSDP= 0.542D-02. It= 3 PL= 0.169D-01 DiagD=F ESCF= 6.036521 Diff=-0.925D+00 RMSDP= 0.256D-02. It= 4 PL= 0.495D-02 DiagD=F ESCF= 5.887882 Diff=-0.149D+00 RMSDP= 0.436D-03. It= 5 PL= 0.298D-02 DiagD=F ESCF= 5.927317 Diff= 0.394D-01 RMSDP= 0.226D-03. It= 6 PL= 0.151D-02 DiagD=F ESCF= 5.926327 Diff=-0.990D-03 RMSDP= 0.277D-03. It= 7 PL= 0.340D-03 DiagD=F ESCF= 5.925349 Diff=-0.978D-03 RMSDP= 0.620D-04. It= 8 PL= 0.194D-03 DiagD=F ESCF= 5.925702 Diff= 0.353D-03 RMSDP= 0.463D-04. It= 9 PL= 0.167D-03 DiagD=F ESCF= 5.925668 Diff=-0.339D-04 RMSDP= 0.113D-03. It= 10 PL= 0.371D-04 DiagD=F ESCF= 5.925545 Diff=-0.123D-03 RMSDP= 0.955D-05. It= 11 PL= 0.436D-04 DiagD=F ESCF= 5.925622 Diff= 0.771D-04 RMSDP= 0.744D-05. It= 12 PL= 0.290D-04 DiagD=F ESCF= 5.925621 Diff=-0.871D-06 RMSDP= 0.162D-04. It= 13 PL= 0.965D-05 DiagD=F ESCF= 5.925619 Diff=-0.263D-05 RMSDP= 0.201D-05. 4-point extrapolation. It= 14 PL= 0.736D-05 DiagD=F ESCF= 5.925620 Diff= 0.146D-05 RMSDP= 0.156D-05. It= 15 PL= 0.773D-05 DiagD=F ESCF= 5.925620 Diff= 0.885D-07 RMSDP= 0.172D-04. It= 16 PL= 0.144D-04 DiagD=F ESCF= 5.925618 Diff=-0.239D-05 RMSDP= 0.288D-05. It= 17 PL= 0.943D-05 DiagD=F ESCF= 5.925620 Diff= 0.240D-05 RMSDP= 0.219D-05. 3-point extrapolation. It= 18 PL= 0.777D-05 DiagD=F ESCF= 5.925620 Diff=-0.750D-07 RMSDP= 0.752D-05. It= 19 PL= 0.375D-04 DiagD=F ESCF= 5.925620 Diff=-0.188D-07 RMSDP= 0.240D-05. It= 20 PL= 0.825D-05 DiagD=F ESCF= 5.925620 Diff= 0.402D-07 RMSDP= 0.185D-05. It= 21 PL= 0.657D-05 DiagD=F ESCF= 5.925620 Diff=-0.533D-07 RMSDP= 0.663D-05. It= 22 PL= 0.715D-06 DiagD=F ESCF= 5.925620 Diff=-0.382D-06 RMSDP= 0.102D-06. It= 23 PL= 0.586D-06 DiagD=F ESCF= 5.925620 Diff= 0.304D-06 RMSDP= 0.857D-07. Energy= 0.217766784750 NIter= 24. Dipole moment= 2.174155 -0.051265 -0.246859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012948563 0.000657881 -0.045460399 2 6 -0.032350200 0.011554937 -0.105007670 3 1 -0.005698746 0.001184262 -0.034584219 4 1 0.022614545 0.015526819 -0.043555487 5 6 -0.003163871 0.000567578 -0.034954761 6 8 -0.007404760 -0.004027286 -0.006267176 7 6 0.046845496 -0.015417847 -0.162193697 8 8 0.030989765 -0.016902799 -0.028599309 9 8 -0.031729365 -0.029164351 -0.047617720 10 6 -0.006093350 -0.007735027 0.024758029 11 6 0.012207018 0.020970466 0.024784428 12 6 -0.007168459 0.021723798 0.029304774 13 6 0.002186078 -0.011332487 0.028433505 14 6 0.001908769 0.018874197 0.125076118 15 6 -0.003829714 -0.000895479 0.026387400 16 1 -0.001435910 0.000578713 0.001507326 17 1 -0.000716730 0.000660039 0.001635724 18 1 0.001192175 0.000301393 -0.000027164 19 1 0.001320499 -0.000932911 0.001490125 20 1 -0.008217579 -0.002381153 0.213962414 21 1 0.001219770 -0.001869645 -0.000044157 22 1 0.000687032 -0.002143997 0.030173306 23 1 -0.000413900 0.000202898 0.000798610 ------------------------------------------------------------------- Cartesian Forces: Max 0.213962414 RMS 0.042106259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.243208579 RMS 0.031282466 Search for a saddle point. Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02052 0.00249 0.00430 0.01229 0.01535 Eigenvalues --- 0.01543 0.01859 0.02090 0.02519 0.02636 Eigenvalues --- 0.02919 0.03124 0.03428 0.03957 0.04502 Eigenvalues --- 0.05067 0.05737 0.06246 0.07586 0.07800 Eigenvalues --- 0.07932 0.09698 0.10271 0.10962 0.11377 Eigenvalues --- 0.11603 0.11655 0.11960 0.13602 0.14062 Eigenvalues --- 0.15247 0.16182 0.18640 0.21263 0.23305 Eigenvalues --- 0.25405 0.27273 0.29551 0.32436 0.33207 Eigenvalues --- 0.33575 0.35292 0.35321 0.35881 0.36762 Eigenvalues --- 0.36871 0.37187 0.38524 0.40938 0.42556 Eigenvalues --- 0.44419 0.46800 0.50481 0.53576 0.59033 Eigenvalues --- 0.64436 0.72393 0.77359 0.88113 1.15440 Eigenvalues --- 1.21681 1.29541 2.066781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12620 -0.01310 -0.01445 -0.05879 0.00152 R6 R7 R8 R9 R10 1 -0.07592 -0.14012 0.00192 -0.01535 0.04683 R11 R12 R13 R14 R15 1 -0.00460 0.01719 0.07307 0.07427 0.00673 R16 R17 R18 R19 R20 1 0.00415 -0.10525 -0.00084 0.08728 -0.00129 R21 R22 R23 R24 R25 1 0.03952 0.00467 -0.01547 0.00587 -0.00304 R26 R27 A1 A2 A3 1 -0.00402 -0.01399 -0.03960 0.00791 0.00945 A4 A5 A6 A7 A8 1 -0.09140 -0.04902 0.08109 -0.00860 0.00741 A9 A10 A11 A12 A13 1 0.00035 -0.02138 0.02875 0.02903 -0.00777 A14 A15 A16 A17 A18 1 0.04639 -0.07521 0.00471 0.02235 -0.02381 A19 A20 A21 A22 A23 1 -0.02134 -0.03583 -0.01199 0.04198 -0.02396 A24 A25 A26 A27 A28 1 0.03822 -0.01938 0.03889 -0.03639 -0.01680 A29 A30 A31 A32 A33 1 -0.03908 -0.01795 0.02873 -0.01150 0.02541 A34 A35 A36 A37 A38 1 0.01300 -0.02607 0.02235 -0.04075 0.04148 A39 A40 A41 D1 D2 1 -0.01386 0.01509 -0.16750 -0.01808 0.25572 D3 D4 D5 D6 D7 1 -0.24133 0.03248 0.00986 -0.02055 -0.19640 D8 D9 D10 D11 D12 1 -0.22681 -0.04607 -0.03491 0.04432 0.26227 D13 D14 D15 D16 D17 1 0.27343 0.35266 -0.00255 -0.02709 0.02291 D18 D19 D20 D21 D22 1 0.03253 0.01650 0.09745 0.08552 0.05332 D23 D24 D25 D26 D27 1 0.21618 0.13878 0.03580 -0.04160 -0.21586 D28 D29 D30 D31 D32 1 -0.16290 -0.15529 -0.04535 0.00761 0.01522 D33 D34 D35 D36 D37 1 -0.01005 -0.09006 0.06801 -0.01199 -0.19695 D38 D39 D40 D41 D42 1 -0.02858 -0.11766 0.05071 0.18438 0.13760 D43 D44 D45 D46 D47 1 0.15742 0.02238 -0.02440 -0.00457 -0.00180 D48 D49 D50 D51 D52 1 -0.04454 -0.07787 0.04923 0.00649 -0.02684 D53 D54 D55 D56 D57 1 0.02683 -0.01590 -0.04923 0.04144 -0.01960 D58 1 0.01084 RFO step: Lambda0=7.570915820D-03 Lambda=-1.75450477D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.02695190 RMS(Int)= 0.00062400 Iteration 2 RMS(Cart)= 0.00068557 RMS(Int)= 0.00017512 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00017512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63485 0.03029 0.00000 0.02058 0.02067 2.65552 R2 2.05005 -0.00104 0.00000 -0.00199 -0.00198 2.04807 R3 2.81121 0.00871 0.00000 -0.00224 -0.00223 2.80898 R4 1.99170 0.00182 0.00000 0.00151 0.00150 1.99320 R5 2.87543 0.00338 0.00000 0.00863 0.00868 2.88411 R6 3.73625 0.04647 0.00000 0.05639 0.05632 3.79257 R7 3.65345 0.12737 0.00000 0.09002 0.09006 3.74351 R8 2.30600 0.00849 0.00000 0.00132 0.00132 2.30732 R9 2.65885 0.00059 0.00000 0.00104 0.00095 2.65981 R10 3.47287 0.09273 0.00000 0.08205 0.08209 3.55495 R11 2.31030 0.03693 0.00000 0.00032 0.00032 2.31063 R12 2.69933 0.04809 0.00000 0.00529 0.00524 2.70456 R13 2.04489 0.24321 0.00000 0.13710 0.13709 2.18198 R14 2.58297 0.01693 0.00000 0.01591 0.01591 2.59887 R15 2.81830 0.01679 0.00000 0.00273 0.00271 2.82101 R16 2.08293 0.00136 0.00000 0.00105 0.00105 2.08398 R17 2.66982 -0.00619 0.00000 -0.01861 -0.01863 2.65119 R18 2.07806 0.00060 0.00000 0.00002 0.00002 2.07808 R19 2.59182 0.02026 0.00000 0.01579 0.01578 2.60760 R20 2.07935 0.00085 0.00000 0.00046 0.00046 2.07981 R21 2.84899 0.03685 0.00000 0.00548 0.00550 2.85449 R22 2.08076 0.00128 0.00000 0.00058 0.00058 2.08134 R23 2.85767 -0.00657 0.00000 -0.00188 -0.00186 2.85581 R24 2.20703 0.06168 0.00000 0.00451 0.00450 2.21152 R25 2.11485 0.00022 0.00000 -0.00319 -0.00319 2.11166 R26 2.12303 -0.00003 0.00000 -0.00223 -0.00223 2.12080 R27 2.15499 0.02358 0.00000 0.00546 0.00547 2.16047 A1 2.25119 0.00319 0.00000 -0.00401 -0.00441 2.24677 A2 1.91375 0.00887 0.00000 -0.00130 -0.00137 1.91238 A3 2.11255 -0.01056 0.00000 0.00088 0.00050 2.11305 A4 2.20211 0.02200 0.00000 -0.01241 -0.01272 2.18939 A5 1.82709 -0.00344 0.00000 -0.00543 -0.00546 1.82163 A6 2.23297 -0.01407 0.00000 0.00915 0.00860 2.24157 A7 2.34626 0.00270 0.00000 -0.00259 -0.00262 2.34365 A8 1.89987 -0.00446 0.00000 0.00512 0.00514 1.90502 A9 2.03656 0.00146 0.00000 -0.00282 -0.00286 2.03370 A10 2.33656 0.01413 0.00000 -0.00339 -0.00353 2.33303 A11 1.91338 -0.00703 0.00000 0.00208 0.00204 1.91542 A12 1.37027 -0.03836 0.00000 0.00771 0.00778 1.37805 A13 2.03240 -0.00750 0.00000 0.00026 0.00011 2.03250 A14 1.90997 0.01230 0.00000 0.00361 0.00357 1.91354 A15 1.42502 0.03949 0.00000 0.01322 0.01331 1.43832 A16 1.87011 0.00560 0.00000 -0.00086 -0.00090 1.86921 A17 2.14786 0.00078 0.00000 -0.00037 -0.00110 2.14676 A18 2.11749 0.00006 0.00000 -0.00237 -0.00250 2.11499 A19 2.00763 -0.00179 0.00000 -0.00358 -0.00371 2.00392 A20 2.08268 -0.00351 0.00000 -0.00630 -0.00685 2.07583 A21 2.12004 0.00109 0.00000 -0.00425 -0.00413 2.11590 A22 2.07732 0.00145 0.00000 0.00850 0.00860 2.08592 A23 2.10687 -0.00254 0.00000 -0.00280 -0.00331 2.10356 A24 2.06844 0.00148 0.00000 0.00740 0.00754 2.07598 A25 2.10550 0.00076 0.00000 -0.00608 -0.00594 2.09956 A26 2.15307 0.00935 0.00000 0.00252 0.00173 2.15479 A27 2.10627 -0.00455 0.00000 -0.00488 -0.00505 2.10122 A28 2.01929 -0.00654 0.00000 -0.00222 -0.00239 2.01690 A29 1.98542 -0.01553 0.00000 -0.00064 -0.00127 1.98415 A30 1.84965 0.01894 0.00000 -0.01721 -0.01735 1.83229 A31 1.93991 0.00535 0.00000 0.00894 0.00903 1.94893 A32 1.86222 -0.02182 0.00000 -0.02059 -0.02060 1.84162 A33 1.94493 0.02328 0.00000 0.01574 0.01579 1.96072 A34 1.87391 -0.01192 0.00000 0.01127 0.01135 1.88526 A35 1.99538 0.01224 0.00000 -0.00640 -0.00679 1.98859 A36 1.89000 -0.01305 0.00000 0.00642 0.00652 1.89652 A37 1.86661 -0.00010 0.00000 -0.01493 -0.01488 1.85172 A38 1.93618 0.00368 0.00000 0.00906 0.00914 1.94532 A39 1.87322 -0.02224 0.00000 -0.00341 -0.00346 1.86976 A40 1.89932 0.02041 0.00000 0.00903 0.00902 1.90834 A41 2.68080 -0.00244 0.00000 -0.01664 -0.01662 2.66419 D1 -0.07281 0.00801 0.00000 -0.00010 0.00016 -0.07265 D2 -3.00884 -0.01112 0.00000 0.04035 0.04018 -2.96866 D3 2.95334 0.02245 0.00000 -0.04472 -0.04428 2.90905 D4 0.01731 0.00333 0.00000 -0.00427 -0.00427 0.01304 D5 -3.13710 0.00004 0.00000 0.00461 0.00460 -3.13250 D6 -0.03163 -0.01089 0.00000 -0.00596 -0.00595 -0.03758 D7 -0.10021 0.01407 0.00000 -0.03622 -0.03621 -0.13642 D8 3.00527 0.00314 0.00000 -0.04679 -0.04677 2.95850 D9 3.09637 -0.00642 0.00000 -0.01619 -0.01627 3.08010 D10 0.00201 0.00509 0.00000 0.01301 0.01299 0.01500 D11 -1.33684 -0.02457 0.00000 -0.00413 -0.00426 -1.34111 D12 0.16526 -0.03180 0.00000 0.02872 0.02888 0.19414 D13 -2.92911 -0.02028 0.00000 0.05792 0.05814 -2.87097 D14 2.01523 -0.04994 0.00000 0.04078 0.04088 2.05611 D15 0.03166 0.01363 0.00000 0.01404 0.01404 0.04570 D16 -3.13880 0.00495 0.00000 0.00557 0.00557 -3.13324 D17 -0.02130 -0.01182 0.00000 -0.01672 -0.01672 -0.03802 D18 -3.12487 -0.00321 0.00000 0.00691 0.00704 -3.11784 D19 1.28015 -0.03569 0.00000 -0.00341 -0.00331 1.27684 D20 -0.66603 -0.02383 0.00000 0.02002 0.02008 -0.64595 D21 1.65018 -0.01945 0.00000 0.01886 0.01886 1.66904 D22 -2.62264 -0.01469 0.00000 0.02339 0.02336 -2.59927 D23 0.21435 0.02016 0.00000 0.06816 0.06807 0.28243 D24 -3.01341 0.00715 0.00000 0.04077 0.04080 -2.97261 D25 -3.08793 0.01254 0.00000 0.01839 0.01833 -3.06960 D26 -0.03251 -0.00048 0.00000 -0.00900 -0.00894 -0.04145 D27 -0.46930 -0.00975 0.00000 -0.05367 -0.05356 -0.52286 D28 1.69879 -0.00636 0.00000 -0.04142 -0.04141 1.65737 D29 -2.54015 0.01080 0.00000 -0.03544 -0.03544 -2.57559 D30 2.82372 -0.00271 0.00000 -0.00685 -0.00680 2.81693 D31 -1.29138 0.00068 0.00000 0.00540 0.00535 -1.28603 D32 0.75287 0.01785 0.00000 0.01138 0.01133 0.76420 D33 0.10894 -0.00857 0.00000 -0.00875 -0.00876 0.10017 D34 -3.10620 -0.01311 0.00000 -0.03192 -0.03199 -3.13819 D35 -2.94861 0.00414 0.00000 0.01857 0.01865 -2.92996 D36 0.11944 -0.00040 0.00000 -0.00459 -0.00458 0.11486 D37 -0.14871 -0.02160 0.00000 -0.06408 -0.06395 -0.21266 D38 3.09979 -0.00085 0.00000 -0.01042 -0.01036 3.08943 D39 3.06799 -0.01699 0.00000 -0.04100 -0.04098 3.02701 D40 0.03330 0.00376 0.00000 0.01267 0.01261 0.04591 D41 -0.11868 0.03555 0.00000 0.07204 0.07201 -0.04667 D42 1.92173 0.01256 0.00000 0.03556 0.03562 1.95735 D43 -2.33098 0.01199 0.00000 0.04365 0.04365 -2.28733 D44 2.92089 0.01580 0.00000 0.02066 0.02062 2.94151 D45 -1.32189 -0.00720 0.00000 -0.01582 -0.01577 -1.33765 D46 0.70860 -0.00776 0.00000 -0.00773 -0.00773 0.70086 D47 0.39327 -0.02096 0.00000 -0.01675 -0.01684 0.37642 D48 -1.74996 -0.01567 0.00000 -0.02760 -0.02758 -1.77755 D49 2.46037 -0.02895 0.00000 -0.04159 -0.04163 2.41874 D50 -1.63981 -0.02156 0.00000 0.01789 0.01776 -1.62206 D51 2.50014 -0.01627 0.00000 0.00704 0.00702 2.50716 D52 0.42729 -0.02955 0.00000 -0.00694 -0.00703 0.42026 D53 2.60293 -0.00679 0.00000 0.00813 0.00809 2.61102 D54 0.45970 -0.00150 0.00000 -0.00271 -0.00265 0.45705 D55 -1.61315 -0.01478 0.00000 -0.01670 -0.01670 -1.62985 D56 0.01498 -0.01481 0.00000 -0.00174 -0.00177 0.01321 D57 2.13656 -0.03428 0.00000 -0.02229 -0.02218 2.11438 D58 -2.05961 -0.02482 0.00000 -0.00889 -0.00884 -2.06845 Item Value Threshold Converged? Maximum Force 0.243209 0.000450 NO RMS Force 0.031282 0.000300 NO Maximum Displacement 0.099828 0.001800 NO RMS Displacement 0.026926 0.001200 NO Predicted change in Energy=-5.578480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652722 1.254459 -0.027632 2 6 0 0.752415 1.266999 -0.039074 3 1 0 -1.339083 2.087523 -0.125192 4 1 0 1.355132 2.115451 -0.210450 5 6 0 -1.138555 -0.149506 -0.076312 6 8 0 -2.243297 -0.669129 -0.094445 7 6 0 1.143771 -0.206111 -0.117086 8 8 0 2.212988 -0.791893 -0.210378 9 8 0 -0.034220 -1.017299 -0.168300 10 6 0 -1.319326 1.821149 1.863893 11 6 0 -0.638783 3.009692 1.739078 12 6 0 0.764053 2.991807 1.738340 13 6 0 1.449706 1.794332 1.742042 14 6 0 0.794727 0.460423 2.012956 15 6 0 -0.676181 0.562561 2.344329 16 1 0 -2.419730 1.784035 1.801561 17 1 0 -1.168674 3.951452 1.535144 18 1 0 1.308827 3.943218 1.641723 19 1 0 2.549894 1.782056 1.691918 20 1 0 0.847144 -0.114658 0.995063 21 1 0 -0.856095 0.465924 3.447871 22 1 0 -1.204464 -0.291769 1.798343 23 1 0 1.361413 -0.130558 2.773408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405240 0.000000 3 H 1.083792 2.248342 0.000000 4 H 2.192306 1.054756 2.695708 0.000000 5 C 1.486446 2.362973 2.246530 3.371424 0.000000 6 O 2.496915 3.567345 2.901324 4.551488 1.220980 7 C 2.317036 1.526203 3.380146 2.333033 2.283392 8 O 3.526081 2.530149 4.573347 3.031265 3.415183 9 O 2.358647 2.419402 3.368151 3.427273 1.407510 10 C 2.084074 2.867138 2.006940 3.397387 2.771381 11 C 2.490442 2.852059 2.194612 2.928485 3.677764 12 C 2.853820 2.476752 2.951892 2.217015 4.096429 13 C 2.800609 1.984104 3.368957 1.980982 3.712683 14 C 2.624805 2.205262 3.431076 2.827845 2.911123 15 C 2.470926 2.866659 2.977161 3.614499 2.565217 16 H 2.597829 3.703751 2.229862 4.290409 2.984359 17 H 3.159469 3.657190 2.501997 3.575975 4.406308 18 H 3.723418 3.208866 3.684701 2.602579 5.068699 19 H 3.673141 2.548048 4.303411 2.271038 4.523520 20 H 2.273760 1.728406 3.299115 2.585479 2.256560 21 H 3.569632 3.922731 3.953435 4.581897 3.588650 22 H 2.455489 3.104068 3.062538 4.047406 1.881201 23 H 3.717639 3.199077 4.540313 3.734703 3.790925 6 7 8 9 10 6 O 0.000000 7 C 3.418644 0.000000 8 O 4.459483 1.222730 0.000000 9 O 2.237565 1.431192 2.258876 0.000000 10 C 3.300044 3.755117 4.858789 3.719958 0.000000 11 C 4.412482 4.118766 5.136636 4.496693 1.375265 12 C 5.079932 3.716648 4.495921 4.510593 2.393047 13 C 4.804123 2.748041 3.329130 3.709004 2.771842 14 C 3.866086 2.259021 2.919413 2.762009 2.518535 15 C 3.149688 3.156208 4.087588 3.036673 1.492815 16 H 3.105476 4.510036 5.669690 4.173546 1.102793 17 H 5.015989 5.036129 6.081267 5.373750 2.160778 18 H 6.074999 4.509721 5.164210 5.448549 3.385222 19 H 5.672220 3.033560 3.218299 4.239628 3.873238 20 H 3.323446 1.154654 1.943518 1.716094 3.032459 21 H 3.969972 4.142465 4.938032 3.994011 2.135464 22 H 2.191853 3.031570 3.995505 2.400740 2.117052 23 H 4.637734 2.899661 3.172621 3.374574 3.438421 11 12 13 14 15 11 C 0.000000 12 C 1.402950 0.000000 13 C 2.416380 1.379884 0.000000 14 C 2.937471 2.546422 1.510532 0.000000 15 C 2.521146 2.888380 2.529705 1.511229 0.000000 16 H 2.162849 3.405758 3.869908 3.482725 2.196943 17 H 1.099675 2.167404 3.398806 4.033675 3.518794 18 H 2.161974 1.100589 2.155835 3.540053 3.982808 19 H 3.417159 2.157518 1.101398 2.220448 3.510039 20 H 3.538799 3.195229 2.136657 1.170287 2.144683 21 H 3.072126 3.453616 3.160892 2.187288 1.122280 22 H 3.350098 3.828908 3.376331 2.146769 1.143269 23 H 3.864168 3.343257 2.185569 1.117443 2.194610 16 17 18 19 20 16 H 0.000000 17 H 2.516707 0.000000 18 H 4.311584 2.479806 0.000000 19 H 4.970834 4.307970 2.492668 0.000000 20 H 3.863669 4.570389 4.134934 2.642440 0.000000 21 H 2.625397 3.988124 4.476677 4.051708 3.042099 22 H 2.405378 4.251526 4.927096 4.290371 2.210368 23 H 4.348241 4.959580 4.228372 2.498039 1.851280 21 22 23 21 H 0.000000 22 H 1.848351 0.000000 23 H 2.393331 2.749631 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 -0.033059 0.655977 -1.006863 2 6 0 -0.059142 -0.748846 -0.984709 3 1 0 0.637180 1.313276 -1.548475 4 1 0 0.556984 -1.381207 -1.561786 5 6 0 -1.239439 1.187286 -0.319929 6 8 0 -1.665805 2.308290 -0.091119 7 6 0 -1.358848 -1.092248 -0.262119 8 8 0 -1.928546 -2.142566 -0.002605 9 8 0 -2.048496 0.111197 0.090609 10 6 0 1.462497 1.325619 0.280871 11 6 0 2.390106 0.604798 -0.434191 12 6 0 2.343919 -0.796596 -0.386945 13 6 0 1.314868 -1.442256 0.267469 14 6 0 0.340612 -0.740476 1.184003 15 6 0 0.634603 0.730040 1.370997 16 1 0 1.422068 2.425843 0.217433 17 1 0 3.092909 1.100889 -1.119206 18 1 0 3.088198 -1.373572 -0.956544 19 1 0 1.253932 -2.541952 0.261549 20 1 0 -0.686708 -0.785798 0.625317 21 1 0 1.140052 0.925957 2.353672 22 1 0 -0.367452 1.279806 1.344402 23 1 0 0.228906 -1.278400 2.157058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3027440 0.9818070 0.7011030 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 440.1577222889 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= 18.745881 Diff= 0.144D+02 RMSDP= 0.188D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 5.404580 Diff=-0.133D+02 RMSDP= 0.539D-02. It= 3 PL= 0.167D-01 DiagD=F ESCF= 4.486713 Diff=-0.918D+00 RMSDP= 0.252D-02. It= 4 PL= 0.509D-02 DiagD=F ESCF= 4.341548 Diff=-0.145D+00 RMSDP= 0.418D-03. It= 5 PL= 0.243D-02 DiagD=F ESCF= 4.380212 Diff= 0.387D-01 RMSDP= 0.210D-03. It= 6 PL= 0.114D-02 DiagD=F ESCF= 4.379351 Diff=-0.861D-03 RMSDP= 0.249D-03. It= 7 PL= 0.348D-03 DiagD=F ESCF= 4.378556 Diff=-0.795D-03 RMSDP= 0.604D-04. It= 8 PL= 0.200D-03 DiagD=F ESCF= 4.378820 Diff= 0.264D-03 RMSDP= 0.454D-04. It= 9 PL= 0.173D-03 DiagD=F ESCF= 4.378787 Diff=-0.326D-04 RMSDP= 0.110D-03. It= 10 PL= 0.390D-04 DiagD=F ESCF= 4.378670 Diff=-0.118D-03 RMSDP= 0.105D-04. It= 11 PL= 0.462D-04 DiagD=F ESCF= 4.378742 Diff= 0.718D-04 RMSDP= 0.817D-05. 3-point extrapolation. It= 12 PL= 0.311D-04 DiagD=F ESCF= 4.378740 Diff=-0.105D-05 RMSDP= 0.180D-04. It= 13 PL= 0.113D-03 DiagD=F ESCF= 4.378740 Diff=-0.692D-06 RMSDP= 0.969D-05. It= 14 PL= 0.368D-04 DiagD=F ESCF= 4.378741 Diff= 0.133D-05 RMSDP= 0.749D-05. It= 15 PL= 0.282D-04 DiagD=F ESCF= 4.378740 Diff=-0.885D-06 RMSDP= 0.235D-04. It= 16 PL= 0.406D-05 DiagD=F ESCF= 4.378735 Diff=-0.501D-05 RMSDP= 0.675D-06. It= 17 PL= 0.296D-05 DiagD=F ESCF= 4.378739 Diff= 0.367D-05 RMSDP= 0.511D-06. It= 18 PL= 0.142D-05 DiagD=F ESCF= 4.378739 Diff=-0.414D-08 RMSDP= 0.745D-06. It= 19 PL= 0.723D-06 DiagD=F ESCF= 4.378739 Diff=-0.639D-08 RMSDP= 0.214D-06. It= 20 PL= 0.624D-06 DiagD=F ESCF= 4.378739 Diff= 0.165D-08 RMSDP= 0.166D-06. 3-point extrapolation. It= 21 PL= 0.476D-06 DiagD=F ESCF= 4.378739 Diff=-0.449D-09 RMSDP= 0.533D-06. It= 22 PL= 0.218D-05 DiagD=F ESCF= 4.378739 Diff=-0.166D-09 RMSDP= 0.184D-06. It= 23 PL= 0.521D-06 DiagD=F ESCF= 4.378739 Diff= 0.344D-09 RMSDP= 0.142D-06. It= 24 PL= 0.422D-06 DiagD=F ESCF= 4.378739 Diff=-0.389D-09 RMSDP= 0.489D-06. It= 25 PL= 0.615D-07 DiagD=F ESCF= 4.378739 Diff=-0.197D-08 RMSDP= 0.219D-07. Energy= 0.160918841605 NIter= 26. Dipole moment= 2.170144 -0.071564 -0.293046 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007933280 0.001385179 -0.030754518 2 6 -0.031988524 0.004708513 -0.080595740 3 1 -0.004923393 0.002265308 -0.032436449 4 1 0.021264449 0.014295677 -0.040166314 5 6 -0.002162298 0.000447712 -0.031841270 6 8 -0.005115971 -0.002917185 -0.004280359 7 6 0.032463757 -0.007518518 -0.125095822 8 8 0.020546435 -0.011848043 -0.021810291 9 8 -0.021425302 -0.017643253 -0.038523699 10 6 -0.003421733 -0.008513379 0.018695673 11 6 0.007975135 0.015013798 0.020230352 12 6 -0.002475082 0.016090931 0.023656413 13 6 -0.002341143 -0.014263245 0.020783443 14 6 0.002256914 0.017171316 0.094834991 15 6 -0.005351661 -0.000652741 0.018783767 16 1 -0.001068136 0.000971351 0.001338517 17 1 -0.000735835 0.000552066 0.002015100 18 1 0.001119599 0.000130535 0.000069142 19 1 0.000840166 -0.000765025 0.001084699 20 1 0.000984327 -0.006379556 0.174393696 21 1 0.001216060 -0.001911126 -0.000196790 22 1 0.001317362 -0.001383200 0.028683807 23 1 -0.001041845 0.000762884 0.001131651 ------------------------------------------------------------------- Cartesian Forces: Max 0.174393696 RMS 0.033319246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188804546 RMS 0.023989901 Search for a saddle point. Step number 5 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01738 0.00276 0.00446 0.01236 0.01537 Eigenvalues --- 0.01542 0.01858 0.02113 0.02529 0.02641 Eigenvalues --- 0.02914 0.03134 0.03444 0.03985 0.04671 Eigenvalues --- 0.05054 0.05834 0.06243 0.07504 0.07809 Eigenvalues --- 0.07954 0.09892 0.10269 0.10901 0.11297 Eigenvalues --- 0.11559 0.11594 0.12078 0.13754 0.14161 Eigenvalues --- 0.15191 0.16166 0.18491 0.21113 0.23234 Eigenvalues --- 0.25265 0.27228 0.29524 0.32459 0.33232 Eigenvalues --- 0.33563 0.35225 0.35324 0.35881 0.36676 Eigenvalues --- 0.36855 0.37191 0.38468 0.40846 0.42542 Eigenvalues --- 0.44414 0.45715 0.50238 0.53399 0.56260 Eigenvalues --- 0.64258 0.72120 0.77279 0.87814 1.14776 Eigenvalues --- 1.21662 1.29034 2.060051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12821 -0.01041 -0.01690 -0.04497 -0.00008 R6 R7 R8 R9 R10 1 -0.10251 -0.20096 0.00210 -0.01686 0.05727 R11 R12 R13 R14 R15 1 -0.00609 0.01962 0.11824 0.07733 0.01072 R16 R17 R18 R19 R20 1 0.00403 -0.10337 -0.00060 0.09104 -0.00246 R21 R22 R23 R24 R25 1 0.03437 0.00549 -0.01322 0.01965 -0.00064 R26 R27 A1 A2 A3 1 -0.00498 -0.01175 -0.03692 0.00679 0.00209 A4 A5 A6 A7 A8 1 -0.09002 -0.04514 0.06560 -0.00556 0.00592 A9 A10 A11 A12 A13 1 -0.00133 -0.00754 0.02348 0.02215 -0.01437 A14 A15 A16 A17 A18 1 0.04151 -0.09737 0.00936 0.01800 -0.02756 A19 A20 A21 A22 A23 1 -0.01990 -0.03395 -0.01394 0.04120 -0.03355 A24 A25 A26 A27 A28 1 0.04261 -0.01535 0.03658 -0.03918 -0.01903 A29 A30 A31 A32 A33 1 -0.03739 0.01590 0.02174 -0.02352 0.02495 A34 A35 A36 A37 A38 1 -0.00386 -0.03440 0.02312 -0.03242 0.04566 A39 A40 A41 D1 D2 1 -0.02309 0.01824 -0.21471 -0.01417 0.24682 D3 D4 D5 D6 D7 1 -0.21571 0.04527 0.00128 -0.02595 -0.18640 D8 D9 D10 D11 D12 1 -0.21363 -0.02459 -0.05132 0.05307 0.27789 D13 D14 D15 D16 D17 1 0.25115 0.35554 -0.00766 -0.02962 0.03592 D18 D19 D20 D21 D22 1 0.01435 0.01505 0.07779 0.07916 0.03252 D23 D24 D25 D26 D27 1 0.20297 0.13746 0.02559 -0.03992 -0.20981 D28 D29 D30 D31 D32 1 -0.15682 -0.14113 -0.04153 0.01146 0.02714 D33 D34 D35 D36 D37 1 -0.00084 -0.07583 0.06707 -0.00792 -0.19409 D38 D39 D40 D41 D42 1 -0.02440 -0.12127 0.04841 0.17357 0.13638 D43 D44 D45 D46 D47 1 0.15191 0.00936 -0.02783 -0.01230 0.00455 D48 D49 D50 D51 D52 1 -0.03615 -0.07030 0.01862 -0.02208 -0.05623 D53 D54 D55 D56 D57 1 0.02441 -0.01629 -0.05043 0.06431 0.01814 D58 1 0.03266 RFO step: Lambda0=2.233849041D-03 Lambda=-1.33041153D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.02786732 RMS(Int)= 0.00065838 Iteration 2 RMS(Cart)= 0.00074686 RMS(Int)= 0.00014103 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00014103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65552 0.02033 0.00000 0.01308 0.01313 2.66865 R2 2.04807 -0.00013 0.00000 -0.00010 -0.00007 2.04800 R3 2.80898 0.00615 0.00000 -0.00116 -0.00115 2.80783 R4 1.99320 0.00347 0.00000 0.00943 0.00939 2.00259 R5 2.88411 0.00197 0.00000 0.00446 0.00447 2.88858 R6 3.79257 0.04006 0.00000 0.07164 0.07150 3.86407 R7 3.74351 0.10146 0.00000 0.10179 0.10193 3.84545 R8 2.30732 0.00593 0.00000 0.00069 0.00069 2.30800 R9 2.65981 0.00064 0.00000 0.00183 0.00179 2.66160 R10 3.55495 0.07457 0.00000 0.09838 0.09849 3.65344 R11 2.31063 0.02531 0.00000 -0.00077 -0.00077 2.30985 R12 2.70456 0.03205 0.00000 -0.00009 -0.00013 2.70443 R13 2.18198 0.18880 0.00000 0.15413 0.15402 2.33600 R14 2.59887 0.01259 0.00000 0.01382 0.01381 2.61269 R15 2.82101 0.01155 0.00000 0.00167 0.00163 2.82265 R16 2.08398 0.00096 0.00000 0.00064 0.00064 2.08462 R17 2.65119 -0.00344 0.00000 -0.01199 -0.01201 2.63918 R18 2.07808 0.00045 0.00000 0.00012 0.00012 2.07820 R19 2.60760 0.01420 0.00000 0.01226 0.01225 2.61986 R20 2.07981 0.00066 0.00000 0.00027 0.00027 2.08008 R21 2.85449 0.02373 0.00000 -0.00133 -0.00128 2.85321 R22 2.08134 0.00080 0.00000 0.00037 0.00037 2.08171 R23 2.85581 -0.00443 0.00000 0.00068 0.00068 2.85649 R24 2.21152 0.03993 0.00000 -0.00603 -0.00611 2.20541 R25 2.11166 -0.00016 0.00000 -0.00277 -0.00277 2.10889 R26 2.12080 -0.00022 0.00000 -0.00230 -0.00230 2.11850 R27 2.16047 0.01679 0.00000 0.00271 0.00275 2.16322 A1 2.24677 0.00319 0.00000 -0.00117 -0.00146 2.24531 A2 1.91238 0.00516 0.00000 -0.00546 -0.00554 1.90684 A3 2.11305 -0.00697 0.00000 0.00130 0.00103 2.11408 A4 2.18939 0.01694 0.00000 -0.00204 -0.00225 2.18713 A5 1.82163 -0.00119 0.00000 0.00128 0.00128 1.82291 A6 2.24157 -0.01166 0.00000 -0.00619 -0.00639 2.23518 A7 2.34365 0.00202 0.00000 -0.00127 -0.00130 2.34235 A8 1.90502 -0.00322 0.00000 0.00423 0.00424 1.90925 A9 2.03370 0.00089 0.00000 -0.00328 -0.00330 2.03040 A10 2.33303 0.01018 0.00000 -0.00080 -0.00092 2.33212 A11 1.91542 -0.00563 0.00000 -0.00164 -0.00174 1.91368 A12 1.37805 -0.02562 0.00000 0.01255 0.01258 1.39063 A13 2.03250 -0.00515 0.00000 0.00082 0.00074 2.03324 A14 1.91354 0.00765 0.00000 -0.00308 -0.00314 1.91040 A15 1.43832 0.02920 0.00000 0.01354 0.01361 1.45193 A16 1.86921 0.00432 0.00000 0.00085 0.00082 1.87003 A17 2.14676 -0.00062 0.00000 -0.00454 -0.00513 2.14163 A18 2.11499 0.00034 0.00000 -0.00209 -0.00222 2.11278 A19 2.00392 -0.00084 0.00000 -0.00105 -0.00118 2.00274 A20 2.07583 -0.00261 0.00000 -0.00393 -0.00439 2.07143 A21 2.11590 0.00059 0.00000 -0.00435 -0.00423 2.11167 A22 2.08592 0.00100 0.00000 0.00609 0.00621 2.09213 A23 2.10356 -0.00220 0.00000 -0.00431 -0.00473 2.09883 A24 2.07598 0.00125 0.00000 0.00659 0.00672 2.08271 A25 2.09956 0.00063 0.00000 -0.00387 -0.00374 2.09582 A26 2.15479 0.00562 0.00000 -0.00123 -0.00196 2.15284 A27 2.10122 -0.00305 0.00000 -0.00352 -0.00368 2.09753 A28 2.01690 -0.00469 0.00000 -0.00170 -0.00184 2.01506 A29 1.98415 -0.01003 0.00000 0.00302 0.00245 1.98660 A30 1.83229 0.01164 0.00000 -0.01480 -0.01490 1.81740 A31 1.94893 0.00378 0.00000 0.00598 0.00602 1.95495 A32 1.84162 -0.01783 0.00000 -0.02394 -0.02387 1.81776 A33 1.96072 0.01753 0.00000 0.01472 0.01476 1.97548 A34 1.88526 -0.00705 0.00000 0.01145 0.01151 1.89677 A35 1.98859 0.00825 0.00000 -0.00734 -0.00764 1.98095 A36 1.89652 -0.00886 0.00000 0.00653 0.00663 1.90315 A37 1.85172 -0.00069 0.00000 -0.01165 -0.01164 1.84008 A38 1.94532 0.00256 0.00000 0.00717 0.00723 1.95255 A39 1.86976 -0.01572 0.00000 -0.00212 -0.00215 1.86761 A40 1.90834 0.01501 0.00000 0.00687 0.00689 1.91522 A41 2.66419 -0.00212 0.00000 -0.02039 -0.02047 2.64371 D1 -0.07265 0.00592 0.00000 0.00332 0.00332 -0.06933 D2 -2.96866 -0.00775 0.00000 0.03148 0.03154 -2.93711 D3 2.90905 0.01522 0.00000 -0.03506 -0.03503 2.87402 D4 0.01304 0.00156 0.00000 -0.00690 -0.00680 0.00624 D5 -3.13250 0.00049 0.00000 0.00443 0.00444 -3.12805 D6 -0.03758 -0.00822 0.00000 -0.00477 -0.00484 -0.04242 D7 -0.13642 0.00993 0.00000 -0.03069 -0.03071 -0.16713 D8 2.95850 0.00123 0.00000 -0.03989 -0.03999 2.91851 D9 3.08010 -0.00525 0.00000 -0.01159 -0.01160 3.06851 D10 0.01500 0.00528 0.00000 0.01633 0.01624 0.03124 D11 -1.34111 -0.01785 0.00000 -0.00415 -0.00422 -1.34532 D12 0.19414 -0.02506 0.00000 0.01687 0.01684 0.21097 D13 -2.87097 -0.01453 0.00000 0.04479 0.04468 -2.82629 D14 2.05611 -0.03766 0.00000 0.02432 0.02422 2.08033 D15 0.04570 0.01127 0.00000 0.01518 0.01523 0.06093 D16 -3.13324 0.00436 0.00000 0.00784 0.00783 -3.12541 D17 -0.03802 -0.01047 0.00000 -0.01944 -0.01939 -0.05740 D18 -3.11784 -0.00274 0.00000 0.00317 0.00318 -3.11466 D19 1.27684 -0.02517 0.00000 0.00009 0.00010 1.27694 D20 -0.64595 -0.01671 0.00000 0.01435 0.01447 -0.63148 D21 1.66904 -0.01321 0.00000 0.01713 0.01716 1.68620 D22 -2.59927 -0.00882 0.00000 0.02243 0.02238 -2.57689 D23 0.28243 0.01680 0.00000 0.06095 0.06086 0.34328 D24 -2.97261 0.00649 0.00000 0.03896 0.03895 -2.93366 D25 -3.06960 0.01003 0.00000 0.01523 0.01521 -3.05439 D26 -0.04145 -0.00029 0.00000 -0.00676 -0.00669 -0.04815 D27 -0.52286 -0.00767 0.00000 -0.04508 -0.04495 -0.56781 D28 1.65737 -0.00525 0.00000 -0.03590 -0.03587 1.62151 D29 -2.57559 0.00749 0.00000 -0.03078 -0.03074 -2.60632 D30 2.81693 -0.00142 0.00000 -0.00193 -0.00187 2.81506 D31 -1.28603 0.00100 0.00000 0.00724 0.00722 -1.27881 D32 0.76420 0.01374 0.00000 0.01236 0.01235 0.77654 D33 0.10017 -0.00699 0.00000 -0.00798 -0.00800 0.09217 D34 -3.13819 -0.01076 0.00000 -0.02694 -0.02697 3.11803 D35 -2.92996 0.00316 0.00000 0.01430 0.01433 -2.91563 D36 0.11486 -0.00060 0.00000 -0.00467 -0.00463 0.11023 D37 -0.21266 -0.01789 0.00000 -0.05902 -0.05887 -0.27154 D38 3.08943 -0.00104 0.00000 -0.00882 -0.00872 3.08071 D39 3.02701 -0.01410 0.00000 -0.04038 -0.04035 2.98666 D40 0.04591 0.00275 0.00000 0.00982 0.00981 0.05572 D41 -0.04667 0.02893 0.00000 0.06810 0.06814 0.02146 D42 1.95735 0.00961 0.00000 0.03189 0.03197 1.98932 D43 -2.28733 0.00989 0.00000 0.03988 0.03993 -2.24739 D44 2.94151 0.01291 0.00000 0.01997 0.01999 2.96151 D45 -1.33765 -0.00642 0.00000 -0.01624 -0.01617 -1.35382 D46 0.70086 -0.00614 0.00000 -0.00825 -0.00821 0.69265 D47 0.37642 -0.01646 0.00000 -0.01785 -0.01794 0.35848 D48 -1.77755 -0.01296 0.00000 -0.02664 -0.02664 -1.80419 D49 2.41874 -0.02290 0.00000 -0.03783 -0.03791 2.38082 D50 -1.62206 -0.01454 0.00000 0.01300 0.01290 -1.60916 D51 2.50716 -0.01104 0.00000 0.00421 0.00420 2.51135 D52 0.42026 -0.02098 0.00000 -0.00698 -0.00707 0.41318 D53 2.61102 -0.00447 0.00000 0.00602 0.00602 2.61705 D54 0.45705 -0.00097 0.00000 -0.00277 -0.00268 0.45437 D55 -1.62985 -0.01091 0.00000 -0.01396 -0.01395 -1.64380 D56 0.01321 -0.01199 0.00000 -0.00628 -0.00627 0.00694 D57 2.11438 -0.02629 0.00000 -0.02124 -0.02109 2.09329 D58 -2.06845 -0.01900 0.00000 -0.01107 -0.01098 -2.07944 Item Value Threshold Converged? Maximum Force 0.188805 0.000450 NO RMS Force 0.023990 0.000300 NO Maximum Displacement 0.110300 0.001800 NO RMS Displacement 0.027862 0.001200 NO Predicted change in Energy=-4.910871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660050 1.257169 -0.046630 2 6 0 0.751990 1.265971 -0.065188 3 1 0 -1.343749 2.089051 -0.169345 4 1 0 1.356703 2.112607 -0.266540 5 6 0 -1.141998 -0.147352 -0.099231 6 8 0 -2.246375 -0.668569 -0.118208 7 6 0 1.141528 -0.210148 -0.141724 8 8 0 2.208841 -0.796139 -0.249072 9 8 0 -0.038974 -1.016539 -0.206959 10 6 0 -1.311127 1.810182 1.856063 11 6 0 -0.633681 3.011567 1.759874 12 6 0 0.762819 2.995380 1.757854 13 6 0 1.447371 1.789930 1.740589 14 6 0 0.801064 0.463724 2.061709 15 6 0 -0.673881 0.563756 2.377043 16 1 0 -2.410825 1.769293 1.779319 17 1 0 -1.170840 3.950071 1.559643 18 1 0 1.312891 3.943695 1.659209 19 1 0 2.547296 1.778505 1.681068 20 1 0 0.838103 -0.122802 1.053431 21 1 0 -0.872015 0.484141 3.477583 22 1 0 -1.192763 -0.296107 1.827688 23 1 0 1.376616 -0.107224 2.828625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412189 0.000000 3 H 1.083757 2.253980 0.000000 4 H 2.201687 1.059723 2.702302 0.000000 5 C 1.485839 2.363436 2.246579 3.373264 0.000000 6 O 2.496000 3.568676 2.902037 4.554022 1.221342 7 C 2.325456 1.528569 3.385805 2.336037 2.284784 8 O 3.533779 2.531507 4.577288 3.031047 3.416357 9 O 2.362454 2.419830 3.368759 3.426809 1.408457 10 C 2.085657 2.871206 2.044776 3.422604 2.771952 11 C 2.518345 2.880632 2.253245 2.979280 3.700463 12 C 2.881336 2.512858 2.995523 2.286954 4.117506 13 C 2.814109 2.004725 3.395242 2.034922 3.720595 14 C 2.685052 2.273698 3.495642 2.906595 2.969607 15 C 2.520953 2.913882 3.042916 3.675696 2.618538 16 H 2.581002 3.695800 2.244590 4.300892 2.968569 17 H 3.176907 3.679911 2.546113 3.619349 4.420585 18 H 3.744304 3.233940 3.720356 2.657689 5.084806 19 H 3.680191 2.556409 4.319803 2.307014 4.526508 20 H 2.314933 1.785333 3.338854 2.647323 2.291294 21 H 3.614219 3.974906 4.012275 4.651617 3.642152 22 H 2.491890 3.131315 3.114468 4.085030 1.933318 23 H 3.778448 3.263430 4.605630 3.808949 3.862300 6 7 8 9 10 6 O 0.000000 7 C 3.418858 0.000000 8 O 4.458963 1.222320 0.000000 9 O 2.236421 1.431121 2.258987 0.000000 10 C 3.304034 3.753452 4.859494 3.723545 0.000000 11 C 4.435242 4.140880 5.158917 4.521918 1.382574 12 C 5.098959 3.745294 4.527069 4.538597 2.390731 13 C 4.810728 2.763504 3.350574 3.725378 2.760988 14 C 3.914206 2.329193 2.984762 2.836142 2.513283 15 C 3.196504 3.199816 4.129877 3.094755 1.493680 16 H 3.093675 4.497533 5.660135 4.163153 1.103131 17 H 5.030288 5.054613 6.100836 5.391588 2.164872 18 H 6.091024 4.530688 5.187513 5.469374 3.387639 19 H 5.674932 3.041956 3.235550 4.250378 3.862520 20 H 3.344339 1.236160 2.007192 1.776686 2.999972 21 H 4.018372 4.199497 5.001875 4.064708 2.140218 22 H 2.243955 3.055305 4.016700 2.447456 2.109803 23 H 4.703721 2.981414 3.261813 3.470665 3.441843 11 12 13 14 15 11 C 0.000000 12 C 1.396596 0.000000 13 C 2.413202 1.386369 0.000000 14 C 2.939575 2.550112 1.509852 0.000000 15 C 2.524736 2.891418 2.531459 1.511590 0.000000 16 H 2.168378 3.402318 3.858446 3.478576 2.197173 17 H 1.099737 2.165585 3.399114 4.036718 3.518841 18 H 2.160588 1.100732 2.159493 3.540363 3.985792 19 H 3.412517 2.161259 1.101594 2.218753 3.512261 20 H 3.534045 3.197646 2.121777 1.167052 2.123536 21 H 3.065161 3.454921 3.178331 2.191874 1.121064 22 H 3.355276 3.829239 3.365924 2.146499 1.144725 23 H 3.861396 3.339079 2.188155 1.115975 2.204241 16 17 18 19 20 16 H 0.000000 17 H 2.518256 0.000000 18 H 4.313759 2.485734 0.000000 19 H 4.959104 4.307549 2.492445 0.000000 20 H 3.829161 4.569507 4.138694 2.632534 0.000000 21 H 2.627481 3.972463 4.477590 4.073639 3.028101 22 H 2.398311 4.254686 4.927739 4.279434 2.180350 23 H 4.355120 4.955955 4.216816 2.498670 1.855142 21 22 23 21 H 0.000000 22 H 1.853057 0.000000 23 H 2.413960 2.763921 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 -0.057499 0.663232 -1.017891 2 6 0 -0.084360 -0.748594 -1.000491 3 1 0 0.585625 1.320936 -1.590906 4 1 0 0.506358 -1.380112 -1.613068 5 6 0 -1.256532 1.184827 -0.312217 6 8 0 -1.685362 2.303459 -0.074633 7 6 0 -1.371401 -1.096291 -0.252724 8 8 0 -1.939782 -2.147547 0.003933 9 8 0 -2.063392 0.106058 0.098862 10 6 0 1.451919 1.323017 0.261292 11 6 0 2.396261 0.609936 -0.453721 12 6 0 2.357684 -0.785420 -0.409286 13 6 0 1.324959 -1.435023 0.249131 14 6 0 0.397591 -0.746501 1.221540 15 6 0 0.678172 0.728956 1.392436 16 1 0 1.394708 2.422334 0.189682 17 1 0 3.084223 1.117074 -1.145776 18 1 0 3.090492 -1.363912 -0.992339 19 1 0 1.264198 -2.534847 0.234790 20 1 0 -0.643297 -0.779831 0.694804 21 1 0 1.212931 0.943759 2.354037 22 1 0 -0.333151 1.265199 1.384435 23 1 0 0.325442 -1.295184 2.190634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927931 0.9646598 0.6956632 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.7724494373 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= 17.278932 Diff= 0.129D+02 RMSDP= 0.188D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 4.022719 Diff=-0.133D+02 RMSDP= 0.535D-02. It= 3 PL= 0.166D-01 DiagD=F ESCF= 3.111647 Diff=-0.911D+00 RMSDP= 0.247D-02. It= 4 PL= 0.512D-02 DiagD=F ESCF= 2.970106 Diff=-0.142D+00 RMSDP= 0.379D-03. It= 5 PL= 0.195D-02 DiagD=F ESCF= 3.008343 Diff= 0.382D-01 RMSDP= 0.168D-03. It= 6 PL= 0.930D-03 DiagD=F ESCF= 3.007741 Diff=-0.602D-03 RMSDP= 0.176D-03. It= 7 PL= 0.233D-03 DiagD=F ESCF= 3.007313 Diff=-0.428D-03 RMSDP= 0.346D-04. It= 8 PL= 0.110D-03 DiagD=F ESCF= 3.007474 Diff= 0.161D-03 RMSDP= 0.246D-04. It= 9 PL= 0.103D-03 DiagD=F ESCF= 3.007465 Diff=-0.967D-05 RMSDP= 0.466D-04. It= 10 PL= 0.374D-04 DiagD=F ESCF= 3.007442 Diff=-0.226D-04 RMSDP= 0.803D-05. It= 11 PL= 0.374D-04 DiagD=F ESCF= 3.007453 Diff= 0.106D-04 RMSDP= 0.624D-05. 3-point extrapolation. It= 12 PL= 0.262D-04 DiagD=F ESCF= 3.007452 Diff=-0.612D-06 RMSDP= 0.157D-04. It= 13 PL= 0.101D-03 DiagD=F ESCF= 3.007452 Diff=-0.293D-06 RMSDP= 0.715D-05. It= 14 PL= 0.301D-04 DiagD=F ESCF= 3.007452 Diff= 0.587D-06 RMSDP= 0.555D-05. It= 15 PL= 0.230D-04 DiagD=F ESCF= 3.007452 Diff=-0.485D-06 RMSDP= 0.177D-04. It= 16 PL= 0.228D-05 DiagD=F ESCF= 3.007449 Diff=-0.284D-05 RMSDP= 0.398D-06. It= 17 PL= 0.248D-05 DiagD=F ESCF= 3.007451 Diff= 0.211D-05 RMSDP= 0.309D-06. It= 18 PL= 0.123D-05 DiagD=F ESCF= 3.007451 Diff=-0.155D-08 RMSDP= 0.446D-06. It= 19 PL= 0.518D-06 DiagD=F ESCF= 3.007451 Diff=-0.224D-08 RMSDP= 0.128D-06. It= 20 PL= 0.399D-06 DiagD=F ESCF= 3.007451 Diff= 0.655D-09 RMSDP= 0.991D-07. Energy= 0.110523955374 NIter= 21. Dipole moment= 2.158392 -0.079200 -0.347961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002733589 0.001000158 -0.018636499 2 6 -0.029107398 -0.000169565 -0.058999331 3 1 -0.003860204 0.002669918 -0.029413357 4 1 0.017833361 0.010899025 -0.034999033 5 6 -0.001455297 0.000141394 -0.028815885 6 8 -0.003353203 -0.002047180 -0.002571697 7 6 0.020277181 -0.000192907 -0.096618063 8 8 0.013134784 -0.008158314 -0.015589742 9 8 -0.013212092 -0.008826928 -0.029049671 10 6 -0.000941514 -0.006953751 0.014819722 11 6 0.003572260 0.009233898 0.015793889 12 6 0.001670631 0.010511562 0.018189636 13 6 -0.005107849 -0.012856832 0.016758564 14 6 0.001239514 0.015103679 0.066123547 15 6 -0.005935376 0.000015897 0.011845371 16 1 -0.000724326 0.001228624 0.001177116 17 1 -0.000661113 0.000458298 0.002286894 18 1 0.000916779 0.000005818 0.000193820 19 1 0.000441459 -0.000614102 0.000379084 20 1 0.006888658 -0.009943583 0.138967978 21 1 0.001082186 -0.001784173 -0.000229369 22 1 0.001695656 -0.000868729 0.026754653 23 1 -0.001660509 0.001147792 0.001632371 ------------------------------------------------------------------- Cartesian Forces: Max 0.138967978 RMS 0.025798082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.142984391 RMS 0.017972297 Search for a saddle point. Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01141 0.00361 0.00468 0.01240 0.01536 Eigenvalues --- 0.01547 0.01845 0.02131 0.02527 0.02633 Eigenvalues --- 0.02906 0.03156 0.03456 0.04008 0.04910 Eigenvalues --- 0.05029 0.06007 0.06228 0.07409 0.07819 Eigenvalues --- 0.08013 0.09989 0.10305 0.10835 0.11185 Eigenvalues --- 0.11512 0.11531 0.12196 0.13774 0.14176 Eigenvalues --- 0.15178 0.16146 0.18323 0.20889 0.23109 Eigenvalues --- 0.25093 0.27159 0.29406 0.32472 0.33247 Eigenvalues --- 0.33548 0.35015 0.35323 0.35881 0.36515 Eigenvalues --- 0.36838 0.37197 0.38331 0.40668 0.42534 Eigenvalues --- 0.43956 0.44427 0.49971 0.52938 0.54158 Eigenvalues --- 0.64101 0.71825 0.77188 0.87616 1.13925 Eigenvalues --- 1.21634 1.28587 2.051981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12434 -0.00687 -0.02166 -0.04382 0.00163 R6 R7 R8 R9 R10 1 -0.13088 -0.23048 0.00231 -0.01742 0.05422 R11 R12 R13 R14 R15 1 -0.00730 0.01969 0.14908 0.07062 0.01355 R16 R17 R18 R19 R20 1 0.00369 -0.09396 -0.00021 0.08668 -0.00325 R21 R22 R23 R24 R25 1 0.03122 0.00577 -0.01174 0.04087 0.00155 R26 R27 A1 A2 A3 1 -0.00616 -0.00604 -0.02876 0.01432 -0.01140 A4 A5 A6 A7 A8 1 -0.11036 -0.04945 0.08021 -0.00045 0.00142 A9 A10 A11 A12 A13 1 -0.00196 0.00572 0.02383 0.00151 -0.02349 A14 A15 A16 A17 A18 1 0.03812 -0.11370 0.01151 0.01542 -0.02855 A19 A20 A21 A22 A23 1 -0.01779 -0.03046 -0.01352 0.03723 -0.03786 A24 A25 A26 A27 A28 1 0.04284 -0.01180 0.03086 -0.03948 -0.01855 A29 A30 A31 A32 A33 1 -0.03378 0.05157 0.01277 -0.03152 0.02356 A34 A35 A36 A37 A38 1 -0.02394 -0.03847 0.02295 -0.02434 0.04761 A39 A40 A41 D1 D2 1 -0.03620 0.02478 -0.24469 -0.05235 0.21051 D3 D4 D5 D6 D7 1 -0.20194 0.06092 -0.01106 -0.03458 -0.15003 D8 D9 D10 D11 D12 1 -0.17355 0.00550 -0.06936 0.06032 0.31991 D13 D14 D15 D16 D17 1 0.24505 0.37473 -0.01075 -0.02953 0.04829 D18 D19 D20 D21 D22 1 -0.01360 -0.00008 0.04523 0.05479 -0.00674 D23 D24 D25 D26 D27 1 0.17359 0.11927 0.02152 -0.03280 -0.18750 D28 D29 D30 D31 D32 1 -0.13525 -0.10803 -0.04237 0.00987 0.03709 D33 D34 D35 D36 D37 1 0.01048 -0.05773 0.06813 -0.00007 -0.17922 D38 D39 D40 D41 D42 1 -0.01753 -0.11412 0.04757 0.15232 0.12962 D43 D44 D45 D46 D47 1 0.13765 -0.00507 -0.02778 -0.01974 0.00912 D48 D49 D50 D51 D52 1 -0.02954 -0.06467 -0.01810 -0.05676 -0.09189 D53 D54 D55 D56 D57 1 0.01810 -0.02056 -0.05569 0.10852 0.07942 D58 1 0.07784 RFO step: Lambda0=2.454142153D-03 Lambda=-1.01011491D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02604231 RMS(Int)= 0.00057655 Iteration 2 RMS(Cart)= 0.00098134 RMS(Int)= 0.00014982 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66865 0.01128 0.00000 0.01372 0.01380 2.68245 R2 2.04800 0.00022 0.00000 0.00062 0.00066 2.04866 R3 2.80783 0.00393 0.00000 -0.00264 -0.00262 2.80521 R4 2.00259 0.00297 0.00000 0.00627 0.00625 2.00883 R5 2.88858 -0.00131 0.00000 -0.00151 -0.00148 2.88709 R6 3.86407 0.03347 0.00000 0.06126 0.06114 3.92521 R7 3.84545 0.07815 0.00000 0.07673 0.07681 3.92225 R8 2.30800 0.00395 0.00000 0.00014 0.00014 2.30815 R9 2.66160 -0.00021 0.00000 0.00053 0.00047 2.66206 R10 3.65344 0.05867 0.00000 0.10270 0.10271 3.75615 R11 2.30985 0.01675 0.00000 -0.00207 -0.00207 2.30778 R12 2.70443 0.01946 0.00000 -0.00285 -0.00291 2.70151 R13 2.33600 0.14298 0.00000 0.15723 0.15726 2.49327 R14 2.61269 0.00758 0.00000 0.01287 0.01288 2.62556 R15 2.82265 0.00773 0.00000 0.00184 0.00180 2.82445 R16 2.08462 0.00059 0.00000 0.00038 0.00038 2.08500 R17 2.63918 -0.00108 0.00000 -0.01065 -0.01064 2.62854 R18 2.07820 0.00030 0.00000 0.00008 0.00008 2.07829 R19 2.61986 0.00839 0.00000 0.01244 0.01245 2.63231 R20 2.08008 0.00045 0.00000 -0.00022 -0.00022 2.07986 R21 2.85321 0.01508 0.00000 -0.00206 -0.00205 2.85116 R22 2.08171 0.00043 0.00000 0.00063 0.00063 2.08234 R23 2.85649 -0.00233 0.00000 0.00208 0.00208 2.85857 R24 2.20541 0.02442 0.00000 -0.00763 -0.00761 2.19780 R25 2.10889 -0.00032 0.00000 -0.00174 -0.00174 2.10714 R26 2.11850 -0.00029 0.00000 -0.00231 -0.00231 2.11620 R27 2.16322 0.01102 0.00000 -0.00118 -0.00118 2.16204 A1 2.24531 0.00258 0.00000 -0.00243 -0.00277 2.24254 A2 1.90684 0.00288 0.00000 -0.00471 -0.00474 1.90210 A3 2.11408 -0.00442 0.00000 0.00037 0.00004 2.11412 A4 2.18713 0.01323 0.00000 -0.00685 -0.00729 2.17985 A5 1.82291 0.00035 0.00000 0.00118 0.00109 1.82400 A6 2.23518 -0.01024 0.00000 -0.00613 -0.00655 2.22863 A7 2.34235 0.00179 0.00000 0.00118 0.00115 2.34350 A8 1.90925 -0.00291 0.00000 0.00126 0.00130 1.91055 A9 2.03040 0.00085 0.00000 -0.00275 -0.00278 2.02762 A10 2.33212 0.00712 0.00000 0.00190 0.00184 2.33396 A11 1.91368 -0.00415 0.00000 -0.00166 -0.00161 1.91207 A12 1.39063 -0.01664 0.00000 0.01282 0.01292 1.40355 A13 2.03324 -0.00360 0.00000 -0.00109 -0.00113 2.03212 A14 1.91040 0.00457 0.00000 -0.00426 -0.00443 1.90598 A15 1.45193 0.02065 0.00000 -0.00107 -0.00098 1.45095 A16 1.87003 0.00325 0.00000 0.00314 0.00308 1.87311 A17 2.14163 -0.00154 0.00000 -0.00625 -0.00685 2.13478 A18 2.11278 0.00039 0.00000 -0.00355 -0.00370 2.10908 A19 2.00274 -0.00005 0.00000 0.00016 -0.00001 2.00273 A20 2.07143 -0.00184 0.00000 -0.00393 -0.00434 2.06709 A21 2.11167 0.00028 0.00000 -0.00424 -0.00410 2.10757 A22 2.09213 0.00066 0.00000 0.00595 0.00607 2.09820 A23 2.09883 -0.00154 0.00000 -0.00675 -0.00715 2.09168 A24 2.08271 0.00084 0.00000 0.00760 0.00773 2.09043 A25 2.09582 0.00041 0.00000 -0.00266 -0.00253 2.09329 A26 2.15284 0.00327 0.00000 -0.00131 -0.00209 2.15075 A27 2.09753 -0.00216 0.00000 -0.00539 -0.00557 2.09197 A28 2.01506 -0.00328 0.00000 -0.00208 -0.00223 2.01283 A29 1.98660 -0.00712 0.00000 0.00073 0.00029 1.98689 A30 1.81740 0.00760 0.00000 -0.00236 -0.00243 1.81497 A31 1.95495 0.00256 0.00000 0.00304 0.00313 1.95808 A32 1.81776 -0.01318 0.00000 -0.02303 -0.02282 1.79494 A33 1.97548 0.01281 0.00000 0.01204 0.01208 1.98756 A34 1.89677 -0.00450 0.00000 0.00655 0.00652 1.90329 A35 1.98095 0.00587 0.00000 -0.00812 -0.00848 1.97246 A36 1.90315 -0.00623 0.00000 0.00631 0.00644 1.90959 A37 1.84008 -0.00069 0.00000 -0.00766 -0.00765 1.83243 A38 1.95255 0.00160 0.00000 0.00776 0.00783 1.96037 A39 1.86761 -0.01081 0.00000 -0.00524 -0.00521 1.86240 A40 1.91522 0.01055 0.00000 0.00622 0.00620 1.92143 A41 2.64371 -0.00246 0.00000 -0.04458 -0.04461 2.59910 D1 -0.06933 0.00454 0.00000 -0.00369 -0.00367 -0.07300 D2 -2.93711 -0.00494 0.00000 0.03854 0.03855 -2.89856 D3 2.87402 0.01002 0.00000 -0.04282 -0.04277 2.83125 D4 0.00624 0.00054 0.00000 -0.00059 -0.00055 0.00569 D5 -3.12805 0.00057 0.00000 0.00077 0.00080 -3.12725 D6 -0.04242 -0.00582 0.00000 -0.00662 -0.00665 -0.04907 D7 -0.16713 0.00641 0.00000 -0.03520 -0.03522 -0.20235 D8 2.91851 0.00002 0.00000 -0.04260 -0.04267 2.87584 D9 3.06851 -0.00378 0.00000 -0.00319 -0.00325 3.06526 D10 0.03124 0.00458 0.00000 0.00754 0.00750 0.03874 D11 -1.34532 -0.01238 0.00000 0.00316 0.00304 -1.34229 D12 0.21097 -0.01871 0.00000 0.04072 0.04068 0.25165 D13 -2.82629 -0.01034 0.00000 0.05145 0.05142 -2.77487 D14 2.08033 -0.02731 0.00000 0.04707 0.04696 2.12729 D15 0.06093 0.00858 0.00000 0.01147 0.01151 0.07244 D16 -3.12541 0.00353 0.00000 0.00567 0.00568 -3.11973 D17 -0.05740 -0.00836 0.00000 -0.01176 -0.01175 -0.06916 D18 -3.11466 -0.00232 0.00000 -0.00330 -0.00330 -3.11795 D19 1.27694 -0.01731 0.00000 0.00203 0.00217 1.27910 D20 -0.63148 -0.01142 0.00000 0.01348 0.01353 -0.61795 D21 1.68620 -0.00870 0.00000 0.01918 0.01919 1.70539 D22 -2.57689 -0.00543 0.00000 0.01750 0.01751 -2.55938 D23 0.34328 0.01321 0.00000 0.05880 0.05869 0.40197 D24 -2.93366 0.00563 0.00000 0.04051 0.04046 -2.89320 D25 -3.05439 0.00740 0.00000 0.01221 0.01224 -3.04216 D26 -0.04815 -0.00018 0.00000 -0.00607 -0.00600 -0.05414 D27 -0.56781 -0.00588 0.00000 -0.04686 -0.04672 -0.61453 D28 1.62151 -0.00433 0.00000 -0.03770 -0.03766 1.58384 D29 -2.60632 0.00455 0.00000 -0.03142 -0.03136 -2.63769 D30 2.81506 -0.00048 0.00000 -0.00253 -0.00245 2.81261 D31 -1.27881 0.00107 0.00000 0.00663 0.00661 -1.27220 D32 0.77654 0.00995 0.00000 0.01291 0.01291 0.78945 D33 0.09217 -0.00550 0.00000 -0.00497 -0.00502 0.08715 D34 3.11803 -0.00822 0.00000 -0.02301 -0.02305 3.09498 D35 -2.91563 0.00201 0.00000 0.01390 0.01392 -2.90171 D36 0.11023 -0.00071 0.00000 -0.00413 -0.00412 0.10611 D37 -0.27154 -0.01390 0.00000 -0.05923 -0.05909 -0.33063 D38 3.08071 -0.00077 0.00000 -0.00751 -0.00743 3.07328 D39 2.98666 -0.01118 0.00000 -0.04174 -0.04171 2.94495 D40 0.05572 0.00194 0.00000 0.00999 0.00995 0.06568 D41 0.02146 0.02235 0.00000 0.06498 0.06497 0.08643 D42 1.98932 0.00791 0.00000 0.03664 0.03674 2.02606 D43 -2.24739 0.00827 0.00000 0.04451 0.04460 -2.20280 D44 2.96151 0.00987 0.00000 0.01512 0.01507 2.97658 D45 -1.35382 -0.00457 0.00000 -0.01323 -0.01315 -1.36697 D46 0.69265 -0.00421 0.00000 -0.00535 -0.00530 0.68735 D47 0.35848 -0.01231 0.00000 -0.01366 -0.01368 0.34480 D48 -1.80419 -0.00980 0.00000 -0.02196 -0.02191 -1.82610 D49 2.38082 -0.01675 0.00000 -0.03079 -0.03078 2.35005 D50 -1.60916 -0.01035 0.00000 0.00227 0.00219 -1.60697 D51 2.51135 -0.00784 0.00000 -0.00604 -0.00604 2.50532 D52 0.41318 -0.01479 0.00000 -0.01487 -0.01491 0.39827 D53 2.61705 -0.00336 0.00000 0.00247 0.00244 2.61948 D54 0.45437 -0.00084 0.00000 -0.00584 -0.00578 0.44859 D55 -1.64380 -0.00779 0.00000 -0.01467 -0.01465 -1.65845 D56 0.00694 -0.00994 0.00000 0.00017 0.00035 0.00730 D57 2.09329 -0.02031 0.00000 -0.00999 -0.00995 2.08334 D58 -2.07944 -0.01478 0.00000 -0.00525 -0.00513 -2.08457 Item Value Threshold Converged? Maximum Force 0.142984 0.000450 NO RMS Force 0.017972 0.000300 NO Maximum Displacement 0.107639 0.001800 NO RMS Displacement 0.025989 0.001200 NO Predicted change in Energy=-3.508535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661911 1.260727 -0.059224 2 6 0 0.757403 1.264484 -0.081437 3 1 0 -1.341219 2.092422 -0.207906 4 1 0 1.359715 2.108260 -0.316583 5 6 0 -1.142065 -0.142620 -0.119777 6 8 0 -2.245408 -0.666142 -0.140338 7 6 0 1.142730 -0.211397 -0.167593 8 8 0 2.205961 -0.800835 -0.283771 9 8 0 -0.039848 -1.010949 -0.244550 10 6 0 -1.305086 1.799354 1.848130 11 6 0 -0.631312 3.012453 1.778724 12 6 0 0.759571 2.998223 1.773518 13 6 0 1.440232 1.783606 1.731855 14 6 0 0.804149 0.466299 2.101287 15 6 0 -0.673787 0.565681 2.407987 16 1 0 -2.404157 1.756978 1.761000 17 1 0 -1.176011 3.948019 1.584978 18 1 0 1.315426 3.943010 1.674744 19 1 0 2.539922 1.773040 1.662497 20 1 0 0.822177 -0.142332 1.110391 21 1 0 -0.885341 0.504800 3.505979 22 1 0 -1.182203 -0.301183 1.861153 23 1 0 1.390004 -0.081739 2.875736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 H 1.084104 2.259578 0.000000 4 H 2.207151 1.063029 2.703166 0.000000 5 C 1.484452 2.364190 2.245627 3.371068 0.000000 6 O 2.495370 3.570387 2.903756 4.552503 1.221419 7 C 2.331443 1.527784 3.388099 2.334543 2.286331 8 O 3.539089 2.530771 4.578120 3.029859 3.416053 9 O 2.362588 2.416570 3.365386 3.419566 1.408704 10 C 2.083697 2.874574 2.077131 3.447110 2.769566 11 C 2.539199 2.905877 2.301548 3.028541 3.717480 12 C 2.898007 2.539038 3.026522 2.349623 4.131063 13 C 2.810760 2.005933 3.405071 2.075568 3.715797 14 C 2.729150 2.324558 3.546725 2.975028 3.015238 15 C 2.563271 2.955311 3.101499 3.733358 2.666564 16 H 2.568054 3.692233 2.262509 4.313523 2.956123 17 H 3.192058 3.703565 2.585530 3.664772 4.431779 18 H 3.756481 3.251163 3.745238 2.708072 5.094305 19 H 3.671310 2.545055 4.320146 2.328523 4.516999 20 H 2.353528 1.844934 3.378212 2.718523 2.317663 21 H 3.651304 4.018119 4.064641 4.714164 3.692041 22 H 2.529450 3.160228 3.167908 4.124233 1.987671 23 H 3.824469 3.310192 4.657832 3.871423 3.922777 6 7 8 9 10 6 O 0.000000 7 C 3.418628 0.000000 8 O 4.455716 1.221226 0.000000 9 O 2.234781 1.429580 2.255958 0.000000 10 C 3.304070 3.754739 4.861424 3.725311 0.000000 11 C 4.451985 4.162761 5.181232 4.542161 1.389388 12 C 5.110804 3.770462 4.556021 4.559072 2.388653 13 C 4.805238 2.770640 3.365773 3.729122 2.747825 14 C 3.950583 2.392013 3.042895 2.897852 2.507988 15 C 3.237489 3.246105 4.172035 3.150174 1.494633 16 H 3.084120 4.491590 5.654793 4.156153 1.103333 17 H 5.040913 5.074328 6.122219 5.406422 2.168563 18 H 6.100684 4.547871 5.208925 5.482898 3.390045 19 H 5.665616 3.039632 3.244121 4.247662 3.849577 20 H 3.353920 1.319381 2.071756 1.825774 2.973156 21 H 4.064052 4.256893 5.061920 4.132653 2.144882 22 H 2.295554 3.086938 4.041040 2.498545 2.104169 23 H 4.759669 3.056110 3.341463 3.555854 3.443544 11 12 13 14 15 11 C 0.000000 12 C 1.390965 0.000000 13 C 2.409056 1.392957 0.000000 14 C 2.940663 2.553441 1.508768 0.000000 15 C 2.526751 2.893843 2.531714 1.512693 0.000000 16 H 2.172444 3.398532 3.844592 3.474892 2.198172 17 H 1.099781 2.164286 3.398674 4.038562 3.517070 18 H 2.160216 1.100615 2.163761 3.539896 3.987601 19 H 3.406813 2.164036 1.101925 2.216532 3.513032 20 H 3.537226 3.210412 2.115998 1.163027 2.103081 21 H 3.055530 3.453160 3.192358 2.197503 1.119843 22 H 3.360128 3.829393 3.352645 2.142963 1.144101 23 H 3.855279 3.331441 2.188721 1.115052 2.212956 16 17 18 19 20 16 H 0.000000 17 H 2.517933 0.000000 18 H 4.315261 2.493059 0.000000 19 H 4.945086 4.306356 2.491648 0.000000 20 H 3.799987 4.577003 4.153529 2.631371 0.000000 21 H 2.630533 3.953541 4.474157 4.091367 3.012182 22 H 2.395669 4.258172 4.928090 4.265686 2.146257 23 H 4.361097 4.948680 4.200779 2.496891 1.855409 21 22 23 21 H 0.000000 22 H 1.855583 0.000000 23 H 2.432781 2.773766 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 -0.072375 0.664453 -1.024539 2 6 0 -0.109743 -0.754422 -1.005643 3 1 0 0.548777 1.315024 -1.629692 4 1 0 0.447889 -1.386151 -1.653714 5 6 0 -1.261726 1.188400 -0.307238 6 8 0 -1.685980 2.307566 -0.063640 7 6 0 -1.390722 -1.093445 -0.245195 8 8 0 -1.965880 -2.138639 0.015875 9 8 0 -2.073995 0.113043 0.102973 10 6 0 1.450025 1.313031 0.241731 11 6 0 2.405196 0.600085 -0.472241 12 6 0 2.362931 -0.789596 -0.430003 13 6 0 1.317801 -1.431587 0.230210 14 6 0 0.442490 -0.749371 1.252361 15 6 0 0.725120 0.728226 1.410681 16 1 0 1.388078 2.411765 0.162425 17 1 0 3.084818 1.112267 -1.168877 18 1 0 3.081312 -1.376479 -1.022330 19 1 0 1.248611 -2.531134 0.209047 20 1 0 -0.615149 -0.759892 0.768706 21 1 0 1.290384 0.954824 2.350456 22 1 0 -0.289132 1.257434 1.424851 23 1 0 0.407271 -1.308061 2.216709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2863229 0.9509229 0.6915346 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 435.9814295880 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= 16.214643 Diff= 0.119D+02 RMSDP= 0.188D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.035642 Diff=-0.132D+02 RMSDP= 0.532D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 2.129433 Diff=-0.906D+00 RMSDP= 0.246D-02. It= 4 PL= 0.506D-02 DiagD=F ESCF= 1.989213 Diff=-0.140D+00 RMSDP= 0.387D-03. It= 5 PL= 0.170D-02 DiagD=F ESCF= 2.026936 Diff= 0.377D-01 RMSDP= 0.190D-03. It= 6 PL= 0.873D-03 DiagD=F ESCF= 2.026225 Diff=-0.710D-03 RMSDP= 0.222D-03. It= 7 PL= 0.294D-03 DiagD=F ESCF= 2.025592 Diff=-0.634D-03 RMSDP= 0.591D-04. It= 8 PL= 0.161D-03 DiagD=F ESCF= 2.025781 Diff= 0.190D-03 RMSDP= 0.446D-04. It= 9 PL= 0.142D-03 DiagD=F ESCF= 2.025750 Diff=-0.315D-04 RMSDP= 0.101D-03. It= 10 PL= 0.386D-04 DiagD=F ESCF= 2.025648 Diff=-0.102D-03 RMSDP= 0.118D-04. It= 11 PL= 0.423D-04 DiagD=F ESCF= 2.025706 Diff= 0.579D-04 RMSDP= 0.915D-05. 3-point extrapolation. It= 12 PL= 0.287D-04 DiagD=F ESCF= 2.025705 Diff=-0.132D-05 RMSDP= 0.208D-04. It= 13 PL= 0.106D-03 DiagD=F ESCF= 2.025704 Diff=-0.809D-06 RMSDP= 0.107D-04. It= 14 PL= 0.338D-04 DiagD=F ESCF= 2.025706 Diff= 0.157D-05 RMSDP= 0.833D-05. It= 15 PL= 0.259D-04 DiagD=F ESCF= 2.025705 Diff=-0.110D-05 RMSDP= 0.272D-04. It= 16 PL= 0.274D-05 DiagD=F ESCF= 2.025698 Diff=-0.668D-05 RMSDP= 0.463D-06. It= 17 PL= 0.223D-05 DiagD=F ESCF= 2.025703 Diff= 0.502D-05 RMSDP= 0.333D-06. It= 18 PL= 0.922D-06 DiagD=F ESCF= 2.025703 Diff=-0.181D-08 RMSDP= 0.401D-06. It= 19 PL= 0.462D-06 DiagD=F ESCF= 2.025703 Diff=-0.193D-08 RMSDP= 0.147D-06. It= 20 PL= 0.333D-06 DiagD=F ESCF= 2.025703 Diff= 0.227D-09 RMSDP= 0.113D-06. It= 21 PL= 0.266D-06 DiagD=F ESCF= 2.025703 Diff=-0.189D-09 RMSDP= 0.325D-06. It= 22 PL= 0.451D-07 DiagD=F ESCF= 2.025703 Diff=-0.921D-09 RMSDP= 0.231D-07. Energy= 0.074444671489 NIter= 23. Dipole moment= 2.156881 -0.100213 -0.396859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002683505 0.002029773 -0.006744510 2 6 -0.023709629 -0.001434999 -0.039425299 3 1 -0.002749506 0.002837838 -0.027344909 4 1 0.015561112 0.008918151 -0.031910779 5 6 -0.000860388 0.000209101 -0.026966290 6 8 -0.002472201 -0.001545849 -0.001166643 7 6 0.012051367 0.005512062 -0.076514852 8 8 0.009126235 -0.005861976 -0.010762859 9 8 -0.007583912 -0.004118613 -0.021885888 10 6 0.000735617 -0.008195325 0.009460771 11 6 0.003107179 0.007007327 0.012114936 12 6 0.001525241 0.008117720 0.013982468 13 6 -0.006367721 -0.014452438 0.010051434 14 6 -0.000278498 0.012151734 0.046386920 15 6 -0.005766233 0.000939319 0.007248026 16 1 -0.000508150 0.001294935 0.000957856 17 1 -0.000579521 0.000445547 0.002671792 18 1 0.000755198 -0.000032178 0.000442937 19 1 0.000325719 -0.000473589 0.000127808 20 1 0.010462044 -0.012234852 0.112569000 21 1 0.001065736 -0.001644141 -0.000168572 22 1 0.001108832 -0.000927605 0.024734510 23 1 -0.002265014 0.001458058 0.002142144 ------------------------------------------------------------------- Cartesian Forces: Max 0.112569000 RMS 0.020419115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108480854 RMS 0.013418638 Search for a saddle point. Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.01623 0.00304 0.00434 0.01238 0.01536 Eigenvalues --- 0.01543 0.01858 0.02123 0.02525 0.02660 Eigenvalues --- 0.02901 0.03144 0.03445 0.04004 0.04815 Eigenvalues --- 0.05023 0.05881 0.06229 0.07246 0.07807 Eigenvalues --- 0.07927 0.09971 0.10155 0.10741 0.11048 Eigenvalues --- 0.11443 0.11480 0.12218 0.13667 0.14256 Eigenvalues --- 0.15092 0.16126 0.18129 0.20677 0.23024 Eigenvalues --- 0.24995 0.27118 0.29364 0.32482 0.33221 Eigenvalues --- 0.33499 0.34828 0.35318 0.35878 0.36273 Eigenvalues --- 0.36821 0.37191 0.38264 0.40386 0.42332 Eigenvalues --- 0.42945 0.44400 0.49716 0.52494 0.53683 Eigenvalues --- 0.64051 0.71493 0.77067 0.87501 1.13699 Eigenvalues --- 1.21621 1.28336 2.048421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.12692 -0.00566 -0.01791 -0.03139 -0.00642 R6 R7 R8 R9 R10 1 -0.13922 -0.22109 0.00243 -0.01428 0.06818 R11 R12 R13 R14 R15 1 -0.00673 0.01692 0.19962 0.07903 0.01488 R16 R17 R18 R19 R20 1 0.00425 -0.10273 -0.00074 0.09209 -0.00290 R21 R22 R23 R24 R25 1 0.03107 0.00659 -0.00894 0.02244 -0.00050 R26 R27 A1 A2 A3 1 -0.00630 -0.00498 -0.03484 0.00569 -0.00751 A4 A5 A6 A7 A8 1 -0.08574 -0.04090 0.03871 -0.00212 0.00312 A9 A10 A11 A12 A13 1 -0.00256 -0.00029 0.02195 0.02176 -0.01619 A14 A15 A16 A17 A18 1 0.02878 -0.11537 0.01263 0.01153 -0.03108 A19 A20 A21 A22 A23 1 -0.02136 -0.03722 -0.01317 0.04202 -0.04141 A24 A25 A26 A27 A28 1 0.04623 -0.01250 0.03388 -0.04436 -0.02474 A29 A30 A31 A32 A33 1 -0.04377 0.03366 0.02091 -0.02731 0.02621 A34 A35 A36 A37 A38 1 -0.01247 -0.03990 0.02326 -0.02638 0.04821 A39 A40 A41 D1 D2 1 -0.03429 0.02394 -0.25036 -0.02254 0.23176 D3 D4 D5 D6 D7 1 -0.19762 0.05668 0.00508 -0.02781 -0.15935 D8 D9 D10 D11 D12 1 -0.19224 -0.00718 -0.06880 0.05342 0.28798 D13 D14 D15 D16 D17 1 0.22636 0.34859 -0.01663 -0.04289 0.05164 D18 D19 D20 D21 D22 1 0.00130 0.02551 0.07562 0.08498 0.03089 D23 D24 D25 D26 D27 1 0.19105 0.13294 0.02237 -0.03574 -0.19868 D28 D29 D30 D31 D32 1 -0.14672 -0.12161 -0.03748 0.01449 0.03960 D33 D34 D35 D36 D37 1 0.00012 -0.06654 0.06288 -0.00378 -0.18536 D38 D39 D40 D41 D42 1 -0.01726 -0.12312 0.04497 0.16517 0.13303 D43 D44 D45 D46 D47 1 0.14848 0.00082 -0.03133 -0.01587 0.00453 D48 D49 D50 D51 D52 1 -0.03361 -0.06924 -0.00093 -0.03907 -0.07470 D53 D54 D55 D56 D57 1 0.01809 -0.02004 -0.05568 0.06232 0.01614 D58 1 0.02582 RFO step: Lambda0=4.071616904D-03 Lambda=-7.63837211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02729484 RMS(Int)= 0.00078903 Iteration 2 RMS(Cart)= 0.00189532 RMS(Int)= 0.00042539 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00042538 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68245 0.00784 0.00000 -0.03117 -0.03107 2.65138 R2 2.04866 0.00085 0.00000 0.00340 0.00326 2.05192 R3 2.80521 0.00341 0.00000 0.00659 0.00639 2.81160 R4 2.00883 0.00412 0.00000 0.02103 0.02120 2.03004 R5 2.88709 -0.00074 0.00000 -0.00473 -0.00447 2.88263 R6 3.92521 0.02666 0.00000 0.10512 0.10568 4.03089 R7 3.92225 0.05878 0.00000 0.15090 0.15030 4.07256 R8 2.30815 0.00292 0.00000 -0.00097 -0.00097 2.30718 R9 2.66206 0.00078 0.00000 0.00766 0.00738 2.66945 R10 3.75615 0.04665 0.00000 0.07856 0.07830 3.83446 R11 2.30778 0.01180 0.00000 0.00105 0.00105 2.30883 R12 2.70151 0.01149 0.00000 -0.01124 -0.01114 2.69038 R13 2.49327 0.10848 0.00000 0.08189 0.08217 2.57544 R14 2.62556 0.00606 0.00000 -0.01233 -0.01229 2.61327 R15 2.82445 0.00448 0.00000 -0.00452 -0.00428 2.82017 R16 2.08500 0.00038 0.00000 -0.00107 -0.00107 2.08393 R17 2.62854 -0.00139 0.00000 0.02234 0.02231 2.65085 R18 2.07829 0.00020 0.00000 0.00014 0.00014 2.07842 R19 2.63231 0.00619 0.00000 -0.01842 -0.01851 2.61380 R20 2.07986 0.00031 0.00000 0.00091 0.00091 2.08077 R21 2.85116 0.00789 0.00000 -0.01359 -0.01378 2.83738 R22 2.08234 0.00032 0.00000 -0.00144 -0.00144 2.08089 R23 2.85857 -0.00177 0.00000 0.00576 0.00582 2.86439 R24 2.19780 0.01121 0.00000 -0.03032 -0.03009 2.16771 R25 2.10714 -0.00042 0.00000 -0.00189 -0.00189 2.10525 R26 2.11620 -0.00028 0.00000 0.00072 0.00072 2.11691 R27 2.16204 0.00737 0.00000 -0.00209 -0.00219 2.15985 A1 2.24254 0.00207 0.00000 0.00708 0.00702 2.24956 A2 1.90210 0.00064 0.00000 -0.01159 -0.01151 1.89059 A3 2.11412 -0.00231 0.00000 0.00661 0.00669 2.12080 A4 2.17985 0.01038 0.00000 0.03945 0.03938 2.21923 A5 1.82400 0.00129 0.00000 0.02069 0.02047 1.84447 A6 2.22863 -0.00922 0.00000 -0.04079 -0.04223 2.18639 A7 2.34350 0.00114 0.00000 0.00130 0.00140 2.34490 A8 1.91055 -0.00186 0.00000 0.00060 0.00040 1.91095 A9 2.02762 0.00046 0.00000 -0.00179 -0.00167 2.02595 A10 2.33396 0.00442 0.00000 -0.00240 -0.00246 2.33150 A11 1.91207 -0.00316 0.00000 -0.01030 -0.01060 1.90147 A12 1.40355 -0.00841 0.00000 0.01704 0.01720 1.42075 A13 2.03212 -0.00185 0.00000 0.00936 0.00908 2.04120 A14 1.90598 0.00193 0.00000 -0.01903 -0.01879 1.88719 A15 1.45095 0.01316 0.00000 0.03574 0.03625 1.48720 A16 1.87311 0.00253 0.00000 -0.00102 -0.00095 1.87216 A17 2.13478 -0.00172 0.00000 -0.01035 -0.01047 2.12431 A18 2.10908 0.00029 0.00000 0.00626 0.00625 2.11532 A19 2.00273 0.00015 0.00000 0.00702 0.00707 2.00980 A20 2.06709 -0.00144 0.00000 0.00755 0.00758 2.07468 A21 2.10757 0.00022 0.00000 0.00149 0.00146 2.10903 A22 2.09820 0.00045 0.00000 -0.00818 -0.00820 2.09000 A23 2.09168 -0.00132 0.00000 0.00719 0.00707 2.09875 A24 2.09043 0.00064 0.00000 -0.00870 -0.00868 2.08176 A25 2.09329 0.00044 0.00000 0.00264 0.00268 2.09597 A26 2.15075 0.00132 0.00000 -0.01172 -0.01161 2.13914 A27 2.09197 -0.00134 0.00000 0.00934 0.00934 2.10131 A28 2.01283 -0.00217 0.00000 0.00468 0.00457 2.01739 A29 1.98689 -0.00387 0.00000 0.01258 0.01255 1.99943 A30 1.81497 0.00276 0.00000 -0.02392 -0.02363 1.79134 A31 1.95808 0.00178 0.00000 -0.00196 -0.00216 1.95592 A32 1.79494 -0.01004 0.00000 -0.00747 -0.00786 1.78707 A33 1.98756 0.00905 0.00000 0.00129 0.00141 1.98898 A34 1.90329 -0.00138 0.00000 0.01715 0.01733 1.92062 A35 1.97246 0.00334 0.00000 0.00705 0.00684 1.97931 A36 1.90959 -0.00361 0.00000 -0.00282 -0.00278 1.90681 A37 1.83243 -0.00088 0.00000 0.00382 0.00383 1.83627 A38 1.96037 0.00096 0.00000 -0.01124 -0.01108 1.94929 A39 1.86240 -0.00682 0.00000 0.01073 0.01063 1.87303 A40 1.92143 0.00714 0.00000 -0.00653 -0.00658 1.91484 A41 2.59910 -0.00435 0.00000 0.04208 0.04271 2.64181 D1 -0.07300 0.00362 0.00000 0.01497 0.01635 -0.05664 D2 -2.89856 -0.00152 0.00000 -0.03405 -0.03514 -2.93370 D3 2.83125 0.00517 0.00000 0.02545 0.02749 2.85875 D4 0.00569 0.00003 0.00000 -0.02358 -0.02400 -0.01831 D5 -3.12725 0.00094 0.00000 0.00496 0.00477 -3.12248 D6 -0.04907 -0.00428 0.00000 0.00731 0.00763 -0.04143 D7 -0.20235 0.00303 0.00000 0.01486 0.01524 -0.18712 D8 2.87584 -0.00220 0.00000 0.01720 0.01810 2.89393 D9 3.06526 -0.00301 0.00000 -0.00464 -0.00478 3.06048 D10 0.03874 0.00400 0.00000 0.03287 0.03326 0.07200 D11 -1.34229 -0.00777 0.00000 -0.01520 -0.01485 -1.35714 D12 0.25165 -0.01324 0.00000 -0.07574 -0.07466 0.17699 D13 -2.77487 -0.00624 0.00000 -0.03823 -0.03662 -2.81149 D14 2.12729 -0.01800 0.00000 -0.08630 -0.08473 2.04256 D15 0.07244 0.00679 0.00000 0.01419 0.01400 0.08644 D16 -3.11973 0.00267 0.00000 0.01617 0.01639 -3.10334 D17 -0.06916 -0.00681 0.00000 -0.02857 -0.02828 -0.09744 D18 -3.11795 -0.00164 0.00000 0.00228 0.00318 -3.11477 D19 1.27910 -0.01010 0.00000 0.00593 0.00577 1.28488 D20 -0.61795 -0.00692 0.00000 -0.00297 -0.00285 -0.62080 D21 1.70539 -0.00472 0.00000 -0.00188 -0.00191 1.70348 D22 -2.55938 -0.00229 0.00000 0.01914 0.01853 -2.54085 D23 0.40197 0.01088 0.00000 -0.01079 -0.01080 0.39118 D24 -2.89320 0.00523 0.00000 -0.00517 -0.00512 -2.89832 D25 -3.04216 0.00573 0.00000 0.00223 0.00210 -3.04006 D26 -0.05414 0.00008 0.00000 0.00785 0.00778 -0.04637 D27 -0.61453 -0.00458 0.00000 0.02689 0.02665 -0.58788 D28 1.58384 -0.00365 0.00000 0.01513 0.01496 1.59881 D29 -2.63769 0.00244 0.00000 0.00819 0.00797 -2.62971 D30 2.81261 0.00024 0.00000 0.01449 0.01438 2.82699 D31 -1.27220 0.00116 0.00000 0.00273 0.00270 -1.26950 D32 0.78945 0.00726 0.00000 -0.00421 -0.00429 0.78516 D33 0.08715 -0.00440 0.00000 -0.00799 -0.00791 0.07924 D34 3.09498 -0.00642 0.00000 0.00186 0.00177 3.09675 D35 -2.90171 0.00123 0.00000 -0.01445 -0.01438 -2.91609 D36 0.10611 -0.00078 0.00000 -0.00460 -0.00470 0.10141 D37 -0.33063 -0.01127 0.00000 0.01152 0.01139 -0.31924 D38 3.07328 -0.00073 0.00000 0.00000 -0.00027 3.07301 D39 2.94495 -0.00927 0.00000 0.00253 0.00251 2.94746 D40 0.06568 0.00127 0.00000 -0.00899 -0.00916 0.05652 D41 0.08643 0.01795 0.00000 0.00398 0.00390 0.09033 D42 2.02606 0.00601 0.00000 -0.01294 -0.01350 2.01257 D43 -2.20280 0.00688 0.00000 -0.00769 -0.00787 -2.21067 D44 2.97658 0.00793 0.00000 0.01581 0.01586 2.99244 D45 -1.36697 -0.00401 0.00000 -0.00111 -0.00154 -1.36852 D46 0.68735 -0.00314 0.00000 0.00414 0.00409 0.69144 D47 0.34480 -0.00965 0.00000 -0.01669 -0.01670 0.32810 D48 -1.82610 -0.00820 0.00000 -0.00952 -0.00953 -1.83563 D49 2.35005 -0.01310 0.00000 -0.00184 -0.00176 2.34829 D50 -1.60697 -0.00556 0.00000 0.01027 0.01027 -1.59670 D51 2.50532 -0.00411 0.00000 0.01744 0.01744 2.52276 D52 0.39827 -0.00901 0.00000 0.02512 0.02521 0.42349 D53 2.61948 -0.00211 0.00000 -0.00628 -0.00632 2.61317 D54 0.44859 -0.00067 0.00000 0.00089 0.00085 0.44944 D55 -1.65845 -0.00556 0.00000 0.00857 0.00862 -1.64983 D56 0.00730 -0.00885 0.00000 -0.04202 -0.04262 -0.03532 D57 2.08334 -0.01614 0.00000 -0.04072 -0.04109 2.04226 D58 -2.08457 -0.01174 0.00000 -0.03512 -0.03549 -2.12006 Item Value Threshold Converged? Maximum Force 0.108481 0.000450 NO RMS Force 0.013419 0.000300 NO Maximum Displacement 0.115904 0.001800 NO RMS Displacement 0.027876 0.001200 NO Predicted change in Energy=-2.501461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683550 1.261895 -0.107209 2 6 0 0.719047 1.264500 -0.142771 3 1 0 -1.370634 2.090556 -0.249557 4 1 0 1.360777 2.095975 -0.368254 5 6 0 -1.149804 -0.150452 -0.146353 6 8 0 -2.246279 -0.687376 -0.154563 7 6 0 1.133255 -0.203152 -0.179376 8 8 0 2.208812 -0.772371 -0.288543 9 8 0 -0.035840 -1.011508 -0.260977 10 6 0 -1.308553 1.800304 1.862748 11 6 0 -0.625380 3.000387 1.788933 12 6 0 0.777269 2.982173 1.785879 13 6 0 1.458437 1.778622 1.761119 14 6 0 0.811490 0.476047 2.134206 15 6 0 -0.674271 0.569465 2.419421 16 1 0 -2.406948 1.761775 1.772514 17 1 0 -1.159360 3.942108 1.594758 18 1 0 1.327858 3.930312 1.684394 19 1 0 2.557394 1.761670 1.693573 20 1 0 0.836453 -0.108259 1.147386 21 1 0 -0.889832 0.506904 3.516925 22 1 0 -1.180144 -0.300126 1.876999 23 1 0 1.388745 -0.069292 2.915547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403050 0.000000 3 H 1.085830 2.249564 0.000000 4 H 2.223309 1.074249 2.733994 0.000000 5 C 1.487834 2.344079 2.254226 3.376195 0.000000 6 O 2.498805 3.550087 2.914222 4.561092 1.220906 7 C 2.335027 1.525421 3.396392 2.318065 2.283906 8 O 3.540745 2.527744 4.583699 2.992143 3.418669 9 O 2.368868 2.400842 3.377071 3.408592 1.412612 10 C 2.135706 2.901784 2.133056 3.491434 2.804842 11 C 2.573148 2.924426 2.353431 3.068588 3.734721 12 C 2.945697 2.583308 3.090545 2.401275 4.154573 13 C 2.888903 2.106137 3.484790 2.155105 3.763336 14 C 2.806536 2.411395 3.612566 3.031203 3.072479 15 C 2.619811 2.998206 3.149934 3.773962 2.706956 16 H 2.598719 3.699654 2.295826 4.346300 2.986482 17 H 3.210393 3.703647 2.621903 3.689541 4.447540 18 H 3.791577 3.288729 3.795620 2.753042 5.113031 19 H 3.741164 2.645535 4.394692 2.407235 4.559041 20 H 2.400362 1.887526 3.414303 2.725936 2.370813 21 H 3.707683 4.068884 4.114063 4.762878 3.730859 22 H 2.573635 3.183465 3.205290 4.151956 2.029107 23 H 3.899169 3.403058 4.721969 3.933511 3.978197 6 7 8 9 10 6 O 0.000000 7 C 3.414138 0.000000 8 O 4.457915 1.221782 0.000000 9 O 2.236610 1.423686 2.257523 0.000000 10 C 3.337278 3.761187 4.859893 3.746504 0.000000 11 C 4.472593 4.150867 5.155797 4.543676 1.382885 12 C 5.135441 3.759687 4.522073 4.560731 2.398620 13 C 4.845194 2.792613 3.357341 3.755871 2.768940 14 C 3.992740 2.432592 3.062804 2.944095 2.514345 15 C 3.267454 3.258502 4.176812 3.176729 1.492369 16 H 3.120542 4.494869 5.654652 4.177121 1.102768 17 H 5.066917 5.058341 6.092431 5.407806 2.163655 18 H 6.122032 4.538395 5.175305 5.483223 3.394026 19 H 5.699887 3.065393 3.235994 4.270322 3.869840 20 H 3.396128 1.362862 2.094351 1.886860 2.958953 21 H 4.092198 4.273137 5.071462 4.160220 2.141148 22 H 2.326768 3.096756 4.049396 2.527141 2.104400 23 H 4.798021 3.108334 3.381275 3.606594 3.446620 11 12 13 14 15 11 C 0.000000 12 C 1.402771 0.000000 13 C 2.415735 1.383162 0.000000 14 C 2.925081 2.530449 1.501478 0.000000 15 C 2.511829 2.886089 2.538477 1.515771 0.000000 16 H 2.169888 3.410101 3.865438 3.484575 2.200513 17 H 1.099854 2.169916 3.400178 4.023535 3.505725 18 H 2.165833 1.101097 2.157014 3.521494 3.980463 19 H 3.416660 2.160322 1.101162 2.212502 3.520209 20 H 3.494598 3.156255 2.079387 1.147105 2.087982 21 H 3.045217 3.450030 3.196012 2.192570 1.120221 22 H 3.347970 3.822729 3.361061 2.152954 1.142942 23 H 3.840427 3.310814 2.179988 1.114051 2.215894 16 17 18 19 20 16 H 0.000000 17 H 2.518318 0.000000 18 H 4.319618 2.488861 0.000000 19 H 4.964969 4.310259 2.492960 0.000000 20 H 3.795715 4.537497 4.103646 2.599345 0.000000 21 H 2.630458 3.945631 4.471694 4.096636 2.995530 22 H 2.401540 4.251663 4.921766 4.272452 2.153094 23 H 4.366533 4.932408 4.185245 2.492265 1.852819 21 22 23 21 H 0.000000 22 H 1.850659 0.000000 23 H 2.426020 2.780478 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 -0.128797 0.685551 -1.057587 2 6 0 -0.141257 -0.717440 -1.054297 3 1 0 0.467708 1.360576 -1.663845 4 1 0 0.415515 -1.372703 -1.698227 5 6 0 -1.312878 1.165607 -0.295256 6 8 0 -1.762948 2.267201 -0.022231 7 6 0 -1.365734 -1.116943 -0.237006 8 8 0 -1.891115 -2.188630 0.024169 9 8 0 -2.080881 0.058465 0.128866 10 6 0 1.434861 1.348461 0.237312 11 6 0 2.381052 0.651269 -0.491398 12 6 0 2.370045 -0.750834 -0.449543 13 6 0 1.370296 -1.419724 0.233265 14 6 0 0.510846 -0.751027 1.267009 15 6 0 0.744274 0.739640 1.411872 16 1 0 1.347276 2.444925 0.158616 17 1 0 3.041454 1.170900 -1.200997 18 1 0 3.093007 -1.313455 -1.060444 19 1 0 1.322293 -2.519672 0.214101 20 1 0 -0.531970 -0.791766 0.790852 21 1 0 1.318251 0.980161 2.343320 22 1 0 -0.281408 1.242436 1.450437 23 1 0 0.511170 -1.305039 2.233539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2712299 0.9409626 0.6882941 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.0466561435 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= 15.560648 Diff= 0.112D+02 RMSDP= 0.188D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 2.348463 Diff=-0.132D+02 RMSDP= 0.544D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 1.418644 Diff=-0.930D+00 RMSDP= 0.277D-02. It= 4 PL= 0.516D-02 DiagD=F ESCF= 1.255868 Diff=-0.163D+00 RMSDP= 0.698D-03. It= 5 PL= 0.206D-02 DiagD=F ESCF= 1.293779 Diff= 0.379D-01 RMSDP= 0.478D-03. It= 6 PL= 0.138D-02 DiagD=F ESCF= 1.290026 Diff=-0.375D-02 RMSDP= 0.824D-03. It= 7 PL= 0.442D-03 DiagD=F ESCF= 1.282743 Diff=-0.728D-02 RMSDP= 0.160D-03. It= 8 PL= 0.463D-03 DiagD=F ESCF= 1.285860 Diff= 0.312D-02 RMSDP= 0.119D-03. 3-point extrapolation. It= 9 PL= 0.323D-03 DiagD=F ESCF= 1.285640 Diff=-0.220D-03 RMSDP= 0.294D-03. It= 10 PL= 0.126D-02 DiagD=F ESCF= 1.285529 Diff=-0.111D-03 RMSDP= 0.138D-03. It= 11 PL= 0.367D-03 DiagD=F ESCF= 1.285749 Diff= 0.220D-03 RMSDP= 0.106D-03. It= 12 PL= 0.286D-03 DiagD=F ESCF= 1.285576 Diff=-0.173D-03 RMSDP= 0.341D-03. It= 13 PL= 0.313D-04 DiagD=F ESCF= 1.284555 Diff=-0.102D-02 RMSDP= 0.378D-05. It= 14 PL= 0.275D-04 DiagD=F ESCF= 1.285343 Diff= 0.788D-03 RMSDP= 0.340D-05. It= 15 PL= 0.806D-05 DiagD=F ESCF= 1.285343 Diff=-0.178D-06 RMSDP= 0.277D-05. It= 16 PL= 0.444D-05 DiagD=F ESCF= 1.285342 Diff=-0.996D-07 RMSDP= 0.111D-05. It= 17 PL= 0.335D-05 DiagD=F ESCF= 1.285342 Diff= 0.386D-08 RMSDP= 0.815D-06. 3-point extrapolation. It= 18 PL= 0.240D-05 DiagD=F ESCF= 1.285342 Diff=-0.103D-07 RMSDP= 0.194D-05. It= 19 PL= 0.929D-05 DiagD=F ESCF= 1.285342 Diff=-0.569D-08 RMSDP= 0.946D-06. It= 20 PL= 0.275D-05 DiagD=F ESCF= 1.285342 Diff= 0.111D-07 RMSDP= 0.724D-06. It= 21 PL= 0.216D-05 DiagD=F ESCF= 1.285342 Diff=-0.813D-08 RMSDP= 0.202D-05. It= 22 PL= 0.330D-06 DiagD=F ESCF= 1.285342 Diff=-0.371D-07 RMSDP= 0.691D-07. Energy= 0.047236389183 NIter= 23. Dipole moment= 2.073682 -0.032994 -0.469420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010777907 -0.003587404 -0.018275935 2 6 -0.025164286 -0.004795543 -0.043461792 3 1 -0.002303884 0.001513106 -0.019886632 4 1 0.008912730 0.003682852 -0.019822876 5 6 -0.000898811 -0.001434786 -0.021642148 6 8 -0.001367252 -0.001016841 -0.001271832 7 6 0.008169509 0.006700191 -0.070265055 8 8 0.006639649 -0.005318490 -0.008475965 9 8 -0.007874633 -0.001947324 -0.014851480 10 6 0.002313575 0.006722741 0.022491425 11 6 -0.006840587 -0.002450918 0.008900227 12 6 0.010460683 0.000062387 0.009879926 13 6 -0.005519999 0.004475827 0.027857424 14 6 -0.003416973 0.014282270 0.029507153 15 6 -0.004600405 0.000252939 0.003513350 16 1 -0.000078749 0.000946470 0.000402232 17 1 -0.000161168 0.000311305 0.001547320 18 1 0.000202683 -0.000040266 -0.000159204 19 1 -0.000076779 -0.000755506 -0.001941983 20 1 0.010268513 -0.016842565 0.091716368 21 1 0.000333555 -0.001116691 -0.000096218 22 1 0.002293651 -0.000689397 0.022030070 23 1 -0.002068930 0.001045642 0.002305624 ------------------------------------------------------------------- Cartesian Forces: Max 0.091716368 RMS 0.017858715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094938889 RMS 0.012561310 Search for a saddle point. Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06286 0.00387 0.00802 0.01250 0.01506 Eigenvalues --- 0.01576 0.01691 0.02193 0.02483 0.02529 Eigenvalues --- 0.02895 0.03224 0.03463 0.04029 0.04767 Eigenvalues --- 0.05279 0.05643 0.06297 0.07616 0.07834 Eigenvalues --- 0.08842 0.09997 0.10691 0.10953 0.11434 Eigenvalues --- 0.11502 0.11654 0.12501 0.13110 0.13727 Eigenvalues --- 0.15735 0.16134 0.18179 0.20408 0.22921 Eigenvalues --- 0.24916 0.27178 0.29060 0.32417 0.33174 Eigenvalues --- 0.33519 0.34341 0.35311 0.35879 0.36193 Eigenvalues --- 0.36823 0.37196 0.38048 0.40071 0.42052 Eigenvalues --- 0.42637 0.44542 0.49668 0.51807 0.53442 Eigenvalues --- 0.64001 0.71566 0.77236 0.87510 1.12974 Eigenvalues --- 1.21588 1.28158 2.041611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16394 0.00483 0.00748 0.02735 -0.00620 R6 R7 R8 R9 R10 1 0.31492 0.37235 -0.00527 0.00761 0.13958 R11 R12 R13 R14 R15 1 0.00043 -0.02460 0.01946 -0.11485 -0.01592 R16 R17 R18 R19 R20 1 -0.00702 0.14747 0.00109 -0.12384 0.00172 R21 R22 R23 R24 R25 1 -0.04033 -0.00692 0.02020 0.00865 0.00306 R26 R27 A1 A2 A3 1 0.00575 -0.01070 0.02831 0.00564 0.00387 A4 A5 A6 A7 A8 1 0.03943 0.04420 -0.01958 0.01822 -0.01774 A9 A10 A11 A12 A13 1 0.00239 0.02315 -0.02987 -0.02109 0.00477 A14 A15 A16 A17 A18 1 -0.05428 0.10346 -0.00713 -0.03453 0.03515 A19 A20 A21 A22 A23 1 0.03460 0.04778 0.01357 -0.05271 0.04290 A24 A25 A26 A27 A28 1 -0.05320 0.01641 -0.05335 0.04777 0.03550 A29 A30 A31 A32 A33 1 0.05502 0.02375 -0.04147 0.01952 -0.04176 A34 A35 A36 A37 A38 1 -0.00357 0.04001 -0.02787 0.04590 -0.05211 A39 A40 A41 D1 D2 1 0.02277 -0.02351 0.18535 0.00963 -0.23721 D3 D4 D5 D6 D7 1 0.19892 -0.04791 -0.04432 0.01862 0.13203 D8 D9 D10 D11 D12 1 0.19497 0.04557 0.06294 -0.04668 -0.20653 D13 D14 D15 D16 D17 1 -0.18916 -0.29878 0.02147 0.07235 -0.04939 D18 D19 D20 D21 D22 1 -0.03778 -0.02960 -0.04480 -0.03223 0.00248 D23 D24 D25 D26 D27 1 -0.17231 -0.10981 -0.01892 0.04357 0.17754 D28 D29 D30 D31 D32 1 0.11677 0.10032 0.03187 -0.02890 -0.04535 D33 D34 D35 D36 D37 1 0.00636 0.06381 -0.06106 -0.00361 0.15805 D38 D39 D40 D41 D42 1 0.00724 0.10507 -0.04574 -0.14411 -0.08536 D43 D44 D45 D46 D47 1 -0.09530 0.00241 0.06116 0.05122 0.00121 D48 D49 D50 D51 D52 1 0.04873 0.09389 -0.05988 -0.01237 0.03280 D53 D54 D55 D56 D57 1 -0.04718 0.00033 0.04550 -0.09082 -0.01445 D58 1 -0.05398 RFO step: Lambda0=2.879992151D-02 Lambda=-6.65149284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02304079 RMS(Int)= 0.00055931 Iteration 2 RMS(Cart)= 0.00105399 RMS(Int)= 0.00025468 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00025468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65138 -0.00369 0.00000 0.02384 0.02399 2.67537 R2 2.05192 -0.00160 0.00000 -0.00093 -0.00094 2.05098 R3 2.81160 0.00013 0.00000 -0.00486 -0.00487 2.80673 R4 2.03004 -0.00382 0.00000 -0.00320 -0.00313 2.02690 R5 2.88263 -0.01050 0.00000 -0.00577 -0.00565 2.87698 R6 4.03089 0.02706 0.00000 -0.00260 -0.00254 4.02836 R7 4.07256 0.05488 0.00000 -0.00388 -0.00410 4.06846 R8 2.30718 0.00168 0.00000 0.00049 0.00049 2.30767 R9 2.66945 -0.00569 0.00000 -0.00270 -0.00288 2.66657 R10 3.83446 0.04092 0.00000 0.06133 0.06102 3.89548 R11 2.30883 0.00908 0.00000 -0.00311 -0.00311 2.30572 R12 2.69038 0.00962 0.00000 0.00068 0.00060 2.69098 R13 2.57544 0.09494 0.00000 0.13226 0.13270 2.70814 R14 2.61327 -0.00459 0.00000 0.01585 0.01586 2.62913 R15 2.82017 0.00625 0.00000 0.00500 0.00500 2.82516 R16 2.08393 0.00001 0.00000 0.00094 0.00094 2.08487 R17 2.65085 0.00383 0.00000 -0.02056 -0.02054 2.63031 R18 2.07842 0.00007 0.00000 -0.00027 -0.00027 2.07815 R19 2.61380 -0.00237 0.00000 0.01837 0.01837 2.63217 R20 2.08077 0.00008 0.00000 -0.00063 -0.00063 2.08015 R21 2.83738 0.01439 0.00000 0.00671 0.00664 2.84402 R22 2.08089 0.00005 0.00000 0.00173 0.00173 2.08262 R23 2.86439 0.00145 0.00000 0.00120 0.00125 2.86564 R24 2.16771 0.02327 0.00000 0.00453 0.00488 2.17260 R25 2.10525 0.00003 0.00000 -0.00149 -0.00149 2.10376 R26 2.11691 -0.00010 0.00000 -0.00300 -0.00300 2.11391 R27 2.15985 0.00585 0.00000 0.00194 0.00181 2.16166 A1 2.24956 0.00063 0.00000 -0.00755 -0.00805 2.24151 A2 1.89059 0.00476 0.00000 0.00053 0.00055 1.89114 A3 2.12080 -0.00393 0.00000 -0.00232 -0.00281 2.11800 A4 2.21923 0.00971 0.00000 -0.01713 -0.01790 2.20133 A5 1.84447 -0.00034 0.00000 -0.00629 -0.00655 1.83793 A6 2.18639 -0.00663 0.00000 0.00647 0.00530 2.19169 A7 2.34490 0.00269 0.00000 0.00084 0.00079 2.34570 A8 1.91095 -0.00484 0.00000 -0.00084 -0.00081 1.91014 A9 2.02595 0.00206 0.00000 -0.00062 -0.00066 2.02529 A10 2.33150 0.00561 0.00000 0.00184 0.00174 2.33324 A11 1.90147 -0.00119 0.00000 0.00354 0.00367 1.90515 A12 1.42075 -0.01539 0.00000 0.00528 0.00569 1.42643 A13 2.04120 -0.00454 0.00000 -0.00378 -0.00391 2.03729 A14 1.88719 0.00405 0.00000 0.00438 0.00404 1.89123 A15 1.48720 0.01419 0.00000 -0.02402 -0.02374 1.46346 A16 1.87216 0.00122 0.00000 0.00377 0.00374 1.87589 A17 2.12431 -0.00123 0.00000 -0.00205 -0.00287 2.12144 A18 2.11532 0.00003 0.00000 -0.00692 -0.00719 2.10814 A19 2.00980 0.00054 0.00000 -0.00441 -0.00466 2.00513 A20 2.07468 -0.00079 0.00000 -0.00999 -0.01046 2.06422 A21 2.10903 0.00020 0.00000 -0.00433 -0.00423 2.10480 A22 2.09000 0.00012 0.00000 0.01130 0.01141 2.10141 A23 2.09875 0.00032 0.00000 -0.01012 -0.01057 2.08817 A24 2.08176 -0.00031 0.00000 0.01239 0.01250 2.09425 A25 2.09597 -0.00008 0.00000 -0.00451 -0.00436 2.09161 A26 2.13914 0.00342 0.00000 0.00632 0.00549 2.14463 A27 2.10131 -0.00239 0.00000 -0.01214 -0.01235 2.08897 A28 2.01739 -0.00236 0.00000 -0.00579 -0.00607 2.01132 A29 1.99943 -0.00965 0.00000 -0.01171 -0.01202 1.98741 A30 1.79134 0.01111 0.00000 0.00895 0.00880 1.80014 A31 1.95592 0.00170 0.00000 0.00697 0.00711 1.96303 A32 1.78707 -0.00379 0.00000 -0.01584 -0.01546 1.77161 A33 1.98898 0.00829 0.00000 0.01161 0.01158 2.00056 A34 1.92062 -0.00824 0.00000 -0.00235 -0.00243 1.91819 A35 1.97931 0.00624 0.00000 -0.00973 -0.01032 1.96899 A36 1.90681 -0.00674 0.00000 0.00619 0.00639 1.91320 A37 1.83627 0.00107 0.00000 -0.00940 -0.00941 1.82685 A38 1.94929 0.00064 0.00000 0.01370 0.01382 1.96312 A39 1.87303 -0.00755 0.00000 -0.01274 -0.01270 1.86033 A40 1.91484 0.00662 0.00000 0.01090 0.01081 1.92566 A41 2.64181 0.00027 0.00000 -0.07012 -0.06989 2.57192 D1 -0.05664 0.00325 0.00000 -0.00412 -0.00379 -0.06044 D2 -2.93370 -0.00604 0.00000 0.06060 0.06022 -2.87348 D3 2.85875 0.01015 0.00000 -0.05098 -0.05045 2.80829 D4 -0.01831 0.00085 0.00000 0.01374 0.01356 -0.00475 D5 -3.12248 -0.00138 0.00000 0.00436 0.00439 -3.11810 D6 -0.04143 -0.00321 0.00000 -0.00929 -0.00915 -0.05059 D7 -0.18712 0.00550 0.00000 -0.03922 -0.03919 -0.22630 D8 2.89393 0.00366 0.00000 -0.05287 -0.05273 2.84121 D9 3.06048 -0.00022 0.00000 -0.00081 -0.00098 3.05949 D10 0.07200 0.00137 0.00000 -0.01410 -0.01392 0.05808 D11 -1.35714 -0.00847 0.00000 0.01053 0.01029 -1.34685 D12 0.17699 -0.01246 0.00000 0.06690 0.06710 0.24409 D13 -2.81149 -0.01087 0.00000 0.05361 0.05416 -2.75733 D14 2.04256 -0.02071 0.00000 0.07823 0.07837 2.12093 D15 0.08644 0.00386 0.00000 0.00025 0.00023 0.08667 D16 -3.10334 0.00248 0.00000 -0.01055 -0.01047 -3.11381 D17 -0.09744 -0.00360 0.00000 0.00789 0.00789 -0.08955 D18 -3.11477 -0.00327 0.00000 -0.00332 -0.00300 -3.11777 D19 1.28488 -0.01468 0.00000 0.00422 0.00459 1.28946 D20 -0.62080 -0.00881 0.00000 0.02032 0.02027 -0.60053 D21 1.70348 -0.00720 0.00000 0.02433 0.02432 1.72780 D22 -2.54085 -0.00709 0.00000 0.01286 0.01282 -2.52803 D23 0.39118 0.00607 0.00000 0.06709 0.06690 0.45808 D24 -2.89832 0.00249 0.00000 0.04462 0.04454 -2.85378 D25 -3.04006 0.00339 0.00000 0.01028 0.01023 -3.02983 D26 -0.04637 -0.00019 0.00000 -0.01220 -0.01214 -0.05850 D27 -0.58788 -0.00282 0.00000 -0.06263 -0.06248 -0.65037 D28 1.59881 -0.00264 0.00000 -0.04696 -0.04696 1.55185 D29 -2.62971 0.00236 0.00000 -0.03625 -0.03629 -2.66600 D30 2.82699 -0.00024 0.00000 -0.00860 -0.00851 2.81848 D31 -1.26950 -0.00005 0.00000 0.00707 0.00702 -1.26249 D32 0.78516 0.00495 0.00000 0.01778 0.01768 0.80285 D33 0.07924 -0.00350 0.00000 -0.00467 -0.00475 0.07450 D34 3.09675 -0.00409 0.00000 -0.02562 -0.02578 3.07096 D35 -2.91609 0.00003 0.00000 0.01889 0.01892 -2.89717 D36 0.10141 -0.00055 0.00000 -0.00207 -0.00211 0.09930 D37 -0.31924 -0.00618 0.00000 -0.06255 -0.06243 -0.38167 D38 3.07301 0.00061 0.00000 -0.00523 -0.00528 3.06773 D39 2.94746 -0.00557 0.00000 -0.04262 -0.04263 2.90483 D40 0.05652 0.00122 0.00000 0.01470 0.01453 0.07105 D41 0.09033 0.01082 0.00000 0.06217 0.06198 0.15232 D42 2.01257 0.00878 0.00000 0.04394 0.04399 2.05655 D43 -2.21067 0.00630 0.00000 0.04963 0.04968 -2.16098 D44 2.99244 0.00427 0.00000 0.00644 0.00622 2.99866 D45 -1.36852 0.00223 0.00000 -0.01179 -0.01177 -1.38029 D46 0.69144 -0.00025 0.00000 -0.00610 -0.00608 0.68536 D47 0.32810 -0.00647 0.00000 -0.00440 -0.00435 0.32376 D48 -1.83563 -0.00280 0.00000 -0.01598 -0.01581 -1.85143 D49 2.34829 -0.00647 0.00000 -0.02933 -0.02907 2.31922 D50 -1.59670 -0.01344 0.00000 -0.00116 -0.00127 -1.59798 D51 2.52276 -0.00976 0.00000 -0.01275 -0.01273 2.51002 D52 0.42349 -0.01343 0.00000 -0.02609 -0.02600 0.39749 D53 2.61317 -0.00526 0.00000 0.00586 0.00574 2.61890 D54 0.44944 -0.00159 0.00000 -0.00573 -0.00572 0.44372 D55 -1.64983 -0.00525 0.00000 -0.01907 -0.01899 -1.66882 D56 -0.03532 -0.00771 0.00000 0.01252 0.01275 -0.02257 D57 2.04226 -0.01550 0.00000 -0.00289 -0.00293 2.03932 D58 -2.12006 -0.01192 0.00000 0.00063 0.00079 -2.11927 Item Value Threshold Converged? Maximum Force 0.094939 0.000450 NO RMS Force 0.012561 0.000300 NO Maximum Displacement 0.081385 0.001800 NO RMS Displacement 0.023033 0.001200 NO Predicted change in Energy=-1.217934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676392 1.264776 -0.092964 2 6 0 0.738888 1.264813 -0.129226 3 1 0 -1.355601 2.093815 -0.264173 4 1 0 1.364816 2.096456 -0.388142 5 6 0 -1.145678 -0.143224 -0.150347 6 8 0 -2.243440 -0.677841 -0.169103 7 6 0 1.138987 -0.202160 -0.204809 8 8 0 2.206771 -0.779059 -0.330315 9 8 0 -0.035427 -1.003111 -0.288571 10 6 0 -1.299290 1.789882 1.845011 11 6 0 -0.625580 3.006342 1.800409 12 6 0 0.766193 2.989252 1.792493 13 6 0 1.439920 1.771330 1.738778 14 6 0 0.810907 0.470457 2.159570 15 6 0 -0.674896 0.571439 2.445502 16 1 0 -2.397448 1.748625 1.747309 17 1 0 -1.171736 3.942085 1.612096 18 1 0 1.327471 3.930650 1.690414 19 1 0 2.539233 1.758574 1.661848 20 1 0 0.816423 -0.148064 1.190453 21 1 0 -0.903427 0.532828 3.539860 22 1 0 -1.171922 -0.305366 1.904496 23 1 0 1.400168 -0.052338 2.946213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415744 0.000000 3 H 1.085330 2.256620 0.000000 4 H 2.223815 1.072592 2.723241 0.000000 5 C 1.485257 2.352574 2.249748 3.372728 0.000000 6 O 2.497037 3.559462 2.911936 4.556776 1.221166 7 C 2.336667 1.522433 3.390869 2.316947 2.286075 8 O 3.542065 2.524387 4.576928 2.996801 3.416956 9 O 2.364828 2.401757 3.366661 3.402633 1.411088 10 C 2.102257 2.885737 2.131714 3.489760 2.782436 11 C 2.573032 2.935675 2.372369 3.095048 3.741085 12 C 2.934249 2.582139 3.087668 2.431174 4.152383 13 C 2.844407 2.058506 3.454091 2.152937 3.730902 14 C 2.813700 2.423794 3.633672 3.072706 3.088777 15 C 2.631449 3.018075 3.181717 3.809939 2.733278 16 H 2.565686 3.686741 2.291432 4.340019 2.957553 17 H 3.212566 3.721623 2.640132 3.720403 4.449341 18 H 3.781903 3.280886 3.793844 2.772375 5.108945 19 H 3.696409 2.587081 4.357943 2.386604 4.525423 20 H 2.423175 1.934887 3.443784 2.798315 2.376470 21 H 3.712776 4.085975 4.136642 4.797818 3.759436 22 H 2.588580 3.201981 3.239280 4.178514 2.061397 23 H 3.909410 3.410353 4.744135 3.966925 4.009773 6 7 8 9 10 6 O 0.000000 7 C 3.415898 0.000000 8 O 4.454280 1.220133 0.000000 9 O 2.235037 1.424005 2.253751 0.000000 10 C 3.322308 3.757019 4.860449 3.735015 0.000000 11 C 4.479916 4.174815 5.185697 4.559368 1.391276 12 C 5.133548 3.783292 4.558700 4.573006 2.389031 13 C 4.817218 2.786172 3.372490 3.739561 2.741332 14 C 4.008782 2.479988 3.115968 2.980114 2.508537 15 C 3.295025 3.303449 4.222914 3.219205 1.495012 16 H 3.095818 4.485833 5.648410 4.158846 1.103267 17 H 5.066057 5.080881 6.121803 5.418367 2.168524 18 H 6.119428 4.550551 5.199796 5.487794 3.392147 19 H 5.671195 3.047880 3.243274 4.249696 3.843018 20 H 3.389958 1.433084 2.154984 1.908996 2.942843 21 H 4.125259 4.328303 5.135429 4.215378 2.146953 22 H 2.363620 3.130515 4.078521 2.566712 2.099959 23 H 4.834494 3.165376 3.451720 3.664524 3.448695 11 12 13 14 15 11 C 0.000000 12 C 1.391901 0.000000 13 C 2.407352 1.392884 0.000000 14 C 2.936529 2.545794 1.504989 0.000000 15 C 2.519391 2.889459 2.532122 1.516431 0.000000 16 H 2.173520 3.398503 3.837445 3.478104 2.200097 17 H 1.099711 2.167027 3.398378 4.035195 3.507516 18 H 2.163528 1.100765 2.162787 3.529856 3.982955 19 H 3.404727 2.162245 1.102075 2.212258 3.514829 20 H 3.521605 3.194953 2.091287 1.149690 2.077707 21 H 3.036637 3.446003 3.204537 2.201824 1.118632 22 H 3.358085 3.824048 3.340935 2.144429 1.143901 23 H 3.843442 3.314251 2.187520 1.113262 2.223893 16 17 18 19 20 16 H 0.000000 17 H 2.516330 0.000000 18 H 4.317348 2.500460 0.000000 19 H 4.937430 4.305983 2.487388 0.000000 20 H 3.773127 4.567262 4.140899 2.612576 0.000000 21 H 2.631255 3.925723 4.465709 4.108685 2.990186 22 H 2.396977 4.257504 4.923072 4.253399 2.118518 23 H 4.370666 4.934569 4.176902 2.495288 1.852732 21 22 23 21 H 0.000000 22 H 1.857168 0.000000 23 H 2.449772 2.786548 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 -0.115571 0.675517 -1.045696 2 6 0 -0.152308 -0.739692 -1.032880 3 1 0 0.469144 1.329384 -1.684842 4 1 0 0.369234 -1.391941 -1.705947 5 6 0 -1.291922 1.180748 -0.292750 6 8 0 -1.726568 2.291742 -0.031939 7 6 0 -1.396985 -1.102172 -0.234639 8 8 0 -1.952030 -2.156418 0.028448 9 8 0 -2.085608 0.091307 0.124801 10 6 0 1.440749 1.319085 0.212546 11 6 0 2.399598 0.612763 -0.506736 12 6 0 2.365553 -0.777989 -0.461608 13 6 0 1.333603 -1.420145 0.218718 14 6 0 0.523026 -0.749497 1.294909 15 6 0 0.787371 0.738021 1.425197 16 1 0 1.362831 2.416014 0.123809 17 1 0 3.059965 1.130518 -1.217516 18 1 0 3.068062 -1.365700 -1.072149 19 1 0 1.266432 -2.519943 0.196296 20 1 0 -0.542130 -0.756099 0.862260 21 1 0 1.391496 0.987145 2.333111 22 1 0 -0.235184 1.248235 1.475897 23 1 0 0.545110 -1.310485 2.256240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724348 0.9337508 0.6865261 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.4389014927 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= 15.061120 Diff= 0.107D+02 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.948073 Diff=-0.131D+02 RMSDP= 0.533D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 1.038032 Diff=-0.910D+00 RMSDP= 0.256D-02. It= 4 PL= 0.461D-02 DiagD=F ESCF= 0.891081 Diff=-0.147D+00 RMSDP= 0.504D-03. It= 5 PL= 0.183D-02 DiagD=F ESCF= 0.928869 Diff= 0.378D-01 RMSDP= 0.326D-03. It= 6 PL= 0.757D-03 DiagD=F ESCF= 0.927078 Diff=-0.179D-02 RMSDP= 0.457D-03. It= 7 PL= 0.453D-03 DiagD=F ESCF= 0.924624 Diff=-0.245D-02 RMSDP= 0.128D-03. It= 8 PL= 0.309D-03 DiagD=F ESCF= 0.925303 Diff= 0.679D-03 RMSDP= 0.988D-04. 3-point extrapolation. It= 9 PL= 0.247D-03 DiagD=F ESCF= 0.925149 Diff=-0.154D-03 RMSDP= 0.303D-03. It= 10 PL= 0.109D-02 DiagD=F ESCF= 0.925101 Diff=-0.477D-04 RMSDP= 0.110D-03. It= 11 PL= 0.263D-03 DiagD=F ESCF= 0.925201 Diff= 0.100D-03 RMSDP= 0.846D-04. It= 12 PL= 0.211D-03 DiagD=F ESCF= 0.925089 Diff=-0.113D-03 RMSDP= 0.309D-03. It= 13 PL= 0.255D-04 DiagD=F ESCF= 0.924257 Diff=-0.831D-03 RMSDP= 0.568D-05. It= 14 PL= 0.120D-04 DiagD=F ESCF= 0.924923 Diff= 0.666D-03 RMSDP= 0.419D-05. It= 15 PL= 0.826D-05 DiagD=F ESCF= 0.924923 Diff=-0.277D-06 RMSDP= 0.475D-05. It= 16 PL= 0.539D-05 DiagD=F ESCF= 0.924922 Diff=-0.281D-06 RMSDP= 0.188D-05. It= 17 PL= 0.468D-05 DiagD=F ESCF= 0.924922 Diff= 0.180D-07 RMSDP= 0.144D-05. 3-point extrapolation. It= 18 PL= 0.346D-05 DiagD=F ESCF= 0.924922 Diff=-0.327D-07 RMSDP= 0.417D-05. It= 19 PL= 0.148D-04 DiagD=F ESCF= 0.924922 Diff=-0.114D-07 RMSDP= 0.162D-05. It= 20 PL= 0.383D-05 DiagD=F ESCF= 0.924922 Diff= 0.237D-07 RMSDP= 0.124D-05. It= 21 PL= 0.301D-05 DiagD=F ESCF= 0.924922 Diff=-0.244D-07 RMSDP= 0.436D-05. It= 22 PL= 0.562D-06 DiagD=F ESCF= 0.924922 Diff=-0.168D-06 RMSDP= 0.662D-07. It= 23 PL= 0.379D-06 DiagD=F ESCF= 0.924922 Diff= 0.132D-06 RMSDP= 0.499D-07. Energy= 0.033990929352 NIter= 24. Dipole moment= 2.118643 -0.084555 -0.470120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002975135 0.000357478 -0.003242868 2 6 -0.017799922 -0.002982305 -0.025706374 3 1 -0.001910805 0.002154917 -0.021819679 4 1 0.009507085 0.004501471 -0.022706580 5 6 -0.000382952 -0.000544055 -0.023231699 6 8 -0.001135474 -0.000963767 0.000098084 7 6 0.003827355 0.010026561 -0.058678252 8 8 0.005951905 -0.004735751 -0.005705152 9 8 -0.004126509 -0.000570652 -0.011929695 10 6 0.001658674 -0.002620970 0.012736148 11 6 -0.001500470 0.001496131 0.006984418 12 6 0.005328983 0.003173433 0.008832169 13 6 -0.005057454 -0.006622228 0.015074028 14 6 -0.004439466 0.012364541 0.021091934 15 6 -0.004662862 0.000540949 0.000898177 16 1 -0.000205430 0.001086334 0.000477623 17 1 -0.000207993 0.000524181 0.002451300 18 1 0.000225648 0.000043384 0.000397161 19 1 -0.000039365 -0.000679138 -0.001473705 20 1 0.012646702 -0.016493360 0.080483737 21 1 0.000739308 -0.001330774 -0.000035761 22 1 0.001145369 -0.000442635 0.022199940 23 1 -0.002537462 0.001716256 0.002805045 ------------------------------------------------------------------- Cartesian Forces: Max 0.080483737 RMS 0.014832459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074694542 RMS 0.009289513 Search for a saddle point. Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.08455 0.00406 0.00723 0.01246 0.01528 Eigenvalues --- 0.01565 0.01787 0.02162 0.02513 0.02585 Eigenvalues --- 0.02900 0.03199 0.03473 0.04026 0.04887 Eigenvalues --- 0.05198 0.06015 0.06376 0.07503 0.07826 Eigenvalues --- 0.08424 0.09949 0.10341 0.10679 0.10832 Eigenvalues --- 0.11372 0.11446 0.12303 0.13040 0.13680 Eigenvalues --- 0.15197 0.16102 0.17933 0.20361 0.22895 Eigenvalues --- 0.24860 0.27014 0.29095 0.32432 0.33146 Eigenvalues --- 0.33447 0.34353 0.35299 0.35876 0.36116 Eigenvalues --- 0.36807 0.37192 0.38033 0.39907 0.41845 Eigenvalues --- 0.42452 0.44411 0.49510 0.51653 0.53311 Eigenvalues --- 0.63852 0.71159 0.76765 0.87421 1.12336 Eigenvalues --- 1.21556 1.28086 2.038031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16632 0.00212 0.00242 0.01645 0.00147 R6 R7 R8 R9 R10 1 0.26214 0.30554 -0.00468 0.00501 0.06592 R11 R12 R13 R14 R15 1 -0.00145 -0.01764 -0.07246 -0.12404 -0.01337 R16 R17 R18 R19 R20 1 -0.00694 0.15095 0.00104 -0.12918 0.00166 R21 R22 R23 R24 R25 1 -0.03233 -0.00671 0.01882 0.03440 0.00349 R26 R27 A1 A2 A3 1 0.00443 -0.00001 0.03448 0.01715 0.00289 A4 A5 A6 A7 A8 1 0.01881 0.03471 0.02751 0.01831 -0.01990 A9 A10 A11 A12 A13 1 0.00513 0.02840 -0.02724 -0.04846 -0.00087 A14 A15 A16 A17 A18 1 -0.04275 0.10459 -0.00815 -0.02421 0.03867 A19 A20 A21 A22 A23 1 0.03262 0.04890 0.01363 -0.05282 0.04737 A24 A25 A26 A27 A28 1 -0.05383 0.01350 -0.04606 0.04796 0.03804 A29 A30 A31 A32 A33 1 0.05271 0.03853 -0.04147 0.02337 -0.04345 A34 A35 A36 A37 A38 1 -0.01607 0.04391 -0.02838 0.04101 -0.04934 A39 A40 A41 D1 D2 1 0.01421 -0.01442 0.20524 -0.00890 -0.26054 D3 D4 D5 D6 D7 1 0.21448 -0.03717 -0.05075 0.01268 0.15942 D8 D9 D10 D11 D12 1 0.22286 0.05203 0.05063 -0.04951 -0.19566 D13 D14 D15 D16 D17 1 -0.19706 -0.29720 0.01917 0.07047 -0.04171 D18 D19 D20 D21 D22 1 -0.04598 -0.04970 -0.06318 -0.05342 -0.02304 D23 D24 D25 D26 D27 1 -0.18821 -0.12911 -0.01901 0.04009 0.18276 D28 D29 D30 D31 D32 1 0.12842 0.12007 0.02091 -0.03343 -0.04178 D33 D34 D35 D36 D37 1 0.01243 0.06914 -0.05325 0.00347 0.17376 D38 D39 D40 D41 D42 1 0.01010 0.12280 -0.04086 -0.16870 -0.09922 D43 D44 D45 D46 D47 1 -0.11560 -0.00927 0.06021 0.04383 0.01339 D48 D49 D50 D51 D52 1 0.05601 0.09386 -0.06392 -0.02130 0.01655 D53 D54 D55 D56 D57 1 -0.03857 0.00405 0.04190 -0.05322 0.02650 D58 1 -0.01846 RFO step: Lambda0=2.792081882D-03 Lambda=-5.48960184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02633851 RMS(Int)= 0.00098660 Iteration 2 RMS(Cart)= 0.00158863 RMS(Int)= 0.00019891 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00019891 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67537 0.00089 0.00000 0.00215 0.00221 2.67758 R2 2.05098 0.00030 0.00000 0.00205 0.00216 2.05314 R3 2.80673 0.00162 0.00000 0.00075 0.00083 2.80755 R4 2.02690 0.00066 0.00000 0.00767 0.00759 2.03450 R5 2.87698 -0.00438 0.00000 -0.01145 -0.01148 2.86551 R6 4.02836 0.02124 0.00000 0.07018 0.06984 4.09819 R7 4.06846 0.04134 0.00000 0.08664 0.08686 4.15533 R8 2.30767 0.00144 0.00000 -0.00060 -0.00060 2.30707 R9 2.66657 -0.00171 0.00000 0.00147 0.00146 2.66803 R10 3.89548 0.03429 0.00000 0.12009 0.11997 4.01545 R11 2.30572 0.00803 0.00000 -0.00078 -0.00078 2.30493 R12 2.69098 0.00535 0.00000 -0.00575 -0.00584 2.68514 R13 2.70814 0.07469 0.00000 0.16875 0.16898 2.87712 R14 2.62913 0.00107 0.00000 0.00678 0.00678 2.63591 R15 2.82516 0.00272 0.00000 0.00021 0.00006 2.82523 R16 2.08487 0.00012 0.00000 -0.00013 -0.00013 2.08474 R17 2.63031 0.00117 0.00000 -0.00243 -0.00240 2.62791 R18 2.07815 0.00013 0.00000 -0.00001 -0.00001 2.07815 R19 2.63217 0.00131 0.00000 0.00486 0.00490 2.63707 R20 2.08015 0.00012 0.00000 -0.00033 -0.00033 2.07982 R21 2.84402 0.00561 0.00000 -0.00504 -0.00498 2.83903 R22 2.08262 0.00007 0.00000 0.00042 0.00042 2.08304 R23 2.86564 0.00010 0.00000 0.00342 0.00343 2.86907 R24 2.17260 0.00844 0.00000 -0.01382 -0.01365 2.15895 R25 2.10376 -0.00017 0.00000 -0.00076 -0.00076 2.10300 R26 2.11391 -0.00014 0.00000 -0.00011 -0.00011 2.11380 R27 2.16166 0.00325 0.00000 -0.00849 -0.00853 2.15313 A1 2.24151 0.00109 0.00000 -0.00520 -0.00557 2.23594 A2 1.89114 0.00103 0.00000 -0.00726 -0.00735 1.88379 A3 2.11800 -0.00172 0.00000 0.00211 0.00167 2.11967 A4 2.20133 0.00748 0.00000 0.01041 0.01004 2.21138 A5 1.83793 0.00085 0.00000 0.00802 0.00804 1.84596 A6 2.19169 -0.00651 0.00000 -0.02657 -0.02657 2.16512 A7 2.34570 0.00141 0.00000 0.00321 0.00318 2.34887 A8 1.91014 -0.00227 0.00000 -0.00115 -0.00107 1.90906 A9 2.02529 0.00073 0.00000 -0.00218 -0.00222 2.02307 A10 2.33324 0.00330 0.00000 0.00098 0.00094 2.33418 A11 1.90515 -0.00138 0.00000 -0.00321 -0.00315 1.90200 A12 1.42643 -0.00626 0.00000 0.02104 0.02138 1.44782 A13 2.03729 -0.00216 0.00000 0.00197 0.00195 2.03923 A14 1.89123 0.00136 0.00000 -0.01040 -0.01095 1.88028 A15 1.46346 0.00764 0.00000 -0.01121 -0.01088 1.45258 A16 1.87589 0.00141 0.00000 0.00325 0.00318 1.87907 A17 2.12144 -0.00191 0.00000 -0.00997 -0.01025 2.11119 A18 2.10814 0.00022 0.00000 -0.00365 -0.00376 2.10438 A19 2.00513 0.00070 0.00000 0.00332 0.00316 2.00830 A20 2.06422 -0.00060 0.00000 -0.00139 -0.00159 2.06263 A21 2.10480 0.00025 0.00000 -0.00193 -0.00184 2.10296 A22 2.10141 -0.00008 0.00000 0.00250 0.00260 2.10401 A23 2.08817 -0.00040 0.00000 -0.00579 -0.00593 2.08224 A24 2.09425 -0.00007 0.00000 0.00406 0.00413 2.09839 A25 2.09161 0.00039 0.00000 0.00078 0.00083 2.09244 A26 2.14463 0.00068 0.00000 -0.00373 -0.00424 2.14039 A27 2.08897 -0.00101 0.00000 -0.00355 -0.00361 2.08536 A28 2.01132 -0.00126 0.00000 -0.00136 -0.00132 2.01000 A29 1.98741 -0.00366 0.00000 -0.00005 -0.00025 1.98716 A30 1.80014 0.00411 0.00000 0.00184 0.00161 1.80175 A31 1.96303 0.00065 0.00000 -0.00064 -0.00043 1.96260 A32 1.77161 -0.00448 0.00000 -0.01237 -0.01177 1.75984 A33 2.00056 0.00543 0.00000 0.00426 0.00409 2.00465 A34 1.91819 -0.00283 0.00000 0.00597 0.00577 1.92395 A35 1.96899 0.00310 0.00000 -0.00385 -0.00399 1.96500 A36 1.91320 -0.00335 0.00000 0.00018 0.00024 1.91344 A37 1.82685 0.00020 0.00000 0.00432 0.00437 1.83123 A38 1.96312 0.00011 0.00000 0.00138 0.00134 1.96446 A39 1.86033 -0.00404 0.00000 0.00046 0.00059 1.86092 A40 1.92566 0.00414 0.00000 -0.00234 -0.00240 1.92326 A41 2.57192 -0.00396 0.00000 -0.05236 -0.05253 2.51939 D1 -0.06044 0.00286 0.00000 0.01089 0.01065 -0.04979 D2 -2.87348 -0.00103 0.00000 0.04115 0.04133 -2.83215 D3 2.80829 0.00421 0.00000 -0.03124 -0.03153 2.77677 D4 -0.00475 0.00032 0.00000 -0.00098 -0.00085 -0.00560 D5 -3.11810 -0.00022 0.00000 0.00099 0.00108 -3.11702 D6 -0.05059 -0.00252 0.00000 -0.00108 -0.00122 -0.05180 D7 -0.22630 0.00150 0.00000 -0.03879 -0.03894 -0.26525 D8 2.84121 -0.00080 0.00000 -0.04087 -0.04124 2.79997 D9 3.05949 -0.00075 0.00000 0.00054 0.00040 3.05990 D10 0.05808 0.00181 0.00000 0.00282 0.00274 0.06081 D11 -1.34685 -0.00435 0.00000 0.00632 0.00584 -1.34101 D12 0.24409 -0.00804 0.00000 0.02156 0.02133 0.26542 D13 -2.75733 -0.00547 0.00000 0.02384 0.02367 -2.73366 D14 2.12093 -0.01164 0.00000 0.02735 0.02677 2.14770 D15 0.08667 0.00362 0.00000 0.00312 0.00321 0.08988 D16 -3.11381 0.00185 0.00000 0.00172 0.00164 -3.11217 D17 -0.08955 -0.00351 0.00000 -0.00356 -0.00356 -0.09311 D18 -3.11777 -0.00192 0.00000 -0.00171 -0.00167 -3.11944 D19 1.28946 -0.00713 0.00000 0.01539 0.01590 1.30537 D20 -0.60053 -0.00438 0.00000 0.02769 0.02770 -0.57283 D21 1.72780 -0.00273 0.00000 0.03426 0.03422 1.76202 D22 -2.52803 -0.00253 0.00000 0.03235 0.03255 -2.49547 D23 0.45808 0.00631 0.00000 0.04005 0.03991 0.49799 D24 -2.85378 0.00344 0.00000 0.03491 0.03480 -2.81898 D25 -3.02983 0.00303 0.00000 0.00512 0.00517 -3.02466 D26 -0.05850 0.00015 0.00000 -0.00002 0.00006 -0.05844 D27 -0.65037 -0.00252 0.00000 -0.02865 -0.02849 -0.67885 D28 1.55185 -0.00266 0.00000 -0.02958 -0.02951 1.52234 D29 -2.66600 0.00064 0.00000 -0.02987 -0.02980 -2.69580 D30 2.81848 0.00064 0.00000 0.00547 0.00557 2.82405 D31 -1.26249 0.00049 0.00000 0.00454 0.00454 -1.25795 D32 0.80285 0.00380 0.00000 0.00425 0.00425 0.80710 D33 0.07450 -0.00298 0.00000 -0.00590 -0.00596 0.06854 D34 3.07096 -0.00361 0.00000 -0.01337 -0.01332 3.05764 D35 -2.89717 -0.00014 0.00000 -0.00033 -0.00039 -2.89756 D36 0.09930 -0.00077 0.00000 -0.00780 -0.00775 0.09154 D37 -0.38167 -0.00646 0.00000 -0.04006 -0.03989 -0.42155 D38 3.06773 0.00001 0.00000 -0.00597 -0.00577 3.06196 D39 2.90483 -0.00579 0.00000 -0.03288 -0.03283 2.87200 D40 0.07105 0.00068 0.00000 0.00122 0.00128 0.07233 D41 0.15232 0.01065 0.00000 0.04766 0.04757 0.19988 D42 2.05655 0.00623 0.00000 0.03424 0.03465 2.09121 D43 -2.16098 0.00563 0.00000 0.04211 0.04226 -2.11872 D44 2.99866 0.00447 0.00000 0.01462 0.01446 3.01312 D45 -1.38029 0.00005 0.00000 0.00120 0.00155 -1.37874 D46 0.68536 -0.00055 0.00000 0.00907 0.00915 0.69451 D47 0.32376 -0.00573 0.00000 -0.01232 -0.01231 0.31145 D48 -1.85143 -0.00379 0.00000 -0.01061 -0.01054 -1.86197 D49 2.31922 -0.00629 0.00000 -0.00884 -0.00877 2.31045 D50 -1.59798 -0.00666 0.00000 -0.00768 -0.00769 -1.60567 D51 2.51002 -0.00471 0.00000 -0.00596 -0.00592 2.50410 D52 0.39749 -0.00722 0.00000 -0.00420 -0.00415 0.39334 D53 2.61890 -0.00303 0.00000 -0.00908 -0.00911 2.60979 D54 0.44372 -0.00109 0.00000 -0.00736 -0.00734 0.43637 D55 -1.66882 -0.00359 0.00000 -0.00560 -0.00557 -1.67439 D56 -0.02257 -0.00770 0.00000 -0.03163 -0.03115 -0.05372 D57 2.03932 -0.01189 0.00000 -0.03566 -0.03522 2.00410 D58 -2.11927 -0.00937 0.00000 -0.03477 -0.03434 -2.15361 Item Value Threshold Converged? Maximum Force 0.074695 0.000450 NO RMS Force 0.009290 0.000300 NO Maximum Displacement 0.111582 0.001800 NO RMS Displacement 0.026380 0.001200 NO Predicted change in Energy=-2.083797D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681577 1.272094 -0.105788 2 6 0 0.734581 1.270150 -0.152088 3 1 0 -1.357835 2.098903 -0.304495 4 1 0 1.370182 2.091055 -0.437076 5 6 0 -1.143220 -0.138734 -0.166909 6 8 0 -2.235974 -0.682914 -0.182056 7 6 0 1.142063 -0.188026 -0.235930 8 8 0 2.211850 -0.758264 -0.370461 9 8 0 -0.027566 -0.990620 -0.318403 10 6 0 -1.297655 1.779825 1.839729 11 6 0 -0.622487 3.000052 1.810814 12 6 0 0.767972 2.981143 1.800223 13 6 0 1.433908 1.756530 1.735298 14 6 0 0.809694 0.469486 2.194575 15 6 0 -0.679603 0.573563 2.470687 16 1 0 -2.395574 1.743498 1.738241 17 1 0 -1.170171 3.936692 1.631636 18 1 0 1.334116 3.919390 1.697865 19 1 0 2.532817 1.740414 1.650446 20 1 0 0.808486 -0.172438 1.249500 21 1 0 -0.915315 0.558899 3.564046 22 1 0 -1.170301 -0.313524 1.950600 23 1 0 1.400549 -0.027015 2.996346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416916 0.000000 3 H 1.086472 2.255718 0.000000 4 H 2.233867 1.076611 2.731248 0.000000 5 C 1.485694 2.347619 2.252112 3.370777 0.000000 6 O 2.498804 3.555215 2.919696 4.556786 1.220849 7 C 2.339776 1.516360 3.388840 2.299283 2.286857 8 O 3.544619 2.518824 4.572789 2.971777 3.417857 9 O 2.364913 2.391571 3.363772 3.385927 1.411859 10 C 2.102945 2.890862 2.168670 3.521088 2.780524 11 C 2.581220 2.947402 2.413988 3.138473 3.746269 12 C 2.941924 2.596175 3.118853 2.482019 4.154022 13 C 2.845971 2.070712 3.474450 2.198903 3.721828 14 C 2.856525 2.480631 3.687619 3.141531 3.124166 15 C 2.669489 3.060081 3.238564 3.867749 2.771141 16 H 2.561338 3.687176 2.318617 4.362764 2.956482 17 H 3.218299 3.730978 2.676059 3.760231 4.454726 18 H 3.784753 3.286371 3.817096 2.811065 5.107147 19 H 3.692697 2.589194 4.368922 2.415040 4.510790 20 H 2.478662 2.012702 3.502404 2.878096 2.411744 21 H 3.745793 4.127673 4.187248 4.855922 3.802455 22 H 2.642304 3.249292 3.307631 4.235215 2.124884 23 H 3.955524 3.469696 4.798308 4.034294 4.060717 6 7 8 9 10 6 O 0.000000 7 C 3.414521 0.000000 8 O 4.452450 1.219719 0.000000 9 O 2.233907 1.420912 2.252039 0.000000 10 C 3.321617 3.759391 4.862454 3.734438 0.000000 11 C 4.487662 4.179311 5.188099 4.562123 1.394863 12 C 5.135994 3.785432 4.558488 4.571254 2.389883 13 C 4.805743 2.784279 3.370995 3.728328 2.733657 14 C 4.031438 2.539713 3.170618 3.024561 2.506755 15 C 3.322360 3.350263 4.266894 3.263564 1.495046 16 H 3.098466 4.488097 5.650999 4.160847 1.103198 17 H 5.076039 5.084046 6.122832 5.420941 2.170629 18 H 6.120526 4.543931 5.189300 5.479755 3.394713 19 H 5.654374 3.035044 3.229625 4.229713 3.835348 20 H 3.402745 1.522504 2.221912 1.956201 2.931813 21 H 4.161673 4.385262 5.195616 4.273467 2.147117 22 H 2.412536 3.184916 4.126022 2.629197 2.100148 23 H 4.874089 3.246590 3.539537 3.735720 3.447134 11 12 13 14 15 11 C 0.000000 12 C 1.390628 0.000000 13 C 2.404331 1.395479 0.000000 14 C 2.932948 2.542770 1.502352 0.000000 15 C 2.515262 2.888154 2.531232 1.518248 0.000000 16 H 2.174404 3.397592 3.829505 3.479237 2.202222 17 H 1.099707 2.167463 3.397804 4.032156 3.500756 18 H 2.164771 1.100592 2.165484 3.524709 3.980813 19 H 3.401228 2.162526 1.102298 2.209183 3.514823 20 H 3.525259 3.201563 2.085203 1.142468 2.064516 21 H 3.019735 3.436829 3.208970 2.204338 1.118575 22 H 3.361462 3.825487 3.333674 2.143130 1.139385 23 H 3.829008 3.298467 2.184580 1.112861 2.228013 16 17 18 19 20 16 H 0.000000 17 H 2.514572 0.000000 18 H 4.318184 2.505222 0.000000 19 H 4.929174 4.305358 2.487381 0.000000 20 H 3.765060 4.576686 4.149743 2.606353 0.000000 21 H 2.632110 3.899826 4.453702 4.116729 2.977158 22 H 2.403691 4.262168 4.924788 4.245214 2.104054 23 H 4.373568 4.917521 4.155067 2.493449 1.850178 21 22 23 21 H 0.000000 22 H 1.851850 0.000000 23 H 2.455363 2.790151 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 -0.129331 0.674402 -1.056740 2 6 0 -0.181345 -0.741456 -1.039674 3 1 0 0.429399 1.316779 -1.731718 4 1 0 0.300166 -1.411410 -1.731338 5 6 0 -1.293818 1.184256 -0.287776 6 8 0 -1.723131 2.295013 -0.018740 7 6 0 -1.411532 -1.098795 -0.228320 8 8 0 -1.967732 -2.150308 0.041267 9 8 0 -2.087551 0.096517 0.136672 10 6 0 1.443161 1.312132 0.185414 11 6 0 2.397350 0.593812 -0.535129 12 6 0 2.353273 -0.795033 -0.480238 13 6 0 1.318130 -1.418473 0.217732 14 6 0 0.564544 -0.739831 1.326161 15 6 0 0.836252 0.750234 1.430843 16 1 0 1.371557 2.408323 0.084007 17 1 0 3.053990 1.104244 -1.254600 18 1 0 3.038680 -1.395969 -1.096999 19 1 0 1.236995 -2.517642 0.200246 20 1 0 -0.512656 -0.735423 0.945563 21 1 0 1.476674 1.008809 2.310734 22 1 0 -0.178329 1.261147 1.519128 23 1 0 0.630740 -1.296115 2.287736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646707 0.9259291 0.6851371 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.1712246730 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= 14.410637 Diff= 0.101D+02 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 1.340255 Diff=-0.131D+02 RMSDP= 0.526D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= 0.442500 Diff=-0.898D+00 RMSDP= 0.240D-02. It= 4 PL= 0.484D-02 DiagD=F ESCF= 0.305898 Diff=-0.137D+00 RMSDP= 0.327D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= 0.343686 Diff= 0.378D-01 RMSDP= 0.132D-03. It= 6 PL= 0.779D-03 DiagD=F ESCF= 0.343274 Diff=-0.412D-03 RMSDP= 0.129D-03. It= 7 PL= 0.135D-03 DiagD=F ESCF= 0.343024 Diff=-0.251D-03 RMSDP= 0.206D-04. It= 8 PL= 0.740D-04 DiagD=F ESCF= 0.343129 Diff= 0.105D-03 RMSDP= 0.141D-04. It= 9 PL= 0.479D-04 DiagD=F ESCF= 0.343126 Diff=-0.319D-05 RMSDP= 0.224D-04. It= 10 PL= 0.184D-04 DiagD=F ESCF= 0.343120 Diff=-0.558D-05 RMSDP= 0.531D-05. It= 11 PL= 0.184D-04 DiagD=F ESCF= 0.343122 Diff= 0.195D-05 RMSDP= 0.408D-05. 3-point extrapolation. It= 12 PL= 0.128D-04 DiagD=F ESCF= 0.343122 Diff=-0.262D-06 RMSDP= 0.105D-04. It= 13 PL= 0.506D-04 DiagD=F ESCF= 0.343122 Diff=-0.119D-06 RMSDP= 0.467D-05. It= 14 PL= 0.147D-04 DiagD=F ESCF= 0.343122 Diff= 0.238D-06 RMSDP= 0.359D-05. It= 15 PL= 0.112D-04 DiagD=F ESCF= 0.343122 Diff=-0.204D-06 RMSDP= 0.111D-04. It= 16 PL= 0.969D-06 DiagD=F ESCF= 0.343120 Diff=-0.112D-05 RMSDP= 0.226D-06. It= 17 PL= 0.131D-05 DiagD=F ESCF= 0.343121 Diff= 0.828D-06 RMSDP= 0.176D-06. It= 18 PL= 0.695D-06 DiagD=F ESCF= 0.343121 Diff=-0.451D-09 RMSDP= 0.262D-06. It= 19 PL= 0.248D-06 DiagD=F ESCF= 0.343121 Diff=-0.735D-09 RMSDP= 0.681D-07. Energy= 0.012609722117 NIter= 20. Dipole moment= 2.114594 -0.092989 -0.507702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516255 0.000257124 0.001738327 2 6 -0.010743360 -0.001913568 -0.013999445 3 1 -0.001263574 0.001505250 -0.019026137 4 1 0.006417453 0.003552305 -0.018841775 5 6 0.000373072 -0.000319325 -0.021199773 6 8 -0.000993541 -0.000718870 0.000804322 7 6 0.000261222 0.011061623 -0.048546150 8 8 0.003992438 -0.003959744 -0.002923308 9 8 -0.002422145 0.000027133 -0.007372723 10 6 0.002605449 -0.002073471 0.009784615 11 6 -0.000782163 0.001075999 0.004981842 12 6 0.003506588 0.002432535 0.006646704 13 6 -0.004203728 -0.005399954 0.011895565 14 6 -0.006442897 0.010724541 0.010566466 15 6 -0.003562862 0.001598505 0.000116502 16 1 -0.000061896 0.000788846 0.000120773 17 1 -0.000094041 0.000479212 0.002383083 18 1 0.000092986 0.000018037 0.000456857 19 1 -0.000068440 -0.000704793 -0.001902703 20 1 0.013762480 -0.017815242 0.062529023 21 1 0.000787404 -0.001067277 0.000046316 22 1 0.000044160 -0.001306909 0.018756398 23 1 -0.002720859 0.001758045 0.002985219 ------------------------------------------------------------------- Cartesian Forces: Max 0.062529023 RMS 0.011793094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055483902 RMS 0.006885995 Search for a saddle point. Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.08237 0.00398 0.00732 0.01244 0.01526 Eigenvalues --- 0.01562 0.01773 0.02152 0.02525 0.02592 Eigenvalues --- 0.02905 0.03210 0.03471 0.04022 0.04845 Eigenvalues --- 0.05203 0.05870 0.06326 0.07461 0.07823 Eigenvalues --- 0.08339 0.09824 0.10082 0.10569 0.10663 Eigenvalues --- 0.11312 0.11427 0.12166 0.12710 0.13630 Eigenvalues --- 0.15134 0.16085 0.17778 0.20283 0.22845 Eigenvalues --- 0.24801 0.26970 0.29044 0.32425 0.33129 Eigenvalues --- 0.33429 0.34161 0.35285 0.35873 0.36051 Eigenvalues --- 0.36795 0.37184 0.37942 0.39667 0.41668 Eigenvalues --- 0.42437 0.44403 0.49414 0.51334 0.53159 Eigenvalues --- 0.63794 0.70891 0.76650 0.87381 1.12155 Eigenvalues --- 1.21550 1.27980 2.029811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16837 0.00114 0.00193 0.01571 0.00048 R6 R7 R8 R9 R10 1 0.26835 0.30401 -0.00517 0.00513 0.07044 R11 R12 R13 R14 R15 1 -0.00175 -0.01540 -0.08666 -0.12435 -0.01287 R16 R17 R18 R19 R20 1 -0.00708 0.15375 0.00110 -0.12998 0.00152 R21 R22 R23 R24 R25 1 -0.03332 -0.00676 0.01924 0.03243 0.00361 R26 R27 A1 A2 A3 1 0.00505 -0.00502 0.03713 0.01677 0.00940 A4 A5 A6 A7 A8 1 0.02289 0.03770 0.02703 0.02004 -0.02105 A9 A10 A11 A12 A13 1 0.00488 0.02956 -0.03042 -0.04642 0.00087 A14 A15 A16 A17 A18 1 -0.04158 0.10280 -0.00667 -0.02273 0.03954 A19 A20 A21 A22 A23 1 0.03485 0.05163 0.01250 -0.05370 0.04778 A24 A25 A26 A27 A28 1 -0.05414 0.01371 -0.04332 0.04896 0.03886 A29 A30 A31 A32 A33 1 0.05542 0.04070 -0.04360 0.01944 -0.04380 A34 A35 A36 A37 A38 1 -0.01369 0.04551 -0.02970 0.04197 -0.05010 A39 A40 A41 D1 D2 1 0.01532 -0.01606 0.20348 -0.00609 -0.26076 D3 D4 D5 D6 D7 1 0.21576 -0.03891 -0.05393 0.01353 0.15605 D8 D9 D10 D11 D12 1 0.22351 0.05135 0.05254 -0.04622 -0.19355 D13 D14 D15 D16 D17 1 -0.19236 -0.29112 0.01949 0.07390 -0.04288 D18 D19 D20 D21 D22 1 -0.04514 -0.04919 -0.06065 -0.05005 -0.01952 D23 D24 D25 D26 D27 1 -0.18817 -0.12691 -0.02123 0.04004 0.18206 D28 D29 D30 D31 D32 1 0.12709 0.11662 0.02193 -0.03304 -0.04351 D33 D34 D35 D36 D37 1 0.01393 0.07031 -0.05430 0.00209 0.17176 D38 D39 D40 D41 D42 1 0.00840 0.12162 -0.04175 -0.16756 -0.10095 D43 D44 D45 D46 D47 1 -0.11439 -0.00797 0.05864 0.04520 0.01302 D48 D49 D50 D51 D52 1 0.05647 0.09608 -0.06447 -0.02101 0.01859 D53 D54 D55 D56 D57 1 -0.03980 0.00365 0.04325 -0.05749 0.02352 D58 1 -0.02267 RFO step: Lambda0=7.564745496D-04 Lambda=-4.10953003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.02533467 RMS(Int)= 0.00098946 Iteration 2 RMS(Cart)= 0.00150806 RMS(Int)= 0.00021395 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00021395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67758 0.00106 0.00000 -0.00153 -0.00149 2.67609 R2 2.05314 0.00041 0.00000 0.00294 0.00306 2.05620 R3 2.80755 0.00109 0.00000 -0.00010 -0.00004 2.80751 R4 2.03450 0.00079 0.00000 0.00712 0.00702 2.04152 R5 2.86551 -0.00294 0.00000 -0.01044 -0.01047 2.85504 R6 4.09819 0.01613 0.00000 0.08045 0.08008 4.17827 R7 4.15533 0.02967 0.00000 0.09460 0.09485 4.25018 R8 2.30707 0.00120 0.00000 -0.00058 -0.00058 2.30649 R9 2.66803 -0.00169 0.00000 0.00143 0.00141 2.66944 R10 4.01545 0.02690 0.00000 0.12753 0.12733 4.14278 R11 2.30493 0.00568 0.00000 -0.00065 -0.00065 2.30429 R12 2.68514 0.00297 0.00000 -0.00657 -0.00664 2.67849 R13 2.87712 0.05548 0.00000 0.16526 0.16556 3.04267 R14 2.63591 0.00053 0.00000 0.00174 0.00173 2.63764 R15 2.82523 0.00164 0.00000 -0.00162 -0.00178 2.82345 R16 2.08474 0.00002 0.00000 -0.00049 -0.00049 2.08426 R17 2.62791 -0.00022 0.00000 0.00130 0.00132 2.62923 R18 2.07815 0.00007 0.00000 0.00000 0.00000 2.07815 R19 2.63707 0.00090 0.00000 0.00067 0.00071 2.63778 R20 2.07982 0.00002 0.00000 -0.00031 -0.00031 2.07951 R21 2.83903 0.00364 0.00000 -0.00613 -0.00606 2.83297 R22 2.08304 0.00009 0.00000 0.00029 0.00029 2.08333 R23 2.86907 0.00018 0.00000 0.00304 0.00307 2.87214 R24 2.15895 0.00545 0.00000 -0.00915 -0.00892 2.15003 R25 2.10300 -0.00008 0.00000 0.00037 0.00037 2.10337 R26 2.11380 -0.00011 0.00000 0.00044 0.00044 2.11424 R27 2.15313 0.00280 0.00000 -0.00712 -0.00719 2.14593 A1 2.23594 0.00056 0.00000 -0.00594 -0.00624 2.22970 A2 1.88379 0.00088 0.00000 -0.00487 -0.00493 1.87886 A3 2.11967 -0.00144 0.00000 0.00048 0.00015 2.11982 A4 2.21138 0.00531 0.00000 0.00547 0.00519 2.21657 A5 1.84596 -0.00004 0.00000 0.00642 0.00642 1.85238 A6 2.16512 -0.00427 0.00000 -0.01943 -0.01944 2.14568 A7 2.34887 0.00092 0.00000 0.00366 0.00364 2.35251 A8 1.90906 -0.00164 0.00000 -0.00188 -0.00183 1.90723 A9 2.02307 0.00064 0.00000 -0.00154 -0.00158 2.02149 A10 2.33418 0.00257 0.00000 0.00334 0.00331 2.33749 A11 1.90200 -0.00052 0.00000 -0.00208 -0.00202 1.89998 A12 1.44782 -0.00374 0.00000 0.01894 0.01931 1.46713 A13 2.03923 -0.00214 0.00000 -0.00032 -0.00040 2.03884 A14 1.88028 0.00049 0.00000 -0.01586 -0.01651 1.86377 A15 1.45258 0.00447 0.00000 -0.01174 -0.01126 1.44132 A16 1.87907 0.00110 0.00000 0.00258 0.00252 1.88159 A17 2.11119 -0.00132 0.00000 -0.00909 -0.00918 2.10200 A18 2.10438 -0.00003 0.00000 -0.00262 -0.00266 2.10172 A19 2.00830 0.00042 0.00000 0.00457 0.00450 2.01280 A20 2.06263 -0.00055 0.00000 0.00060 0.00052 2.06315 A21 2.10296 0.00037 0.00000 -0.00007 -0.00002 2.10294 A22 2.10401 -0.00010 0.00000 -0.00035 -0.00030 2.10371 A23 2.08224 -0.00018 0.00000 -0.00362 -0.00364 2.07860 A24 2.09839 -0.00019 0.00000 0.00126 0.00129 2.09968 A25 2.09244 0.00033 0.00000 0.00197 0.00197 2.09441 A26 2.14039 0.00036 0.00000 -0.00538 -0.00567 2.13472 A27 2.08536 -0.00084 0.00000 -0.00142 -0.00143 2.08393 A28 2.01000 -0.00084 0.00000 0.00115 0.00125 2.01125 A29 1.98716 -0.00282 0.00000 0.00187 0.00180 1.98896 A30 1.80175 0.00306 0.00000 0.00803 0.00770 1.80944 A31 1.96260 0.00028 0.00000 -0.00390 -0.00368 1.95892 A32 1.75984 -0.00196 0.00000 -0.00364 -0.00296 1.75688 A33 2.00465 0.00358 0.00000 -0.00286 -0.00316 2.00148 A34 1.92395 -0.00254 0.00000 0.00207 0.00187 1.92582 A35 1.96500 0.00198 0.00000 -0.00232 -0.00235 1.96265 A36 1.91344 -0.00244 0.00000 -0.00161 -0.00160 1.91185 A37 1.83123 0.00046 0.00000 0.01043 0.01047 1.84170 A38 1.96446 -0.00002 0.00000 -0.00197 -0.00204 1.96241 A39 1.86092 -0.00245 0.00000 0.00130 0.00139 1.86231 A40 1.92326 0.00262 0.00000 -0.00503 -0.00510 1.91817 A41 2.51939 -0.00502 0.00000 -0.05036 -0.05058 2.46881 D1 -0.04979 0.00247 0.00000 0.01108 0.01094 -0.03884 D2 -2.83215 0.00082 0.00000 0.03672 0.03689 -2.79526 D3 2.77677 0.00220 0.00000 -0.02482 -0.02502 2.75174 D4 -0.00560 0.00055 0.00000 0.00082 0.00093 -0.00467 D5 -3.11702 -0.00031 0.00000 -0.00375 -0.00368 -3.12070 D6 -0.05180 -0.00175 0.00000 0.00040 0.00029 -0.05151 D7 -0.26525 -0.00016 0.00000 -0.03807 -0.03822 -0.30346 D8 2.79997 -0.00160 0.00000 -0.03393 -0.03425 2.76572 D9 3.05990 -0.00031 0.00000 0.00681 0.00661 3.06650 D10 0.06081 0.00072 0.00000 -0.00164 -0.00171 0.05910 D11 -1.34101 -0.00279 0.00000 0.00357 0.00290 -1.33811 D12 0.26542 -0.00437 0.00000 0.02529 0.02512 0.29055 D13 -2.73366 -0.00335 0.00000 0.01683 0.01680 -2.71686 D14 2.14770 -0.00685 0.00000 0.02205 0.02142 2.16912 D15 0.08988 0.00218 0.00000 -0.00127 -0.00120 0.08868 D16 -3.11217 0.00108 0.00000 0.00228 0.00218 -3.10999 D17 -0.09311 -0.00193 0.00000 0.00186 0.00186 -0.09125 D18 -3.11944 -0.00151 0.00000 -0.00535 -0.00522 -3.12466 D19 1.30537 -0.00420 0.00000 0.01821 0.01880 1.32417 D20 -0.57283 -0.00283 0.00000 0.03689 0.03694 -0.53589 D21 1.76202 -0.00126 0.00000 0.04443 0.04431 1.80634 D22 -2.49547 -0.00216 0.00000 0.04022 0.04048 -2.45499 D23 0.49799 0.00480 0.00000 0.02544 0.02532 0.52332 D24 -2.81898 0.00297 0.00000 0.02661 0.02654 -2.79244 D25 -3.02466 0.00206 0.00000 0.00440 0.00441 -3.02024 D26 -0.05844 0.00023 0.00000 0.00557 0.00563 -0.05282 D27 -0.67885 -0.00205 0.00000 -0.01718 -0.01704 -0.69589 D28 1.52234 -0.00249 0.00000 -0.02275 -0.02269 1.49965 D29 -2.69580 -0.00038 0.00000 -0.02372 -0.02371 -2.71951 D30 2.82405 0.00062 0.00000 0.00406 0.00416 2.82820 D31 -1.25795 0.00018 0.00000 -0.00150 -0.00150 -1.25944 D32 0.80710 0.00229 0.00000 -0.00247 -0.00251 0.80459 D33 0.06854 -0.00222 0.00000 -0.00380 -0.00383 0.06471 D34 3.05764 -0.00248 0.00000 -0.00657 -0.00647 3.05117 D35 -2.89756 -0.00044 0.00000 -0.00500 -0.00507 -2.90264 D36 0.09154 -0.00070 0.00000 -0.00777 -0.00772 0.08383 D37 -0.42155 -0.00470 0.00000 -0.02596 -0.02577 -0.44732 D38 3.06196 0.00007 0.00000 -0.00648 -0.00627 3.05570 D39 2.87200 -0.00440 0.00000 -0.02314 -0.02308 2.84892 D40 0.07233 0.00038 0.00000 -0.00366 -0.00357 0.06876 D41 0.19988 0.00760 0.00000 0.03153 0.03140 0.23128 D42 2.09121 0.00587 0.00000 0.03240 0.03288 2.12408 D43 -2.11872 0.00483 0.00000 0.03775 0.03789 -2.08083 D44 3.01312 0.00300 0.00000 0.01242 0.01223 3.02535 D45 -1.37874 0.00127 0.00000 0.01329 0.01371 -1.36503 D46 0.69451 0.00023 0.00000 0.01864 0.01872 0.71323 D47 0.31145 -0.00403 0.00000 -0.00837 -0.00838 0.30307 D48 -1.86197 -0.00231 0.00000 -0.00282 -0.00279 -1.86476 D49 2.31045 -0.00391 0.00000 0.00372 0.00380 2.31425 D50 -1.60567 -0.00547 0.00000 -0.01633 -0.01631 -1.62197 D51 2.50410 -0.00376 0.00000 -0.01078 -0.01072 2.49338 D52 0.39334 -0.00535 0.00000 -0.00425 -0.00413 0.38921 D53 2.60979 -0.00287 0.00000 -0.01517 -0.01521 2.59458 D54 0.43637 -0.00116 0.00000 -0.00962 -0.00962 0.42675 D55 -1.67439 -0.00275 0.00000 -0.00309 -0.00303 -1.67742 D56 -0.05372 -0.00733 0.00000 -0.04424 -0.04369 -0.09740 D57 2.00410 -0.01006 0.00000 -0.04081 -0.04020 1.96390 D58 -2.15361 -0.00815 0.00000 -0.04520 -0.04465 -2.19826 Item Value Threshold Converged? Maximum Force 0.055484 0.000450 NO RMS Force 0.006886 0.000300 NO Maximum Displacement 0.101435 0.001800 NO RMS Displacement 0.025329 0.001200 NO Predicted change in Energy=-1.626206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682972 1.278026 -0.121866 2 6 0 0.732047 1.275212 -0.177747 3 1 0 -1.356828 2.102844 -0.344443 4 1 0 1.372201 2.089460 -0.484842 5 6 0 -1.139113 -0.134475 -0.185105 6 8 0 -2.227332 -0.687150 -0.192167 7 6 0 1.145654 -0.174922 -0.270607 8 8 0 2.216227 -0.742081 -0.408745 9 8 0 -0.018743 -0.979544 -0.346629 10 6 0 -1.299293 1.772447 1.841021 11 6 0 -0.621260 2.992293 1.819934 12 6 0 0.769850 2.971372 1.807044 13 6 0 1.429586 1.743279 1.736713 14 6 0 0.806288 0.469787 2.223695 15 6 0 -0.685630 0.576596 2.493482 16 1 0 -2.396850 1.741711 1.736613 17 1 0 -1.167506 3.931411 1.649556 18 1 0 1.338313 3.908014 1.704600 19 1 0 2.527943 1.723506 1.643846 20 1 0 0.806398 -0.198878 1.303177 21 1 0 -0.922392 0.584135 3.586924 22 1 0 -1.171928 -0.322503 1.998835 23 1 0 1.394280 -0.000381 3.043510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416125 0.000000 3 H 1.088094 2.253034 0.000000 4 H 2.239177 1.080326 2.732671 0.000000 5 C 1.485673 2.342758 2.253528 3.367852 0.000000 6 O 2.500381 3.550915 2.926607 4.555421 1.220540 7 C 2.340311 1.510822 3.384684 2.285749 2.286724 8 O 3.545206 2.515079 4.567763 2.955638 3.417237 9 O 2.363967 2.382464 3.360296 3.372331 1.412607 10 C 2.115946 2.906718 2.211046 3.556264 2.786969 11 C 2.590966 2.961509 2.452898 3.178205 3.750338 12 C 2.949374 2.611089 3.147380 2.528505 4.154406 13 C 2.851960 2.090646 3.496370 2.249098 3.717197 14 C 2.893579 2.533998 3.733802 3.206208 3.154684 15 C 2.707777 3.103762 3.291468 3.923499 2.808219 16 H 2.570277 3.697620 2.354327 4.388797 2.965632 17 H 3.226943 3.742023 2.712109 3.794542 4.460742 18 H 3.786609 3.292785 3.836796 2.846391 5.103954 19 H 3.691363 2.597000 4.380484 2.449689 4.499384 20 H 2.535786 2.090838 3.562600 2.958654 2.450335 21 H 3.780731 4.169833 4.236845 4.910239 3.845981 22 H 2.701507 3.303835 3.377491 4.296372 2.192264 23 H 3.996111 3.527349 4.844624 4.100877 4.106095 6 7 8 9 10 6 O 0.000000 7 C 3.412559 0.000000 8 O 4.449173 1.219376 0.000000 9 O 2.233207 1.417398 2.248408 0.000000 10 C 3.323361 3.772132 4.872697 3.741534 0.000000 11 C 4.490692 4.186119 5.192676 4.564264 1.395778 12 C 5.134660 3.789067 4.559766 4.568362 2.391637 13 C 4.795895 2.790957 3.376212 3.721792 2.731027 14 C 4.046942 2.598530 3.222777 3.063952 2.505361 15 C 3.344639 3.399789 4.310755 3.306439 1.494104 16 H 3.106170 4.500194 5.661472 4.171393 1.102940 17 H 5.083924 5.089176 6.125992 5.424195 2.171440 18 H 6.117768 4.539706 5.182697 5.471505 3.396502 19 H 5.638692 3.029832 3.223262 4.213559 3.832624 20 H 3.417306 1.610112 2.283279 2.003037 2.934166 21 H 4.195303 4.442244 5.251205 4.328339 2.145301 22 H 2.459133 3.247050 4.177569 2.694947 2.104743 23 H 4.904827 3.328010 3.625435 3.801110 3.441545 11 12 13 14 15 11 C 0.000000 12 C 1.391327 0.000000 13 C 2.402692 1.395855 0.000000 14 C 2.926423 2.536307 1.499144 0.000000 15 C 2.508665 2.885234 2.531400 1.519873 0.000000 16 H 2.173388 3.397796 3.826436 3.480680 2.204227 17 H 1.099708 2.167908 3.397117 4.025958 3.492735 18 H 2.166050 1.100429 2.166897 3.517658 3.977063 19 H 3.399750 2.162104 1.102453 2.207291 3.516296 20 H 3.533952 3.210250 2.085255 1.137746 2.060178 21 H 3.002025 3.424990 3.209158 2.204497 1.118807 22 H 3.364983 3.828433 3.332272 2.142807 1.135579 23 H 3.809939 3.278731 2.179292 1.113055 2.227434 16 17 18 19 20 16 H 0.000000 17 H 2.512698 0.000000 18 H 4.318025 2.506533 0.000000 19 H 4.925700 4.304790 2.488169 0.000000 20 H 3.770219 4.590813 4.160605 2.602947 0.000000 21 H 2.633944 3.875272 4.438705 4.120501 2.969399 22 H 2.414575 4.268231 4.927998 4.242784 2.100714 23 H 4.372132 4.895390 4.131751 2.493198 1.847639 21 22 23 21 H 0.000000 22 H 1.845613 0.000000 23 H 2.450292 2.789361 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 -0.144064 0.669222 -1.069836 2 6 0 -0.214885 -0.744953 -1.047421 3 1 0 0.392050 1.298261 -1.777536 4 1 0 0.229327 -1.429471 -1.755387 5 6 0 -1.292734 1.190293 -0.284810 6 8 0 -1.709168 2.303065 -0.005451 7 6 0 -1.432718 -1.091307 -0.223100 8 8 0 -1.993126 -2.136551 0.060250 9 8 0 -2.089208 0.107981 0.150723 10 6 0 1.456059 1.303830 0.160654 11 6 0 2.395114 0.568468 -0.564340 12 6 0 2.336622 -0.820041 -0.497914 13 6 0 1.302734 -1.422222 0.221020 14 6 0 0.602792 -0.728880 1.350972 15 6 0 0.888013 0.761799 1.431824 16 1 0 1.395093 2.399089 0.045905 17 1 0 3.050563 1.065786 -1.294010 18 1 0 3.004091 -1.434328 -1.120875 19 1 0 1.203732 -2.520163 0.209785 20 1 0 -0.487317 -0.717264 1.025408 21 1 0 1.564089 1.021585 2.284561 22 1 0 -0.114409 1.279312 1.561714 23 1 0 0.713183 -1.276028 2.313954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575764 0.9175880 0.6832850 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.8960891043 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= 13.929019 Diff= 0.959D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.884562 Diff=-0.130D+02 RMSDP= 0.524D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -0.011406 Diff=-0.896D+00 RMSDP= 0.239D-02. It= 4 PL= 0.471D-02 DiagD=F ESCF= -0.147438 Diff=-0.136D+00 RMSDP= 0.319D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -0.109685 Diff= 0.378D-01 RMSDP= 0.126D-03. It= 6 PL= 0.741D-03 DiagD=F ESCF= -0.110078 Diff=-0.393D-03 RMSDP= 0.124D-03. It= 7 PL= 0.123D-03 DiagD=F ESCF= -0.110315 Diff=-0.237D-03 RMSDP= 0.178D-04. It= 8 PL= 0.570D-04 DiagD=F ESCF= -0.110212 Diff= 0.104D-03 RMSDP= 0.123D-04. It= 9 PL= 0.331D-04 DiagD=F ESCF= -0.110214 Diff=-0.241D-05 RMSDP= 0.183D-04. It= 10 PL= 0.182D-04 DiagD=F ESCF= -0.110218 Diff=-0.383D-05 RMSDP= 0.471D-05. It= 11 PL= 0.111D-04 DiagD=F ESCF= -0.110217 Diff= 0.120D-05 RMSDP= 0.359D-05. 3-point extrapolation. It= 12 PL= 0.857D-05 DiagD=F ESCF= -0.110217 Diff=-0.204D-06 RMSDP= 0.932D-05. It= 13 PL= 0.331D-04 DiagD=F ESCF= -0.110217 Diff=-0.893D-07 RMSDP= 0.412D-05. It= 14 PL= 0.916D-05 DiagD=F ESCF= -0.110217 Diff= 0.180D-06 RMSDP= 0.315D-05. It= 15 PL= 0.709D-05 DiagD=F ESCF= -0.110217 Diff=-0.157D-06 RMSDP= 0.933D-05. It= 16 PL= 0.146D-05 DiagD=F ESCF= -0.110218 Diff=-0.795D-06 RMSDP= 0.270D-06. It= 17 PL= 0.103D-05 DiagD=F ESCF= -0.110217 Diff= 0.573D-06 RMSDP= 0.206D-06. It= 18 PL= 0.594D-06 DiagD=F ESCF= -0.110217 Diff=-0.628D-09 RMSDP= 0.343D-06. It= 19 PL= 0.253D-06 DiagD=F ESCF= -0.110217 Diff=-0.135D-08 RMSDP= 0.749D-07. Energy= -0.004050496078 NIter= 20. Dipole moment= 2.103712 -0.106963 -0.549376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001547810 0.000291125 0.002467748 2 6 -0.007515122 -0.001292479 -0.007797658 3 1 -0.000602633 0.000651686 -0.015325714 4 1 0.004133668 0.002644634 -0.014403019 5 6 0.000855507 -0.000450370 -0.018212062 6 8 -0.000913950 -0.000511813 0.001103054 7 6 -0.001584243 0.011122960 -0.039654145 8 8 0.003216175 -0.003340913 -0.001311988 9 8 -0.002060103 -0.000151376 -0.004126698 10 6 0.002961995 0.000053194 0.008919354 11 6 -0.001258869 0.000295989 0.003455495 12 6 0.003251678 0.001136371 0.004822607 13 6 -0.003151824 -0.002513749 0.010812830 14 6 -0.007706924 0.008269917 0.003229232 15 6 -0.002234915 0.001852826 -0.000769998 16 1 0.000064071 0.000358438 -0.000403550 17 1 -0.000042077 0.000401490 0.002005990 18 1 0.000020035 0.000003911 0.000360087 19 1 -0.000180263 -0.000829669 -0.002228770 20 1 0.013931334 -0.017308184 0.048727571 21 1 0.000718720 -0.000767705 0.000159288 22 1 -0.000832467 -0.001594539 0.015296775 23 1 -0.002617602 0.001678254 0.002873572 ------------------------------------------------------------------- Cartesian Forces: Max 0.048727571 RMS 0.009498235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041555304 RMS 0.005258481 Search for a saddle point. Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.08081 0.00419 0.00770 0.01247 0.01536 Eigenvalues --- 0.01573 0.01837 0.02163 0.02519 0.02605 Eigenvalues --- 0.02923 0.03211 0.03465 0.04019 0.04727 Eigenvalues --- 0.05192 0.05682 0.06294 0.07388 0.07822 Eigenvalues --- 0.08250 0.09496 0.09932 0.10497 0.10560 Eigenvalues --- 0.11275 0.11424 0.11983 0.12542 0.13588 Eigenvalues --- 0.15110 0.16077 0.17681 0.20224 0.22829 Eigenvalues --- 0.24755 0.26939 0.29015 0.32419 0.33117 Eigenvalues --- 0.33418 0.34048 0.35276 0.35871 0.36011 Eigenvalues --- 0.36787 0.37180 0.37872 0.39565 0.41606 Eigenvalues --- 0.42421 0.44400 0.49347 0.51122 0.53053 Eigenvalues --- 0.63738 0.70714 0.76557 0.87355 1.12027 Eigenvalues --- 1.21545 1.27907 2.022041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16921 0.00124 0.00107 0.01616 -0.00098 R6 R7 R8 R9 R10 1 0.28287 0.31439 -0.00545 0.00541 0.08880 R11 R12 R13 R14 R15 1 -0.00194 -0.01509 -0.07576 -0.12441 -0.01279 R16 R17 R18 R19 R20 1 -0.00726 0.15467 0.00114 -0.13015 0.00140 R21 R22 R23 R24 R25 1 -0.03489 -0.00670 0.01954 0.03038 0.00390 R26 R27 A1 A2 A3 1 0.00546 -0.00788 0.03902 0.01684 0.01390 A4 A5 A6 A7 A8 1 0.02601 0.03936 0.02708 0.02150 -0.02236 A9 A10 A11 A12 A13 1 0.00473 0.03108 -0.03203 -0.04502 0.00116 A14 A15 A16 A17 A18 1 -0.04163 0.09970 -0.00527 -0.02203 0.03966 A19 A20 A21 A22 A23 1 0.03687 0.05366 0.01195 -0.05486 0.04799 A24 A25 A26 A27 A28 1 -0.05460 0.01413 -0.04174 0.04946 0.03972 A29 A30 A31 A32 A33 1 0.05756 0.04394 -0.04601 0.01579 -0.04486 A34 A35 A36 A37 A38 1 -0.01187 0.04629 -0.03086 0.04449 -0.05106 A39 A40 A41 D1 D2 1 0.01511 -0.01762 0.19708 -0.00233 -0.25658 D3 D4 D5 D6 D7 1 0.21459 -0.03966 -0.05671 0.01479 0.14978 D8 D9 D10 D11 D12 1 0.22128 0.05325 0.05249 -0.04302 -0.18762 D13 D14 D15 D16 D17 1 -0.18839 -0.28389 0.01814 0.07555 -0.04198 D18 D19 D20 D21 D22 1 -0.04579 -0.04784 -0.05212 -0.03989 -0.01162 D23 D24 D25 D26 D27 1 -0.18756 -0.12369 -0.02216 0.04171 0.18142 D28 D29 D30 D31 D32 1 0.12504 0.11328 0.02254 -0.03384 -0.04560 D33 D34 D35 D36 D37 1 0.01465 0.07124 -0.05618 0.00041 0.16998 D38 D39 D40 D41 D42 1 0.00614 0.11981 -0.04403 -0.16606 -0.10019 D43 D44 D45 D46 D47 1 -0.11112 -0.00576 0.06011 0.04919 0.01235 D48 D49 D50 D51 D52 1 0.05725 0.09930 -0.06793 -0.02304 0.01901 D53 D54 D55 D56 D57 1 -0.04288 0.00202 0.04407 -0.06919 0.01429 D58 1 -0.03423 RFO step: Lambda0=6.180385592D-04 Lambda=-3.13164486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02474710 RMS(Int)= 0.00107070 Iteration 2 RMS(Cart)= 0.00165899 RMS(Int)= 0.00027328 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00027327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67609 0.00026 0.00000 -0.00135 -0.00132 2.67477 R2 2.05620 -0.00004 0.00000 0.00229 0.00244 2.05864 R3 2.80751 0.00071 0.00000 -0.00026 -0.00021 2.80731 R4 2.04152 0.00028 0.00000 0.00597 0.00584 2.04736 R5 2.85504 -0.00223 0.00000 -0.00901 -0.00903 2.84601 R6 4.17827 0.01219 0.00000 0.07035 0.06994 4.24821 R7 4.25018 0.02163 0.00000 0.08519 0.08550 4.33568 R8 2.30649 0.00104 0.00000 -0.00023 -0.00023 2.30625 R9 2.66944 -0.00206 0.00000 0.00123 0.00120 2.67064 R10 4.14278 0.02093 0.00000 0.12373 0.12339 4.26617 R11 2.30429 0.00453 0.00000 -0.00036 -0.00036 2.30393 R12 2.67849 0.00230 0.00000 -0.00411 -0.00419 2.67431 R13 3.04267 0.04156 0.00000 0.16307 0.16350 3.20617 R14 2.63764 -0.00055 0.00000 0.00054 0.00051 2.63815 R15 2.82345 0.00137 0.00000 -0.00157 -0.00177 2.82168 R16 2.08426 -0.00004 0.00000 -0.00035 -0.00035 2.08390 R17 2.62923 -0.00041 0.00000 0.00078 0.00080 2.63003 R18 2.07815 0.00005 0.00000 -0.00010 -0.00010 2.07804 R19 2.63778 -0.00016 0.00000 0.00009 0.00014 2.63792 R20 2.07951 -0.00002 0.00000 -0.00023 -0.00023 2.07928 R21 2.83297 0.00322 0.00000 -0.00386 -0.00376 2.82922 R22 2.08333 0.00002 0.00000 0.00029 0.00029 2.08363 R23 2.87214 0.00035 0.00000 0.00194 0.00201 2.87415 R24 2.15003 0.00435 0.00000 -0.00562 -0.00530 2.14473 R25 2.10337 0.00002 0.00000 0.00095 0.00095 2.10432 R26 2.11424 0.00000 0.00000 0.00066 0.00066 2.11490 R27 2.14593 0.00248 0.00000 -0.00458 -0.00469 2.14125 A1 2.22970 0.00015 0.00000 -0.00719 -0.00748 2.22222 A2 1.87886 0.00118 0.00000 -0.00349 -0.00354 1.87533 A3 2.11982 -0.00142 0.00000 -0.00036 -0.00067 2.11915 A4 2.21657 0.00368 0.00000 0.00203 0.00168 2.21825 A5 1.85238 -0.00055 0.00000 0.00513 0.00510 1.85748 A6 2.14568 -0.00259 0.00000 -0.01665 -0.01667 2.12901 A7 2.35251 0.00062 0.00000 0.00261 0.00259 2.35510 A8 1.90723 -0.00138 0.00000 -0.00148 -0.00144 1.90579 A9 2.02149 0.00072 0.00000 -0.00083 -0.00086 2.02063 A10 2.33749 0.00234 0.00000 0.00306 0.00302 2.34050 A11 1.89998 -0.00016 0.00000 -0.00134 -0.00127 1.89871 A12 1.46713 -0.00268 0.00000 0.01896 0.01940 1.48653 A13 2.03884 -0.00215 0.00000 -0.00010 -0.00025 2.03859 A14 1.86377 -0.00008 0.00000 -0.01780 -0.01861 1.84516 A15 1.44132 0.00291 0.00000 -0.01583 -0.01515 1.42618 A16 1.88159 0.00081 0.00000 0.00182 0.00175 1.88334 A17 2.10200 -0.00060 0.00000 -0.00733 -0.00738 2.09462 A18 2.10172 -0.00020 0.00000 -0.00215 -0.00218 2.09954 A19 2.01280 0.00013 0.00000 0.00347 0.00343 2.01623 A20 2.06315 -0.00059 0.00000 -0.00098 -0.00106 2.06209 A21 2.10294 0.00042 0.00000 0.00087 0.00091 2.10384 A22 2.10371 0.00000 0.00000 0.00017 0.00022 2.10393 A23 2.07860 0.00004 0.00000 -0.00313 -0.00311 2.07549 A24 2.09968 -0.00024 0.00000 0.00098 0.00099 2.10067 A25 2.09441 0.00021 0.00000 0.00159 0.00157 2.09598 A26 2.13472 0.00066 0.00000 -0.00435 -0.00460 2.13012 A27 2.08393 -0.00085 0.00000 -0.00121 -0.00122 2.08270 A28 2.01125 -0.00078 0.00000 0.00087 0.00100 2.01226 A29 1.98896 -0.00277 0.00000 -0.00016 -0.00021 1.98876 A30 1.80944 0.00276 0.00000 0.01020 0.00971 1.81916 A31 1.95892 0.00000 0.00000 -0.00476 -0.00452 1.95440 A32 1.75688 0.00042 0.00000 0.00426 0.00512 1.76200 A33 2.00148 0.00254 0.00000 -0.00587 -0.00632 1.99517 A34 1.92582 -0.00300 0.00000 -0.00075 -0.00095 1.92487 A35 1.96265 0.00147 0.00000 -0.00226 -0.00228 1.96037 A36 1.91185 -0.00213 0.00000 -0.00233 -0.00231 1.90954 A37 1.84170 0.00058 0.00000 0.01157 0.01163 1.85333 A38 1.96241 -0.00008 0.00000 -0.00219 -0.00229 1.96012 A39 1.86231 -0.00138 0.00000 0.00136 0.00147 1.86377 A40 1.91817 0.00168 0.00000 -0.00532 -0.00542 1.91275 A41 2.46881 -0.00514 0.00000 -0.05577 -0.05602 2.41279 D1 -0.03884 0.00200 0.00000 0.00931 0.00919 -0.02966 D2 -2.79526 0.00135 0.00000 0.03848 0.03867 -2.75658 D3 2.75174 0.00146 0.00000 -0.02462 -0.02485 2.72690 D4 -0.00467 0.00082 0.00000 0.00456 0.00464 -0.00003 D5 -3.12070 -0.00057 0.00000 -0.00571 -0.00562 -3.12632 D6 -0.05151 -0.00132 0.00000 -0.00025 -0.00032 -0.05184 D7 -0.30346 -0.00072 0.00000 -0.03866 -0.03883 -0.34229 D8 2.76572 -0.00148 0.00000 -0.03320 -0.03353 2.73219 D9 3.06650 -0.00002 0.00000 0.00825 0.00798 3.07449 D10 0.05910 -0.00014 0.00000 -0.00735 -0.00741 0.05169 D11 -1.33811 -0.00230 0.00000 0.00243 0.00152 -1.33659 D12 0.29055 -0.00234 0.00000 0.03108 0.03091 0.32146 D13 -2.71686 -0.00246 0.00000 0.01548 0.01552 -2.70133 D14 2.16912 -0.00461 0.00000 0.02526 0.02445 2.19357 D15 0.08868 0.00120 0.00000 -0.00434 -0.00429 0.08439 D16 -3.10999 0.00062 0.00000 0.00014 0.00004 -3.10995 D17 -0.09125 -0.00079 0.00000 0.00721 0.00720 -0.08405 D18 -3.12466 -0.00124 0.00000 -0.00567 -0.00547 -3.13014 D19 1.32417 -0.00257 0.00000 0.02201 0.02274 1.34691 D20 -0.53589 -0.00294 0.00000 0.04256 0.04259 -0.49330 D21 1.80634 -0.00134 0.00000 0.04922 0.04903 1.85537 D22 -2.45499 -0.00280 0.00000 0.04478 0.04511 -2.40988 D23 0.52332 0.00329 0.00000 0.02330 0.02316 0.54648 D24 -2.79244 0.00220 0.00000 0.02368 0.02361 -2.76884 D25 -3.02024 0.00138 0.00000 0.00674 0.00672 -3.01352 D26 -0.05282 0.00029 0.00000 0.00712 0.00717 -0.04565 D27 -0.69589 -0.00146 0.00000 -0.01790 -0.01774 -0.71363 D28 1.49965 -0.00212 0.00000 -0.02421 -0.02415 1.47550 D29 -2.71951 -0.00090 0.00000 -0.02526 -0.02528 -2.74479 D30 2.82820 0.00042 0.00000 -0.00106 -0.00096 2.82724 D31 -1.25944 -0.00024 0.00000 -0.00737 -0.00737 -1.26682 D32 0.80459 0.00098 0.00000 -0.00842 -0.00850 0.79609 D33 0.06471 -0.00165 0.00000 -0.00263 -0.00266 0.06205 D34 3.05117 -0.00161 0.00000 -0.00663 -0.00651 3.04466 D35 -2.90264 -0.00059 0.00000 -0.00309 -0.00318 -2.90581 D36 0.08383 -0.00056 0.00000 -0.00709 -0.00702 0.07680 D37 -0.44732 -0.00308 0.00000 -0.02352 -0.02329 -0.47061 D38 3.05570 0.00023 0.00000 -0.00839 -0.00812 3.04757 D39 2.84892 -0.00307 0.00000 -0.01948 -0.01940 2.82952 D40 0.06876 0.00024 0.00000 -0.00435 -0.00424 0.06452 D41 0.23128 0.00500 0.00000 0.02676 0.02659 0.25787 D42 2.12408 0.00588 0.00000 0.03727 0.03787 2.16195 D43 -2.08083 0.00397 0.00000 0.04012 0.04029 -2.04055 D44 3.02535 0.00179 0.00000 0.01187 0.01162 3.03696 D45 -1.36503 0.00267 0.00000 0.02237 0.02290 -1.34213 D46 0.71323 0.00075 0.00000 0.02522 0.02532 0.73855 D47 0.30307 -0.00277 0.00000 -0.00534 -0.00535 0.29771 D48 -1.86476 -0.00102 0.00000 0.00124 0.00126 -1.86350 D49 2.31425 -0.00213 0.00000 0.00821 0.00833 2.32258 D50 -1.62197 -0.00517 0.00000 -0.01936 -0.01931 -1.64128 D51 2.49338 -0.00341 0.00000 -0.01278 -0.01269 2.48069 D52 0.38921 -0.00452 0.00000 -0.00581 -0.00562 0.38359 D53 2.59458 -0.00303 0.00000 -0.01841 -0.01843 2.57616 D54 0.42675 -0.00127 0.00000 -0.01183 -0.01181 0.41494 D55 -1.67742 -0.00238 0.00000 -0.00486 -0.00474 -1.68216 D56 -0.09740 -0.00739 0.00000 -0.04989 -0.04922 -0.14662 D57 1.96390 -0.00929 0.00000 -0.04496 -0.04407 1.91983 D58 -2.19826 -0.00747 0.00000 -0.04975 -0.04899 -2.24725 Item Value Threshold Converged? Maximum Force 0.041555 0.000450 NO RMS Force 0.005258 0.000300 NO Maximum Displacement 0.097856 0.001800 NO RMS Displacement 0.024803 0.001200 NO Predicted change in Energy=-1.229970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683646 1.285087 -0.134014 2 6 0 0.730317 1.283881 -0.198331 3 1 0 -1.355323 2.106811 -0.379732 4 1 0 1.370191 2.093937 -0.527218 5 6 0 -1.133742 -0.129123 -0.199756 6 8 0 -2.217793 -0.689702 -0.197902 7 6 0 1.150535 -0.158388 -0.305284 8 8 0 2.222531 -0.721510 -0.447172 9 8 0 -0.008842 -0.967233 -0.371304 10 6 0 -1.300182 1.765218 1.841535 11 6 0 -0.619977 2.984250 1.826119 12 6 0 0.771480 2.959572 1.811505 13 6 0 1.423984 1.727778 1.737078 14 6 0 0.800963 0.466522 2.249480 15 6 0 -0.692363 0.579249 2.515025 16 1 0 -2.397139 1.738861 1.731743 17 1 0 -1.164005 3.925679 1.661854 18 1 0 1.343190 3.893892 1.707264 19 1 0 2.521572 1.703298 1.634885 20 1 0 0.808846 -0.231949 1.354960 21 1 0 -0.928136 0.611209 3.608598 22 1 0 -1.177464 -0.332173 2.048231 23 1 0 1.383943 0.024994 3.089238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415426 0.000000 3 H 1.089385 2.249448 0.000000 4 H 2.242118 1.083418 2.729533 0.000000 5 C 1.485563 2.339081 2.254084 3.364359 0.000000 6 O 2.501495 3.547729 2.932132 4.553100 1.220417 7 C 2.340335 1.506042 3.378756 2.273867 2.286900 8 O 3.545471 2.512015 4.561249 2.942725 3.417119 9 O 2.363178 2.375666 3.356014 3.361071 1.413243 10 C 2.124486 2.918162 2.248056 3.584682 2.789821 11 C 2.594866 2.968661 2.485239 3.208056 3.749829 12 C 2.950650 2.617073 3.170490 2.564645 4.149105 13 C 2.852904 2.103337 3.514129 2.294341 3.706935 14 C 2.924919 2.581636 3.775298 3.268417 3.177519 15 C 2.741476 3.143697 3.339548 3.975381 2.840184 16 H 2.573523 3.703131 2.383085 4.407013 2.969213 17 H 3.229336 3.745376 2.740977 3.816997 4.461830 18 H 3.782094 3.289235 3.851128 2.869404 5.094759 19 H 3.684742 2.597150 4.387690 2.480518 4.481629 20 H 2.597301 2.171778 3.628027 3.044248 2.490253 21 H 3.810647 4.206622 4.280899 4.958404 3.885090 22 H 2.760720 3.361295 3.446053 4.359988 2.257562 23 H 4.031391 3.580522 4.885826 4.166470 4.144873 6 7 8 9 10 6 O 0.000000 7 C 3.411664 0.000000 8 O 4.447429 1.219186 0.000000 9 O 2.233060 1.415182 2.246144 0.000000 10 C 3.320835 3.783531 4.881753 3.745732 0.000000 11 C 4.488607 4.189721 5.194263 4.562496 1.396050 12 C 5.127442 3.787631 4.556044 4.559972 2.391477 13 C 4.780261 2.793499 3.377520 3.709629 2.726425 14 C 4.054555 2.653211 3.271729 3.095149 2.503565 15 C 3.361123 3.448844 4.354676 3.345102 1.493169 16 H 3.107026 4.509437 5.669432 4.177286 1.102753 17 H 5.086344 5.089826 6.124785 5.422980 2.172192 18 H 6.108976 4.528625 5.168827 5.457011 3.396572 19 H 5.616684 3.018257 3.209997 4.190409 3.827838 20 H 3.432413 1.696635 2.342190 2.046764 2.945069 21 H 4.224338 4.497958 5.305857 4.379065 2.143051 22 H 2.501044 3.314937 4.235397 2.761001 2.111122 23 H 4.928345 3.407475 3.710350 3.860015 3.433609 11 12 13 14 15 11 C 0.000000 12 C 1.391752 0.000000 13 C 2.400922 1.395929 0.000000 14 C 2.921858 2.531400 1.497157 0.000000 15 C 2.502770 2.881616 2.530464 1.520935 0.000000 16 H 2.172143 3.396563 3.821143 3.480625 2.205559 17 H 1.099654 2.168377 3.396191 4.021463 3.485532 18 H 2.166934 1.100306 2.167825 3.512104 3.972759 19 H 3.398049 2.161537 1.102607 2.206318 3.516748 20 H 3.550699 3.224226 2.089244 1.134940 2.063353 21 H 2.983876 3.410725 3.206522 2.204069 1.119157 22 H 3.370280 3.832754 3.332829 2.143032 1.133098 23 H 3.790562 3.258752 2.174722 1.113556 2.224403 16 17 18 19 20 16 H 0.000000 17 H 2.511508 0.000000 18 H 4.316807 2.507809 0.000000 19 H 4.919794 4.303857 2.488479 0.000000 20 H 3.782116 4.612179 4.175189 2.599417 0.000000 21 H 2.636694 3.851124 4.421539 4.121734 2.967644 22 H 2.424244 4.275368 4.932503 4.242271 2.106205 23 H 4.367690 4.872865 4.108514 2.495205 1.845123 21 22 23 21 H 0.000000 22 H 1.840348 0.000000 23 H 2.441126 2.787844 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 -0.154093 0.662328 -1.081532 2 6 0 -0.244553 -0.749891 -1.051825 3 1 0 0.360192 1.275862 -1.820347 4 1 0 0.162961 -1.446158 -1.774971 5 6 0 -1.286383 1.198107 -0.282934 6 8 0 -1.686126 2.314758 0.004667 7 6 0 -1.454918 -1.081686 -0.219304 8 8 0 -2.021515 -2.119396 0.078255 9 8 0 -2.088554 0.124087 0.164567 10 6 0 1.470474 1.291524 0.134335 11 6 0 2.391477 0.536499 -0.594119 12 6 0 2.314300 -0.850695 -0.512208 13 6 0 1.280783 -1.426662 0.228550 14 6 0 0.633401 -0.715012 1.375689 15 6 0 0.938943 0.773921 1.430143 16 1 0 1.420100 2.385278 0.003080 17 1 0 3.045599 1.017014 -1.336054 18 1 0 2.961025 -1.481697 -1.140107 19 1 0 1.159666 -2.522592 0.225238 20 1 0 -0.469332 -0.699243 1.107696 21 1 0 1.651465 1.031504 2.253840 22 1 0 -0.047569 1.304376 1.601378 23 1 0 0.788862 -1.250526 2.339569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511378 0.9115132 0.6825121 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.8862333648 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= 13.564069 Diff= 0.923D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 0.541080 Diff=-0.130D+02 RMSDP= 0.523D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= -0.353858 Diff=-0.895D+00 RMSDP= 0.239D-02. It= 4 PL= 0.459D-02 DiagD=F ESCF= -0.489701 Diff=-0.136D+00 RMSDP= 0.310D-03. It= 5 PL= 0.171D-02 DiagD=F ESCF= -0.451849 Diff= 0.379D-01 RMSDP= 0.121D-03. It= 6 PL= 0.717D-03 DiagD=F ESCF= -0.452220 Diff=-0.371D-03 RMSDP= 0.113D-03. It= 7 PL= 0.118D-03 DiagD=F ESCF= -0.452430 Diff=-0.210D-03 RMSDP= 0.117D-04. It= 8 PL= 0.586D-04 DiagD=F ESCF= -0.452334 Diff= 0.960D-04 RMSDP= 0.684D-05. It= 9 PL= 0.274D-04 DiagD=F ESCF= -0.452335 Diff=-0.796D-06 RMSDP= 0.905D-05. It= 10 PL= 0.126D-04 DiagD=F ESCF= -0.452336 Diff=-0.998D-06 RMSDP= 0.238D-05. It= 11 PL= 0.629D-05 DiagD=F ESCF= -0.452336 Diff= 0.298D-06 RMSDP= 0.178D-05. It= 12 PL= 0.451D-05 DiagD=F ESCF= -0.452336 Diff=-0.505D-07 RMSDP= 0.407D-05. It= 13 PL= 0.105D-05 DiagD=F ESCF= -0.452336 Diff=-0.163D-06 RMSDP= 0.387D-06. It= 14 PL= 0.827D-06 DiagD=F ESCF= -0.452336 Diff= 0.978D-07 RMSDP= 0.296D-06. 3-point extrapolation. It= 15 PL= 0.545D-06 DiagD=F ESCF= -0.452336 Diff=-0.130D-08 RMSDP= 0.624D-06. It= 16 PL= 0.186D-05 DiagD=F ESCF= -0.452336 Diff=-0.101D-08 RMSDP= 0.357D-06. It= 17 PL= 0.590D-06 DiagD=F ESCF= -0.452336 Diff= 0.187D-08 RMSDP= 0.273D-06. It= 18 PL= 0.459D-06 DiagD=F ESCF= -0.452336 Diff=-0.116D-08 RMSDP= 0.914D-06. It= 19 PL= 0.891D-07 DiagD=F ESCF= -0.452336 Diff=-0.743D-08 RMSDP= 0.208D-07. Energy= -0.016623363035 NIter= 20. Dipole moment= 2.096379 -0.126389 -0.582167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254550 0.000353155 0.003354586 2 6 -0.003813797 -0.000876672 -0.002955432 3 1 -0.000254511 0.000047625 -0.012304075 4 1 0.002423480 0.002073910 -0.010824312 5 6 0.001217937 -0.000766511 -0.015644346 6 8 -0.000672067 -0.000327093 0.001271584 7 6 -0.002948952 0.010380520 -0.032231850 8 8 0.002551813 -0.002871485 -0.000387661 9 8 -0.001699227 -0.000142511 -0.001928092 10 6 0.002342359 0.000529393 0.007257369 11 6 -0.000459544 0.000817672 0.002471136 12 6 0.002185800 0.001375821 0.003673551 13 6 -0.001959098 -0.001725123 0.008710420 14 6 -0.008090221 0.006265516 -0.001451801 15 6 -0.001197799 0.001409757 -0.001679916 16 1 0.000072531 0.000024668 -0.000689287 17 1 -0.000022672 0.000359036 0.001734447 18 1 -0.000014222 0.000006300 0.000351058 19 1 -0.000224478 -0.000942361 -0.002298426 20 1 0.013394072 -0.015687048 0.038353007 21 1 0.000698861 -0.000547264 0.000224437 22 1 -0.001396216 -0.001340356 0.012397504 23 1 -0.002388598 0.001583050 0.002596096 ------------------------------------------------------------------- Cartesian Forces: Max 0.038353007 RMS 0.007709514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030982478 RMS 0.004051572 Search for a saddle point. Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.08058 0.00434 0.00822 0.01250 0.01535 Eigenvalues --- 0.01573 0.01861 0.02155 0.02507 0.02557 Eigenvalues --- 0.02906 0.03204 0.03461 0.04011 0.04572 Eigenvalues --- 0.05179 0.05599 0.06275 0.07327 0.07820 Eigenvalues --- 0.08161 0.09240 0.09887 0.10434 0.10477 Eigenvalues --- 0.11244 0.11417 0.11875 0.12500 0.13540 Eigenvalues --- 0.15081 0.16073 0.17587 0.20192 0.22815 Eigenvalues --- 0.24711 0.26912 0.29002 0.32417 0.33107 Eigenvalues --- 0.33408 0.33991 0.35267 0.35868 0.35984 Eigenvalues --- 0.36780 0.37178 0.37827 0.39499 0.41558 Eigenvalues --- 0.42411 0.44398 0.49273 0.50991 0.52965 Eigenvalues --- 0.63676 0.70552 0.76490 0.87326 1.11904 Eigenvalues --- 1.21541 1.27866 2.014311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16985 0.00093 0.00032 0.01604 -0.00135 R6 R7 R8 R9 R10 1 0.28545 0.31357 -0.00553 0.00581 0.09053 R11 R12 R13 R14 R15 1 -0.00203 -0.01392 -0.08067 -0.12459 -0.01233 R16 R17 R18 R19 R20 1 -0.00729 0.15475 0.00115 -0.13028 0.00137 R21 R22 R23 R24 R25 1 -0.03518 -0.00664 0.01950 0.02923 0.00389 R26 R27 A1 A2 A3 1 0.00549 -0.00836 0.04199 0.01745 0.01788 A4 A5 A6 A7 A8 1 0.02955 0.04043 0.02928 0.02213 -0.02337 A9 A10 A11 A12 A13 1 0.00490 0.03166 -0.03328 -0.04624 0.00181 A14 A15 A16 A17 A18 1 -0.03865 0.09756 -0.00426 -0.02035 0.03982 A19 A20 A21 A22 A23 1 0.03762 0.05470 0.01153 -0.05546 0.04850 A24 A25 A26 A27 A28 1 -0.05488 0.01402 -0.03953 0.04959 0.03989 A29 A30 A31 A32 A33 1 0.05839 0.04517 -0.04726 0.01104 -0.04413 A34 A35 A36 A37 A38 1 -0.00979 0.04709 -0.03124 0.04416 -0.05096 A39 A40 A41 D1 D2 1 0.01345 -0.01709 0.19609 -0.00092 -0.25684 D3 D4 D5 D6 D7 1 0.21573 -0.04019 -0.05770 0.01529 0.14991 D8 D9 D10 D11 D12 1 0.22291 0.05399 0.05288 -0.03942 -0.18568 D13 D14 D15 D16 D17 1 -0.18679 -0.27909 0.01780 0.07617 -0.04219 D18 D19 D20 D21 D22 1 -0.04593 -0.04985 -0.04969 -0.03696 -0.01041 D23 D24 D25 D26 D27 1 -0.18721 -0.12315 -0.02224 0.04182 0.18054 D28 D29 D30 D31 D32 1 0.12476 0.11292 0.02176 -0.03402 -0.04585 D33 D34 D35 D36 D37 1 0.01516 0.07116 -0.05584 0.00017 0.16925 D38 D39 D40 D41 D42 1 0.00465 0.11985 -0.04475 -0.16594 -0.10315 D43 D44 D45 D46 D47 1 -0.11196 -0.00467 0.05812 0.04931 0.01254 D48 D49 D50 D51 D52 1 0.05698 0.09919 -0.06796 -0.02352 0.01869 D53 D54 D55 D56 D57 1 -0.04265 0.00178 0.04400 -0.07354 0.01068 D58 1 -0.03874 RFO step: Lambda0=1.743775436D-04 Lambda=-2.37497049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02373700 RMS(Int)= 0.00102095 Iteration 2 RMS(Cart)= 0.00153287 RMS(Int)= 0.00028500 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00028500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67477 0.00101 0.00000 -0.00241 -0.00240 2.67237 R2 2.05864 -0.00010 0.00000 0.00234 0.00248 2.06112 R3 2.80731 0.00048 0.00000 -0.00034 -0.00031 2.80700 R4 2.04736 0.00011 0.00000 0.00554 0.00540 2.05276 R5 2.84601 -0.00153 0.00000 -0.00721 -0.00724 2.83877 R6 4.24821 0.00871 0.00000 0.06823 0.06785 4.31606 R7 4.33568 0.01521 0.00000 0.08279 0.08313 4.41881 R8 2.30625 0.00075 0.00000 -0.00021 -0.00021 2.30605 R9 2.67064 -0.00242 0.00000 0.00059 0.00056 2.67120 R10 4.26617 0.01601 0.00000 0.12340 0.12300 4.38917 R11 2.30393 0.00362 0.00000 -0.00012 -0.00012 2.30381 R12 2.67431 0.00167 0.00000 -0.00384 -0.00390 2.67041 R13 3.20617 0.03098 0.00000 0.15848 0.15893 3.36510 R14 2.63815 0.00006 0.00000 -0.00095 -0.00099 2.63717 R15 2.82168 0.00131 0.00000 -0.00132 -0.00149 2.82019 R16 2.08390 0.00000 0.00000 -0.00046 -0.00046 2.08344 R17 2.63003 -0.00090 0.00000 0.00221 0.00221 2.63224 R18 2.07804 0.00006 0.00000 -0.00007 -0.00007 2.07797 R19 2.63792 0.00029 0.00000 -0.00131 -0.00127 2.63666 R20 2.07928 -0.00004 0.00000 -0.00022 -0.00022 2.07905 R21 2.82922 0.00268 0.00000 -0.00367 -0.00354 2.82568 R22 2.08363 0.00001 0.00000 0.00010 0.00010 2.08372 R23 2.87415 0.00039 0.00000 0.00102 0.00111 2.87526 R24 2.14473 0.00315 0.00000 -0.00360 -0.00328 2.14145 R25 2.10432 0.00008 0.00000 0.00177 0.00177 2.10608 R26 2.11490 0.00006 0.00000 0.00147 0.00147 2.11637 R27 2.14125 0.00185 0.00000 -0.00485 -0.00498 2.13627 A1 2.22222 -0.00004 0.00000 -0.00749 -0.00773 2.21449 A2 1.87533 0.00116 0.00000 -0.00241 -0.00244 1.87288 A3 2.11915 -0.00137 0.00000 -0.00062 -0.00086 2.11829 A4 2.21825 0.00245 0.00000 -0.00139 -0.00169 2.21655 A5 1.85748 -0.00111 0.00000 0.00396 0.00391 1.86139 A6 2.12901 -0.00126 0.00000 -0.01206 -0.01208 2.11694 A7 2.35510 0.00041 0.00000 0.00246 0.00243 2.35753 A8 1.90579 -0.00108 0.00000 -0.00126 -0.00124 1.90455 A9 2.02063 0.00066 0.00000 -0.00068 -0.00071 2.01991 A10 2.34050 0.00223 0.00000 0.00386 0.00380 2.34430 A11 1.89871 0.00014 0.00000 -0.00076 -0.00072 1.89800 A12 1.48653 -0.00203 0.00000 0.01543 0.01577 1.50231 A13 2.03859 -0.00229 0.00000 -0.00110 -0.00128 2.03731 A14 1.84516 -0.00043 0.00000 -0.02035 -0.02113 1.82403 A15 1.42618 0.00208 0.00000 -0.01408 -0.01328 1.41290 A16 1.88334 0.00088 0.00000 0.00146 0.00139 1.88473 A17 2.09462 -0.00028 0.00000 -0.00654 -0.00652 2.08810 A18 2.09954 -0.00021 0.00000 -0.00075 -0.00078 2.09876 A19 2.01623 -0.00001 0.00000 0.00387 0.00385 2.02008 A20 2.06209 -0.00059 0.00000 0.00031 0.00028 2.06236 A21 2.10384 0.00043 0.00000 0.00102 0.00104 2.10488 A22 2.10393 0.00007 0.00000 -0.00065 -0.00062 2.10330 A23 2.07549 0.00007 0.00000 -0.00207 -0.00201 2.07348 A24 2.10067 -0.00021 0.00000 -0.00004 -0.00004 2.10062 A25 2.09598 0.00018 0.00000 0.00178 0.00174 2.09772 A26 2.13012 0.00086 0.00000 -0.00464 -0.00480 2.12532 A27 2.08270 -0.00081 0.00000 0.00049 0.00047 2.08317 A28 2.01226 -0.00078 0.00000 0.00171 0.00184 2.01409 A29 1.98876 -0.00249 0.00000 0.00091 0.00088 1.98964 A30 1.81916 0.00239 0.00000 0.01239 0.01178 1.83094 A31 1.95440 -0.00030 0.00000 -0.00718 -0.00695 1.94745 A32 1.76200 0.00195 0.00000 0.01102 0.01187 1.77387 A33 1.99517 0.00184 0.00000 -0.00931 -0.00982 1.98535 A34 1.92487 -0.00325 0.00000 -0.00385 -0.00397 1.92089 A35 1.96037 0.00119 0.00000 -0.00101 -0.00098 1.95939 A36 1.90954 -0.00189 0.00000 -0.00461 -0.00462 1.90492 A37 1.85333 0.00055 0.00000 0.01493 0.01496 1.86829 A38 1.96012 -0.00020 0.00000 -0.00471 -0.00483 1.95530 A39 1.86377 -0.00054 0.00000 0.00444 0.00449 1.86826 A40 1.91275 0.00101 0.00000 -0.00794 -0.00804 1.90471 A41 2.41279 -0.00503 0.00000 -0.05247 -0.05278 2.36001 D1 -0.02966 0.00165 0.00000 0.00914 0.00908 -0.02058 D2 -2.75658 0.00194 0.00000 0.03564 0.03580 -2.72078 D3 2.72690 0.00067 0.00000 -0.01986 -0.02003 2.70687 D4 -0.00003 0.00097 0.00000 0.00665 0.00669 0.00666 D5 -3.12632 -0.00063 0.00000 -0.00979 -0.00971 -3.13603 D6 -0.05184 -0.00096 0.00000 0.00065 0.00062 -0.05122 D7 -0.34229 -0.00123 0.00000 -0.03851 -0.03868 -0.38097 D8 2.73219 -0.00156 0.00000 -0.02807 -0.02835 2.70384 D9 3.07449 -0.00005 0.00000 0.01014 0.00989 3.08437 D10 0.05169 -0.00074 0.00000 -0.01178 -0.01182 0.03987 D11 -1.33659 -0.00220 0.00000 -0.00245 -0.00346 -1.34004 D12 0.32146 -0.00086 0.00000 0.03214 0.03203 0.35348 D13 -2.70133 -0.00154 0.00000 0.01021 0.01032 -2.69102 D14 2.19357 -0.00300 0.00000 0.01955 0.01868 2.21225 D15 0.08439 0.00048 0.00000 -0.00806 -0.00805 0.07634 D16 -3.10995 0.00023 0.00000 0.00029 0.00019 -3.10976 D17 -0.08405 0.00003 0.00000 0.01218 0.01219 -0.07185 D18 -3.13014 -0.00083 0.00000 -0.00582 -0.00557 -3.13571 D19 1.34691 -0.00142 0.00000 0.02378 0.02447 1.37138 D20 -0.49330 -0.00316 0.00000 0.04739 0.04742 -0.44588 D21 1.85537 -0.00152 0.00000 0.05303 0.05283 1.90820 D22 -2.40988 -0.00338 0.00000 0.04902 0.04934 -2.36054 D23 0.54648 0.00225 0.00000 0.01446 0.01433 0.56081 D24 -2.76884 0.00166 0.00000 0.01882 0.01877 -2.75007 D25 -3.01352 0.00087 0.00000 0.00599 0.00595 -3.00757 D26 -0.04565 0.00027 0.00000 0.01035 0.01039 -0.03526 D27 -0.71363 -0.00103 0.00000 -0.01078 -0.01063 -0.72426 D28 1.47550 -0.00186 0.00000 -0.02111 -0.02104 1.45446 D29 -2.74479 -0.00133 0.00000 -0.02458 -0.02464 -2.76943 D30 2.82724 0.00034 0.00000 -0.00178 -0.00168 2.82556 D31 -1.26682 -0.00049 0.00000 -0.01211 -0.01209 -1.27891 D32 0.79609 0.00003 0.00000 -0.01558 -0.01570 0.78038 D33 0.06205 -0.00129 0.00000 -0.00057 -0.00059 0.06146 D34 3.04466 -0.00102 0.00000 -0.00282 -0.00268 3.04198 D35 -2.90581 -0.00074 0.00000 -0.00511 -0.00519 -2.91101 D36 0.07680 -0.00046 0.00000 -0.00735 -0.00729 0.06951 D37 -0.47061 -0.00203 0.00000 -0.01720 -0.01697 -0.48758 D38 3.04757 0.00040 0.00000 -0.00998 -0.00972 3.03786 D39 2.82952 -0.00227 0.00000 -0.01479 -0.01472 2.81480 D40 0.06452 0.00016 0.00000 -0.00758 -0.00746 0.05706 D41 0.25787 0.00336 0.00000 0.01936 0.01917 0.27704 D42 2.16195 0.00593 0.00000 0.03958 0.04020 2.20215 D43 -2.04055 0.00333 0.00000 0.03876 0.03892 -2.00162 D44 3.03696 0.00099 0.00000 0.01224 0.01198 3.04894 D45 -1.34213 0.00355 0.00000 0.03246 0.03300 -1.30913 D46 0.73855 0.00096 0.00000 0.03164 0.03173 0.77028 D47 0.29771 -0.00194 0.00000 -0.00433 -0.00435 0.29336 D48 -1.86350 -0.00019 0.00000 0.00618 0.00617 -1.85733 D49 2.32258 -0.00097 0.00000 0.01583 0.01597 2.33855 D50 -1.64128 -0.00484 0.00000 -0.02510 -0.02502 -1.66630 D51 2.48069 -0.00309 0.00000 -0.01459 -0.01449 2.46620 D52 0.38359 -0.00386 0.00000 -0.00494 -0.00470 0.37890 D53 2.57616 -0.00302 0.00000 -0.02301 -0.02299 2.55317 D54 0.41494 -0.00127 0.00000 -0.01250 -0.01247 0.40247 D55 -1.68216 -0.00205 0.00000 -0.00285 -0.00267 -1.68483 D56 -0.14662 -0.00740 0.00000 -0.05743 -0.05677 -0.20340 D57 1.91983 -0.00850 0.00000 -0.04768 -0.04664 1.87319 D58 -2.24725 -0.00677 0.00000 -0.05413 -0.05330 -2.30055 Item Value Threshold Converged? Maximum Force 0.030982 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.091805 0.001800 NO RMS Displacement 0.023678 0.001200 NO Predicted change in Energy=-9.460481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684707 1.289685 -0.147020 2 6 0 0.727661 1.292042 -0.218092 3 1 0 -1.354884 2.108017 -0.413134 4 1 0 1.363405 2.101671 -0.564971 5 6 0 -1.128263 -0.126305 -0.215193 6 8 0 -2.207781 -0.695177 -0.201942 7 6 0 1.154839 -0.142899 -0.341009 8 8 0 2.228251 -0.702699 -0.484768 9 8 0 0.001188 -0.957267 -0.393887 10 6 0 -1.302187 1.760818 1.843664 11 6 0 -0.618124 2.977126 1.831345 12 6 0 0.774419 2.948148 1.816888 13 6 0 1.420327 1.713774 1.740260 14 6 0 0.794832 0.463581 2.270967 15 6 0 -0.699399 0.581987 2.532288 16 1 0 -2.398391 1.738904 1.727969 17 1 0 -1.158528 3.921697 1.673526 18 1 0 1.348908 3.880607 1.712503 19 1 0 2.516916 1.683471 1.628761 20 1 0 0.818085 -0.264989 1.403328 21 1 0 -0.931382 0.637607 3.626521 22 1 0 -1.186067 -0.340762 2.096812 23 1 0 1.369823 0.051122 3.131986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414158 0.000000 3 H 1.090698 2.245184 0.000000 4 H 2.242492 1.086275 2.722534 0.000000 5 C 1.485402 2.335845 2.254492 3.360749 0.000000 6 O 2.502488 3.544873 2.937675 4.550551 1.220307 7 C 2.339628 1.502213 3.372022 2.265337 2.286626 8 O 3.545278 2.510354 4.554571 2.935793 3.416297 9 O 2.362242 2.370244 3.351905 3.352910 1.413537 10 C 2.136837 2.931020 2.283958 3.608751 2.798282 11 C 2.601118 2.975036 2.517112 3.230357 3.752312 12 C 2.955754 2.624122 3.195740 2.595512 4.147507 13 C 2.858819 2.119620 3.534732 2.338332 3.702027 14 C 2.952650 2.624172 3.811804 3.324027 3.198008 15 C 2.771235 3.178879 3.381411 4.019654 2.869539 16 H 2.579552 3.709318 2.410285 4.420439 2.977937 17 H 3.235178 3.748468 2.771667 3.831907 4.467045 18 H 3.782366 3.288436 3.869224 2.889933 5.089964 19 H 3.682235 2.601061 4.397773 2.513551 4.467974 20 H 2.660634 2.249784 3.694927 3.126125 2.535175 21 H 3.837403 4.238132 4.319754 4.997813 3.921873 22 H 2.818599 3.418653 3.510676 4.421581 2.322649 23 H 4.062882 3.629777 4.921659 4.227563 4.180374 6 7 8 9 10 6 O 0.000000 7 C 3.410508 0.000000 8 O 4.445045 1.219121 0.000000 9 O 2.232728 1.413118 2.243407 0.000000 10 C 3.322126 3.799199 4.894334 3.754119 0.000000 11 C 4.488550 4.194887 5.196859 4.562308 1.395528 12 C 5.122793 3.788906 4.554112 4.553864 2.392230 13 C 4.768476 2.801678 3.382726 3.701756 2.724883 14 C 4.058779 2.705520 3.317978 3.122519 2.502579 15 C 3.373778 3.495639 4.395928 3.379737 1.492380 16 H 3.112176 4.521868 5.680092 4.186835 1.102510 17 H 5.092527 5.092245 6.124830 5.424336 2.172321 18 H 6.103518 4.521413 5.158289 5.445939 3.396912 19 H 5.597517 3.011789 3.200648 4.170550 3.825926 20 H 3.452219 1.780736 2.396887 2.092021 2.965357 21 H 4.250016 4.550032 5.355595 4.424589 2.139551 22 H 2.540428 3.385552 4.295710 2.827230 2.119955 23 H 4.946846 3.485047 3.792896 3.914306 3.423809 11 12 13 14 15 11 C 0.000000 12 C 1.392920 0.000000 13 C 2.399924 1.395259 0.000000 14 C 2.916783 2.525803 1.495285 0.000000 15 C 2.496922 2.877961 2.530117 1.521524 0.000000 16 H 2.170998 3.396602 3.818820 3.481087 2.207251 17 H 1.099617 2.169017 3.395566 4.016356 3.478784 18 H 2.167859 1.100188 2.168188 3.506416 3.968439 19 H 3.397507 2.161271 1.102659 2.205931 3.517714 20 H 3.571723 3.239937 2.095644 1.133204 2.072360 21 H 2.965491 3.394574 3.201038 2.201732 1.119935 22 H 3.376599 3.839114 3.337895 2.145055 1.130465 23 H 3.768966 3.236781 2.168840 1.114492 2.218814 16 17 18 19 20 16 H 0.000000 17 H 2.510937 0.000000 18 H 4.316176 2.508075 0.000000 19 H 4.916620 4.303550 2.489711 0.000000 20 H 3.803511 4.637709 4.190863 2.594869 0.000000 21 H 2.639976 3.827666 4.402299 4.120149 2.969494 22 H 2.435320 4.283513 4.939003 4.246019 2.122095 23 H 4.361113 4.847785 4.084156 2.498014 1.841901 21 22 23 21 H 0.000000 22 H 1.833598 0.000000 23 H 2.425711 2.785271 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 -0.166057 0.655647 -1.092713 2 6 0 -0.272269 -0.754021 -1.055335 3 1 0 0.327142 1.254842 -1.859096 4 1 0 0.104782 -1.457765 -1.791928 5 6 0 -1.282983 1.204639 -0.281847 6 8 0 -1.665753 2.324568 0.015468 7 6 0 -1.477356 -1.072788 -0.217006 8 8 0 -2.048644 -2.103220 0.096199 9 8 0 -2.088314 0.138304 0.179085 10 6 0 1.486907 1.281191 0.108318 11 6 0 2.387889 0.505890 -0.622873 12 6 0 2.294242 -0.880305 -0.523274 13 6 0 1.263624 -1.431388 0.238881 14 6 0 0.662389 -0.699861 1.396146 15 6 0 0.986080 0.786567 1.424266 16 1 0 1.445551 2.372879 -0.040132 17 1 0 3.041420 0.968570 -1.376518 18 1 0 2.922562 -1.526778 -1.153909 19 1 0 1.120654 -2.524724 0.244624 20 1 0 -0.451153 -0.687348 1.186335 21 1 0 1.732847 1.038899 2.219830 22 1 0 0.019207 1.332250 1.637193 23 1 0 0.863890 -1.221473 2.360205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456799 0.9049475 0.6810857 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.8747195472 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= 13.278080 Diff= 0.894D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 0.276901 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= -0.616723 Diff=-0.894D+00 RMSDP= 0.239D-02. It= 4 PL= 0.443D-02 DiagD=F ESCF= -0.752495 Diff=-0.136D+00 RMSDP= 0.312D-03. It= 5 PL= 0.169D-02 DiagD=F ESCF= -0.714679 Diff= 0.378D-01 RMSDP= 0.128D-03. It= 6 PL= 0.695D-03 DiagD=F ESCF= -0.715078 Diff=-0.399D-03 RMSDP= 0.131D-03. It= 7 PL= 0.116D-03 DiagD=F ESCF= -0.715338 Diff=-0.259D-03 RMSDP= 0.220D-04. It= 8 PL= 0.502D-04 DiagD=F ESCF= -0.715228 Diff= 0.109D-03 RMSDP= 0.160D-04. It= 9 PL= 0.315D-04 DiagD=F ESCF= -0.715232 Diff=-0.406D-05 RMSDP= 0.258D-04. It= 10 PL= 0.154D-04 DiagD=F ESCF= -0.715240 Diff=-0.738D-05 RMSDP= 0.583D-05. It= 11 PL= 0.115D-04 DiagD=F ESCF= -0.715237 Diff= 0.271D-05 RMSDP= 0.444D-05. 3-point extrapolation. It= 12 PL= 0.835D-05 DiagD=F ESCF= -0.715237 Diff=-0.311D-06 RMSDP= 0.120D-04. It= 13 PL= 0.329D-04 DiagD=F ESCF= -0.715237 Diff=-0.126D-06 RMSDP= 0.507D-05. It= 14 PL= 0.865D-05 DiagD=F ESCF= -0.715237 Diff= 0.255D-06 RMSDP= 0.387D-05. It= 15 PL= 0.682D-05 DiagD=F ESCF= -0.715237 Diff=-0.235D-06 RMSDP= 0.124D-04. It= 16 PL= 0.145D-05 DiagD=F ESCF= -0.715239 Diff=-0.137D-05 RMSDP= 0.125D-06. It= 17 PL= 0.840D-06 DiagD=F ESCF= -0.715238 Diff= 0.104D-05 RMSDP= 0.895D-07. It= 18 PL= 0.598D-06 DiagD=F ESCF= -0.715238 Diff=-0.226D-09 RMSDP= 0.986D-07. Energy= -0.026285013764 NIter= 19. Dipole moment= 2.086518 -0.142841 -0.615077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037976 0.000577872 0.002537484 2 6 -0.002007656 -0.000654818 -0.001269518 3 1 -0.000028968 -0.000510298 -0.009204466 4 1 0.001234976 0.001453229 -0.007324976 5 6 0.001358760 -0.001120019 -0.012553414 6 8 -0.000558560 -0.000143364 0.001158663 7 6 -0.003422126 0.009388718 -0.025482388 8 8 0.002161257 -0.002333565 -0.000064075 9 8 -0.001654450 -0.000350202 -0.000674270 10 6 0.001934155 0.001303938 0.006427547 11 6 -0.000467202 0.000802102 0.001851001 12 6 0.001899526 0.001038587 0.002592837 13 6 -0.001237205 -0.000400388 0.007576146 14 6 -0.007720126 0.004091951 -0.004285987 15 6 -0.000349037 0.001260241 -0.002061939 16 1 0.000109999 -0.000272186 -0.000908203 17 1 0.000007459 0.000302112 0.001315527 18 1 -0.000040560 0.000018744 0.000251452 19 1 -0.000303222 -0.001036728 -0.002321096 20 1 0.012209449 -0.013417671 0.030549820 21 1 0.000668669 -0.000338086 0.000249958 22 1 -0.001754021 -0.001075752 0.009414861 23 1 -0.002079095 0.001415585 0.002225037 ------------------------------------------------------------------- Cartesian Forces: Max 0.030549820 RMS 0.006230908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023396356 RMS 0.003210625 Search for a saddle point. Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.08011 0.00443 0.00846 0.01254 0.01538 Eigenvalues --- 0.01568 0.01905 0.02137 0.02456 0.02551 Eigenvalues --- 0.02914 0.03186 0.03451 0.04005 0.04407 Eigenvalues --- 0.05163 0.05541 0.06261 0.07265 0.07819 Eigenvalues --- 0.08084 0.09049 0.09850 0.10397 0.10423 Eigenvalues --- 0.11223 0.11417 0.11784 0.12477 0.13491 Eigenvalues --- 0.15058 0.16073 0.17528 0.20168 0.22808 Eigenvalues --- 0.24679 0.26887 0.28993 0.32416 0.33103 Eigenvalues --- 0.33401 0.33950 0.35260 0.35866 0.35965 Eigenvalues --- 0.36775 0.37176 0.37792 0.39455 0.41527 Eigenvalues --- 0.42404 0.44398 0.49211 0.50895 0.52900 Eigenvalues --- 0.63619 0.70444 0.76435 0.87297 1.11767 Eigenvalues --- 1.21537 1.27839 2.008031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17043 0.00082 -0.00040 0.01646 -0.00187 R6 R7 R8 R9 R10 1 0.29184 0.31724 -0.00560 0.00616 0.09949 R11 R12 R13 R14 R15 1 -0.00207 -0.01318 -0.07557 -0.12483 -0.01171 R16 R17 R18 R19 R20 1 -0.00735 0.15472 0.00116 -0.13043 0.00132 R21 R22 R23 R24 R25 1 -0.03568 -0.00658 0.01940 0.02812 0.00405 R26 R27 A1 A2 A3 1 0.00567 -0.00905 0.04412 0.01798 0.02129 A4 A5 A6 A7 A8 1 0.03255 0.04152 0.03106 0.02270 -0.02431 A9 A10 A11 A12 A13 1 0.00480 0.03231 -0.03431 -0.04717 0.00233 A14 A15 A16 A17 A18 1 -0.03661 0.09444 -0.00314 -0.01958 0.03976 A19 A20 A21 A22 A23 1 0.03825 0.05556 0.01113 -0.05609 0.04878 A24 A25 A26 A27 A28 1 -0.05516 0.01404 -0.03817 0.04964 0.03992 A29 A30 A31 A32 A33 1 0.05917 0.04700 -0.04915 0.00683 -0.04382 A34 A35 A36 A37 A38 1 -0.00816 0.04744 -0.03199 0.04476 -0.05115 A39 A40 A41 D1 D2 1 0.01210 -0.01720 0.19229 0.00039 -0.25503 D3 D4 D5 D6 D7 1 0.21528 -0.04015 -0.05946 0.01596 0.14769 D8 D9 D10 D11 D12 1 0.22311 0.05580 0.05222 -0.03604 -0.18208 D13 D14 D15 D16 D17 1 -0.18566 -0.27392 0.01665 0.07665 -0.04139 D18 D19 D20 D21 D22 1 -0.04662 -0.05088 -0.04476 -0.03088 -0.00660 D23 D24 D25 D26 D27 1 -0.18658 -0.12164 -0.02216 0.04278 0.17960 D28 D29 D30 D31 D32 1 0.12342 0.11093 0.02116 -0.03502 -0.04751 D33 D34 D35 D36 D37 1 0.01583 0.07115 -0.05582 -0.00050 0.16786 D38 D39 D40 D41 D42 1 0.00254 0.11921 -0.04612 -0.16504 -0.10349 D43 D44 D45 D46 D47 1 -0.11081 -0.00295 0.05861 0.05128 0.01245 D48 D49 D50 D51 D52 1 0.05749 0.10062 -0.07023 -0.02519 0.01794 D53 D54 D55 D56 D57 1 -0.04409 0.00095 0.04407 -0.08188 0.00426 D58 1 -0.04652 RFO step: Lambda0=1.159966213D-04 Lambda=-1.80168656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.02358113 RMS(Int)= 0.00105730 Iteration 2 RMS(Cart)= 0.00157445 RMS(Int)= 0.00032651 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00032651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67237 0.00096 0.00000 -0.00230 -0.00229 2.67008 R2 2.06112 -0.00041 0.00000 0.00164 0.00179 2.06291 R3 2.80700 0.00036 0.00000 0.00025 0.00028 2.80728 R4 2.05276 -0.00039 0.00000 0.00413 0.00395 2.05671 R5 2.83877 -0.00125 0.00000 -0.00659 -0.00662 2.83216 R6 4.31606 0.00620 0.00000 0.05912 0.05874 4.37479 R7 4.41881 0.01070 0.00000 0.07517 0.07557 4.49437 R8 2.30605 0.00057 0.00000 -0.00002 -0.00002 2.30602 R9 2.67120 -0.00261 0.00000 0.00022 0.00018 2.67137 R10 4.38917 0.01202 0.00000 0.11610 0.11557 4.50474 R11 2.30381 0.00298 0.00000 -0.00001 -0.00001 2.30380 R12 2.67041 0.00157 0.00000 -0.00222 -0.00229 2.66812 R13 3.36510 0.02340 0.00000 0.15720 0.15771 3.52282 R14 2.63717 -0.00001 0.00000 -0.00108 -0.00112 2.63604 R15 2.82019 0.00112 0.00000 -0.00164 -0.00182 2.81837 R16 2.08344 -0.00001 0.00000 -0.00035 -0.00035 2.08309 R17 2.63224 -0.00087 0.00000 0.00204 0.00203 2.63427 R18 2.07797 0.00007 0.00000 -0.00016 -0.00016 2.07782 R19 2.63666 0.00016 0.00000 -0.00130 -0.00126 2.63540 R20 2.07905 -0.00003 0.00000 -0.00015 -0.00015 2.07891 R21 2.82568 0.00243 0.00000 -0.00188 -0.00171 2.82396 R22 2.08372 -0.00004 0.00000 0.00007 0.00007 2.08379 R23 2.87526 0.00041 0.00000 0.00028 0.00040 2.87567 R24 2.14145 0.00240 0.00000 -0.00315 -0.00279 2.13865 R25 2.10608 0.00012 0.00000 0.00215 0.00215 2.10823 R26 2.11637 0.00009 0.00000 0.00160 0.00160 2.11797 R27 2.13627 0.00158 0.00000 -0.00286 -0.00300 2.13327 A1 2.21449 -0.00006 0.00000 -0.00632 -0.00654 2.20796 A2 1.87288 0.00122 0.00000 -0.00214 -0.00216 1.87073 A3 2.11829 -0.00137 0.00000 -0.00185 -0.00205 2.11623 A4 2.21655 0.00160 0.00000 -0.00371 -0.00401 2.21254 A5 1.86139 -0.00134 0.00000 0.00340 0.00332 1.86472 A6 2.11694 -0.00035 0.00000 -0.00973 -0.00973 2.10721 A7 2.35753 0.00020 0.00000 0.00091 0.00088 2.35841 A8 1.90455 -0.00091 0.00000 -0.00071 -0.00069 1.90386 A9 2.01991 0.00071 0.00000 0.00022 0.00019 2.02010 A10 2.34430 0.00202 0.00000 0.00236 0.00229 2.34660 A11 1.89800 0.00028 0.00000 -0.00025 -0.00021 1.89779 A12 1.50231 -0.00165 0.00000 0.01592 0.01620 1.51850 A13 2.03731 -0.00222 0.00000 -0.00044 -0.00064 2.03667 A14 1.82403 -0.00058 0.00000 -0.02129 -0.02213 1.80190 A15 1.41290 0.00169 0.00000 -0.01358 -0.01257 1.40033 A16 1.88473 0.00076 0.00000 0.00065 0.00057 1.88530 A17 2.08810 0.00010 0.00000 -0.00549 -0.00544 2.08266 A18 2.09876 -0.00022 0.00000 0.00028 0.00025 2.09901 A19 2.02008 -0.00018 0.00000 0.00303 0.00302 2.02310 A20 2.06236 -0.00066 0.00000 -0.00096 -0.00099 2.06138 A21 2.10488 0.00046 0.00000 0.00164 0.00166 2.10654 A22 2.10330 0.00015 0.00000 -0.00034 -0.00032 2.10299 A23 2.07348 0.00011 0.00000 -0.00170 -0.00162 2.07186 A24 2.10062 -0.00020 0.00000 -0.00030 -0.00031 2.10031 A25 2.09772 0.00014 0.00000 0.00148 0.00143 2.09915 A26 2.12532 0.00118 0.00000 -0.00329 -0.00343 2.12189 A27 2.08317 -0.00080 0.00000 0.00118 0.00115 2.08432 A28 2.01409 -0.00086 0.00000 0.00097 0.00111 2.01521 A29 1.98964 -0.00251 0.00000 -0.00130 -0.00134 1.98829 A30 1.83094 0.00205 0.00000 0.01149 0.01074 1.84168 A31 1.94745 -0.00036 0.00000 -0.00743 -0.00721 1.94024 A32 1.77387 0.00301 0.00000 0.01793 0.01890 1.79277 A33 1.98535 0.00141 0.00000 -0.01134 -0.01196 1.97339 A34 1.92089 -0.00340 0.00000 -0.00509 -0.00517 1.91573 A35 1.95939 0.00113 0.00000 0.00021 0.00024 1.95963 A36 1.90492 -0.00174 0.00000 -0.00488 -0.00487 1.90005 A37 1.86829 0.00035 0.00000 0.01407 0.01410 1.88239 A38 1.95530 -0.00030 0.00000 -0.00604 -0.00617 1.94912 A39 1.86826 -0.00006 0.00000 0.00488 0.00493 1.87319 A40 1.90471 0.00070 0.00000 -0.00734 -0.00747 1.89724 A41 2.36001 -0.00452 0.00000 -0.05433 -0.05469 2.30532 D1 -0.02058 0.00135 0.00000 0.00877 0.00875 -0.01183 D2 -2.72078 0.00181 0.00000 0.03456 0.03473 -2.68605 D3 2.70687 0.00052 0.00000 -0.01754 -0.01773 2.68914 D4 0.00666 0.00098 0.00000 0.00826 0.00826 0.01493 D5 -3.13603 -0.00067 0.00000 -0.00973 -0.00964 3.13752 D6 -0.05122 -0.00075 0.00000 0.00026 0.00028 -0.05094 D7 -0.38097 -0.00111 0.00000 -0.03556 -0.03572 -0.41669 D8 2.70384 -0.00119 0.00000 -0.02557 -0.02579 2.67805 D9 3.08437 -0.00010 0.00000 0.00829 0.00800 3.09237 D10 0.03987 -0.00096 0.00000 -0.01414 -0.01417 0.02570 D11 -1.34004 -0.00213 0.00000 -0.00543 -0.00662 -1.34667 D12 0.35348 -0.00030 0.00000 0.03070 0.03061 0.38409 D13 -2.69102 -0.00116 0.00000 0.00828 0.00844 -2.68258 D14 2.21225 -0.00233 0.00000 0.01699 0.01599 2.22824 D15 0.07634 0.00012 0.00000 -0.00920 -0.00923 0.06711 D16 -3.10976 0.00005 0.00000 -0.00133 -0.00142 -3.11118 D17 -0.07185 0.00041 0.00000 0.01430 0.01433 -0.05752 D18 -3.13571 -0.00052 0.00000 -0.00383 -0.00356 -3.13927 D19 1.37138 -0.00080 0.00000 0.02655 0.02726 1.39864 D20 -0.44588 -0.00340 0.00000 0.05157 0.05160 -0.39428 D21 1.90820 -0.00188 0.00000 0.05533 0.05510 1.96330 D22 -2.36054 -0.00378 0.00000 0.05314 0.05346 -2.30708 D23 0.56081 0.00138 0.00000 0.01338 0.01323 0.57404 D24 -2.75007 0.00105 0.00000 0.01564 0.01558 -2.73450 D25 -3.00757 0.00055 0.00000 0.00827 0.00822 -2.99936 D26 -0.03526 0.00022 0.00000 0.01054 0.01056 -0.02471 D27 -0.72426 -0.00063 0.00000 -0.01078 -0.01061 -0.73487 D28 1.45446 -0.00150 0.00000 -0.02204 -0.02197 1.43250 D29 -2.76943 -0.00140 0.00000 -0.02551 -0.02561 -2.79504 D30 2.82556 0.00018 0.00000 -0.00536 -0.00526 2.82029 D31 -1.27891 -0.00069 0.00000 -0.01663 -0.01662 -1.29553 D32 0.78038 -0.00059 0.00000 -0.02010 -0.02026 0.76013 D33 0.06146 -0.00106 0.00000 -0.00072 -0.00074 0.06072 D34 3.04198 -0.00064 0.00000 -0.00423 -0.00409 3.03789 D35 -2.91101 -0.00076 0.00000 -0.00318 -0.00328 -2.91429 D36 0.06951 -0.00034 0.00000 -0.00669 -0.00662 0.06289 D37 -0.48758 -0.00115 0.00000 -0.01570 -0.01546 -0.50304 D38 3.03786 0.00049 0.00000 -0.01248 -0.01219 3.02567 D39 2.81480 -0.00153 0.00000 -0.01203 -0.01195 2.80286 D40 0.05706 0.00011 0.00000 -0.00880 -0.00868 0.04838 D41 0.27704 0.00206 0.00000 0.01745 0.01724 0.29428 D42 2.20215 0.00568 0.00000 0.04466 0.04532 2.24747 D43 -2.00162 0.00266 0.00000 0.04157 0.04175 -1.95987 D44 3.04894 0.00047 0.00000 0.01444 0.01415 3.06309 D45 -1.30913 0.00409 0.00000 0.04165 0.04223 -1.26690 D46 0.77028 0.00107 0.00000 0.03856 0.03866 0.80895 D47 0.29336 -0.00135 0.00000 -0.00356 -0.00358 0.28977 D48 -1.85733 0.00031 0.00000 0.00726 0.00724 -1.85010 D49 2.33855 -0.00034 0.00000 0.01666 0.01683 2.35538 D50 -1.66630 -0.00444 0.00000 -0.02658 -0.02646 -1.69276 D51 2.46620 -0.00278 0.00000 -0.01576 -0.01564 2.45056 D52 0.37890 -0.00342 0.00000 -0.00636 -0.00605 0.37285 D53 2.55317 -0.00290 0.00000 -0.02614 -0.02608 2.52708 D54 0.40247 -0.00124 0.00000 -0.01532 -0.01526 0.38721 D55 -1.68483 -0.00189 0.00000 -0.00592 -0.00567 -1.69050 D56 -0.20340 -0.00701 0.00000 -0.06164 -0.06089 -0.26429 D57 1.87319 -0.00774 0.00000 -0.05118 -0.04991 1.82328 D58 -2.30055 -0.00601 0.00000 -0.05682 -0.05582 -2.35637 Item Value Threshold Converged? Maximum Force 0.023396 0.000450 NO RMS Force 0.003211 0.000300 NO Maximum Displacement 0.093119 0.001800 NO RMS Displacement 0.023558 0.001200 NO Predicted change in Energy=-7.238380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686385 1.295567 -0.157872 2 6 0 0.724462 1.302517 -0.234541 3 1 0 -1.356277 2.109047 -0.442798 4 1 0 1.353197 2.113344 -0.597576 5 6 0 -1.122789 -0.122689 -0.228277 6 8 0 -2.198278 -0.698766 -0.204245 7 6 0 1.158713 -0.125045 -0.374652 8 8 0 2.234337 -0.679693 -0.521766 9 8 0 0.011004 -0.946481 -0.413285 10 6 0 -1.303247 1.756063 1.844559 11 6 0 -0.615829 2.969817 1.834543 12 6 0 0.777669 2.935288 1.820724 13 6 0 1.416389 1.697978 1.743338 14 6 0 0.788447 0.457595 2.291338 15 6 0 -0.706182 0.584163 2.547763 16 1 0 -2.398407 1.736804 1.720568 17 1 0 -1.152010 3.917287 1.680316 18 1 0 1.355539 3.865327 1.714253 19 1 0 2.511589 1.660457 1.620587 20 1 0 0.833999 -0.300861 1.452605 21 1 0 -0.933086 0.664207 3.642410 22 1 0 -1.196805 -0.348754 2.143632 23 1 0 1.352891 0.076988 3.175175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412945 0.000000 3 H 1.091645 2.241280 0.000000 4 H 2.240980 1.088367 2.713895 0.000000 5 C 1.485549 2.333149 2.254148 3.356595 0.000000 6 O 2.503066 3.542380 2.941035 4.547048 1.220294 7 C 2.338700 1.498713 3.364668 2.257854 2.286194 8 O 3.544671 2.508262 4.547067 2.929712 3.415653 9 O 2.361857 2.366213 3.347624 3.346337 1.413630 10 C 2.145299 2.939382 2.315040 3.626069 2.803377 11 C 2.603422 2.976135 2.544694 3.244351 3.751776 12 C 2.957529 2.625431 3.218684 2.618206 4.142628 13 C 2.863248 2.132407 3.554693 2.378319 3.694525 14 C 2.979254 2.664218 3.847419 3.377318 3.215278 15 C 2.797668 3.209983 3.419261 4.058644 2.894753 16 H 2.579583 3.709902 2.429970 4.426072 2.980421 17 H 3.235608 3.744976 2.796260 3.836544 4.468219 18 H 3.778620 3.280862 3.884757 2.900691 5.081319 19 H 3.677376 2.600663 4.406720 2.543074 4.450462 20 H 2.730162 2.330082 3.767960 3.209547 2.585755 21 H 3.860262 4.264465 4.353801 5.030366 3.954417 22 H 2.874237 3.474719 3.571532 4.480922 2.383807 23 H 4.093017 3.677365 4.955662 4.287237 4.213354 6 7 8 9 10 6 O 0.000000 7 C 3.409924 0.000000 8 O 4.444013 1.219116 0.000000 9 O 2.232932 1.411908 2.241908 0.000000 10 C 3.320371 3.811131 4.903765 3.758838 0.000000 11 C 4.485455 4.196155 5.195629 4.558842 1.394935 12 C 5.114988 3.785566 4.547222 4.543864 2.391935 13 C 4.754290 2.806366 3.384236 3.690432 2.722139 14 C 4.060250 2.753920 3.361187 3.144969 2.502162 15 C 3.383165 3.538547 4.434635 3.409550 1.491420 16 H 3.110781 4.528745 5.685933 4.190299 1.102325 17 H 5.094526 5.089478 6.119538 5.421440 2.172726 18 H 6.094358 4.508363 5.140941 5.430257 3.396339 19 H 5.574836 2.999879 3.184784 4.145562 3.822602 20 H 3.478244 1.864194 2.450020 2.139086 2.992054 21 H 4.272606 4.597318 5.401759 4.464783 2.135752 22 H 2.576428 3.455469 4.357362 2.890312 2.128622 23 H 4.963172 3.560871 3.875163 3.965501 3.412463 11 12 13 14 15 11 C 0.000000 12 C 1.393994 0.000000 13 C 2.399125 1.394593 0.000000 14 C 2.914088 2.522014 1.494378 0.000000 15 C 2.491624 2.873706 2.528436 1.521738 0.000000 16 H 2.170460 3.396153 3.815062 3.481119 2.208270 17 H 1.099534 2.169722 3.394993 4.013501 3.472886 18 H 2.168571 1.100111 2.168398 3.502465 3.963769 19 H 3.397196 2.161418 1.102696 2.205902 3.517401 20 H 3.597945 3.257506 2.102156 1.131726 2.086815 21 H 2.947011 3.376838 3.192991 2.198126 1.120779 22 H 3.383191 3.845484 3.343371 2.147846 1.128879 23 H 3.747214 3.214856 2.163746 1.115629 2.211482 16 17 18 19 20 16 H 0.000000 17 H 2.511899 0.000000 18 H 4.315410 2.508317 0.000000 19 H 4.911608 4.303348 2.491320 0.000000 20 H 3.830448 4.667854 4.206850 2.586367 0.000000 21 H 2.644070 3.805295 4.382097 4.116561 2.974760 22 H 2.443846 4.291361 4.945433 4.250023 2.145688 23 H 4.352368 4.822554 4.060272 2.503338 1.838279 21 22 23 21 H 0.000000 22 H 1.828107 0.000000 23 H 2.405998 2.783216 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 -0.176056 0.649416 -1.103079 2 6 0 -0.296362 -0.757662 -1.057579 3 1 0 0.295646 1.235654 -1.893971 4 1 0 0.052843 -1.465943 -1.806535 5 6 0 -1.278170 1.210992 -0.280380 6 8 0 -1.643406 2.334615 0.024896 7 6 0 -1.497532 -1.063719 -0.215166 8 8 0 -2.072979 -2.087747 0.111134 9 8 0 -2.086212 0.152584 0.194161 10 6 0 1.501040 1.269702 0.082206 11 6 0 2.381928 0.474864 -0.651355 12 6 0 2.271553 -0.909670 -0.532610 13 6 0 1.244763 -1.435065 0.251322 14 6 0 0.687797 -0.684137 1.417110 15 6 0 1.030392 0.798534 1.416682 16 1 0 1.465365 2.358800 -0.084261 17 1 0 3.032871 0.918945 -1.418194 18 1 0 2.879977 -1.571991 -1.166168 19 1 0 1.077853 -2.524959 0.265920 20 1 0 -0.433947 -0.680706 1.267165 21 1 0 1.810478 1.043389 2.183270 22 1 0 0.085341 1.362024 1.669123 23 1 0 0.938227 -1.190355 2.379220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403978 0.9001429 0.6805469 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.0541468349 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= 13.058772 Diff= 0.872D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 0.074982 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= -0.817831 Diff=-0.893D+00 RMSDP= 0.238D-02. It= 4 PL= 0.432D-02 DiagD=F ESCF= -0.953617 Diff=-0.136D+00 RMSDP= 0.307D-03. It= 5 PL= 0.169D-02 DiagD=F ESCF= -0.915694 Diff= 0.379D-01 RMSDP= 0.125D-03. It= 6 PL= 0.703D-03 DiagD=F ESCF= -0.916080 Diff=-0.386D-03 RMSDP= 0.125D-03. It= 7 PL= 0.116D-03 DiagD=F ESCF= -0.916320 Diff=-0.241D-03 RMSDP= 0.184D-04. It= 8 PL= 0.522D-04 DiagD=F ESCF= -0.916215 Diff= 0.105D-03 RMSDP= 0.132D-04. It= 9 PL= 0.288D-04 DiagD=F ESCF= -0.916218 Diff=-0.277D-05 RMSDP= 0.209D-04. It= 10 PL= 0.126D-04 DiagD=F ESCF= -0.916223 Diff=-0.485D-05 RMSDP= 0.475D-05. It= 11 PL= 0.991D-05 DiagD=F ESCF= -0.916221 Diff= 0.176D-05 RMSDP= 0.361D-05. 3-point extrapolation. It= 12 PL= 0.721D-05 DiagD=F ESCF= -0.916222 Diff=-0.205D-06 RMSDP= 0.937D-05. It= 13 PL= 0.278D-04 DiagD=F ESCF= -0.916222 Diff=-0.895D-07 RMSDP= 0.415D-05. It= 14 PL= 0.757D-05 DiagD=F ESCF= -0.916221 Diff= 0.180D-06 RMSDP= 0.316D-05. It= 15 PL= 0.594D-05 DiagD=F ESCF= -0.916222 Diff=-0.157D-06 RMSDP= 0.962D-05. It= 16 PL= 0.142D-05 DiagD=F ESCF= -0.916222 Diff=-0.835D-06 RMSDP= 0.164D-06. It= 17 PL= 0.760D-06 DiagD=F ESCF= -0.916222 Diff= 0.618D-06 RMSDP= 0.122D-06. It= 18 PL= 0.590D-06 DiagD=F ESCF= -0.916222 Diff=-0.242D-09 RMSDP= 0.185D-06. It= 19 PL= 0.207D-06 DiagD=F ESCF= -0.916222 Diff=-0.376D-09 RMSDP= 0.419D-07. Energy= -0.033671191001 NIter= 20. Dipole moment= 2.077186 -0.159340 -0.640269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781367 0.000382897 0.002007535 2 6 -0.000321728 -0.000498789 -0.000235397 3 1 0.000049769 -0.000780512 -0.006673213 4 1 0.000599191 0.001137962 -0.004490307 5 6 0.001343738 -0.001366278 -0.009956077 6 8 -0.000345346 -0.000044868 0.000996748 7 6 -0.003660616 0.008063303 -0.019793160 8 8 0.001802135 -0.002027238 0.000005804 9 8 -0.001458966 -0.000324887 0.000110607 10 6 0.001123130 0.001496684 0.005180782 11 6 0.000170495 0.001209865 0.001473867 12 6 0.001246394 0.001291194 0.001907682 13 6 -0.000551664 -0.000063322 0.006087531 14 6 -0.006732327 0.002970329 -0.005774749 15 6 0.000242145 0.000355858 -0.002455142 16 1 0.000087919 -0.000426562 -0.000912846 17 1 0.000012489 0.000255195 0.001008575 18 1 -0.000046133 0.000018848 0.000218922 19 1 -0.000336930 -0.001043031 -0.002165247 20 1 0.010453445 -0.011099224 0.024449834 21 1 0.000575175 -0.000209141 0.000244498 22 1 -0.001807913 -0.000527702 0.007002789 23 1 -0.001663035 0.001229421 0.001760961 ------------------------------------------------------------------- Cartesian Forces: Max 0.024449834 RMS 0.005002178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017468408 RMS 0.002598177 Search for a saddle point. Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.07983 0.00452 0.00901 0.01258 0.01533 Eigenvalues --- 0.01559 0.01891 0.02093 0.02382 0.02528 Eigenvalues --- 0.02894 0.03172 0.03443 0.03991 0.04304 Eigenvalues --- 0.05165 0.05519 0.06249 0.07215 0.07817 Eigenvalues --- 0.08013 0.08955 0.09819 0.10363 0.10386 Eigenvalues --- 0.11204 0.11413 0.11722 0.12459 0.13434 Eigenvalues --- 0.15030 0.16073 0.17471 0.20149 0.22799 Eigenvalues --- 0.24647 0.26860 0.28981 0.32415 0.33098 Eigenvalues --- 0.33394 0.33920 0.35252 0.35864 0.35952 Eigenvalues --- 0.36770 0.37174 0.37765 0.39415 0.41500 Eigenvalues --- 0.42397 0.44396 0.49144 0.50817 0.52840 Eigenvalues --- 0.63553 0.70347 0.76389 0.87254 1.11582 Eigenvalues --- 1.21534 1.27820 2.001871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17101 0.00055 -0.00097 0.01669 -0.00221 R6 R7 R8 R9 R10 1 0.29527 0.31784 -0.00562 0.00653 0.10352 R11 R12 R13 R14 R15 1 -0.00208 -0.01219 -0.07524 -0.12512 -0.01105 R16 R17 R18 R19 R20 1 -0.00737 0.15449 0.00116 -0.13055 0.00130 R21 R22 R23 R24 R25 1 -0.03579 -0.00653 0.01923 0.02706 0.00410 R26 R27 A1 A2 A3 1 0.00571 -0.00902 0.04662 0.01848 0.02425 A4 A5 A6 A7 A8 1 0.03577 0.04262 0.03307 0.02295 -0.02509 A9 A10 A11 A12 A13 1 0.00481 0.03243 -0.03528 -0.04845 0.00317 A14 A15 A16 A17 A18 1 -0.03349 0.09132 -0.00218 -0.01873 0.03962 A19 A20 A21 A22 A23 1 0.03838 0.05612 0.01085 -0.05652 0.04911 A24 A25 A26 A27 A28 1 -0.05537 0.01396 -0.03671 0.04943 0.03950 A29 A30 A31 A32 A33 1 0.05942 0.04803 -0.05067 0.00206 -0.04276 A34 A35 A36 A37 A38 1 -0.00629 0.04794 -0.03243 0.04432 -0.05106 A39 A40 A41 D1 D2 1 0.01023 -0.01660 0.19002 0.00082 -0.25471 D3 D4 D5 D6 D7 1 0.21529 -0.04024 -0.06037 0.01633 0.14739 D8 D9 D10 D11 D12 1 0.22409 0.05704 0.05214 -0.03194 -0.18048 D13 D14 D15 D16 D17 1 -0.18538 -0.26946 0.01614 0.07695 -0.04142 D18 D19 D20 D21 D22 1 -0.04714 -0.05313 -0.04201 -0.02731 -0.00506 D23 D24 D25 D26 D27 1 -0.18589 -0.12085 -0.02197 0.04308 0.17856 D28 D29 D30 D31 D32 1 0.12262 0.10988 0.02047 -0.03547 -0.04821 D33 D34 D35 D36 D37 1 0.01634 0.07078 -0.05525 -0.00081 0.16670 D38 D39 D40 D41 D42 1 0.00069 0.11902 -0.04699 -0.16433 -0.10515 D43 D44 D45 D46 D47 1 -0.11099 -0.00154 0.05763 0.05180 0.01250 D48 D49 D50 D51 D52 1 0.05749 0.10084 -0.07148 -0.02649 0.01686 D53 D54 D55 D56 D57 1 -0.04451 0.00048 0.04383 -0.08804 -0.00060 D58 1 -0.05219 RFO step: Lambda0=4.768197851D-05 Lambda=-1.33633671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02269282 RMS(Int)= 0.00097649 Iteration 2 RMS(Cart)= 0.00144810 RMS(Int)= 0.00031782 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00031781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67008 0.00165 0.00000 -0.00132 -0.00132 2.66876 R2 2.06291 -0.00045 0.00000 0.00136 0.00148 2.06439 R3 2.80728 0.00018 0.00000 0.00027 0.00029 2.80757 R4 2.05671 -0.00051 0.00000 0.00449 0.00431 2.06102 R5 2.83216 -0.00093 0.00000 -0.00496 -0.00499 2.82716 R6 4.37479 0.00410 0.00000 0.05377 0.05346 4.42826 R7 4.49437 0.00723 0.00000 0.06608 0.06647 4.56084 R8 2.30602 0.00035 0.00000 -0.00001 -0.00001 2.30601 R9 2.67137 -0.00282 0.00000 -0.00062 -0.00067 2.67070 R10 4.50474 0.00876 0.00000 0.11325 0.11268 4.61742 R11 2.30380 0.00251 0.00000 0.00019 0.00019 2.30399 R12 2.66812 0.00131 0.00000 -0.00261 -0.00268 2.66544 R13 3.52282 0.01747 0.00000 0.15618 0.15667 3.67948 R14 2.63604 0.00056 0.00000 -0.00059 -0.00063 2.63541 R15 2.81837 0.00119 0.00000 -0.00089 -0.00102 2.81736 R16 2.08309 0.00002 0.00000 -0.00038 -0.00038 2.08272 R17 2.63427 -0.00104 0.00000 0.00132 0.00130 2.63556 R18 2.07782 0.00007 0.00000 -0.00012 -0.00012 2.07770 R19 2.63540 0.00056 0.00000 -0.00099 -0.00096 2.63444 R20 2.07891 -0.00003 0.00000 -0.00011 -0.00011 2.07880 R21 2.82396 0.00211 0.00000 -0.00185 -0.00167 2.82230 R22 2.08379 -0.00006 0.00000 -0.00010 -0.00010 2.08370 R23 2.87567 0.00042 0.00000 -0.00061 -0.00047 2.87520 R24 2.13865 0.00185 0.00000 -0.00344 -0.00311 2.13554 R25 2.10823 0.00013 0.00000 0.00272 0.00272 2.11095 R26 2.11797 0.00011 0.00000 0.00213 0.00213 2.12010 R27 2.13327 0.00103 0.00000 -0.00340 -0.00353 2.12974 A1 2.20796 -0.00011 0.00000 -0.00676 -0.00696 2.20100 A2 1.87073 0.00121 0.00000 -0.00192 -0.00194 1.86878 A3 2.11623 -0.00130 0.00000 -0.00173 -0.00191 2.11432 A4 2.21254 0.00107 0.00000 -0.00570 -0.00595 2.20659 A5 1.86472 -0.00166 0.00000 0.00225 0.00218 1.86689 A6 2.10721 0.00036 0.00000 -0.00580 -0.00578 2.10143 A7 2.35841 0.00017 0.00000 0.00055 0.00051 2.35892 A8 1.90386 -0.00081 0.00000 -0.00021 -0.00021 1.90365 A9 2.02010 0.00064 0.00000 0.00014 0.00011 2.02021 A10 2.34660 0.00203 0.00000 0.00325 0.00317 2.34976 A11 1.89779 0.00035 0.00000 0.00018 0.00018 1.89798 A12 1.51850 -0.00168 0.00000 0.01165 0.01178 1.53028 A13 2.03667 -0.00232 0.00000 -0.00194 -0.00214 2.03454 A14 1.80190 -0.00061 0.00000 -0.02248 -0.02322 1.77868 A15 1.40033 0.00176 0.00000 -0.01003 -0.00897 1.39136 A16 1.88530 0.00092 0.00000 0.00068 0.00059 1.88589 A17 2.08266 0.00019 0.00000 -0.00537 -0.00530 2.07736 A18 2.09901 -0.00015 0.00000 0.00136 0.00133 2.10033 A19 2.02310 -0.00022 0.00000 0.00267 0.00266 2.02576 A20 2.06138 -0.00063 0.00000 -0.00055 -0.00057 2.06081 A21 2.10654 0.00042 0.00000 0.00123 0.00124 2.10777 A22 2.10299 0.00018 0.00000 -0.00020 -0.00018 2.10281 A23 2.07186 0.00011 0.00000 -0.00133 -0.00126 2.07060 A24 2.10031 -0.00016 0.00000 -0.00041 -0.00042 2.09989 A25 2.09915 0.00012 0.00000 0.00118 0.00113 2.10028 A26 2.12189 0.00131 0.00000 -0.00412 -0.00423 2.11766 A27 2.08432 -0.00076 0.00000 0.00243 0.00240 2.08672 A28 2.01521 -0.00088 0.00000 0.00157 0.00170 2.01690 A29 1.98829 -0.00231 0.00000 -0.00032 -0.00037 1.98793 A30 1.84168 0.00190 0.00000 0.01146 0.01064 1.85232 A31 1.94024 -0.00051 0.00000 -0.00896 -0.00875 1.93148 A32 1.79277 0.00342 0.00000 0.02125 0.02213 1.81490 A33 1.97339 0.00115 0.00000 -0.01249 -0.01310 1.96030 A34 1.91573 -0.00345 0.00000 -0.00705 -0.00705 1.90867 A35 1.95963 0.00106 0.00000 0.00023 0.00025 1.95987 A36 1.90005 -0.00165 0.00000 -0.00662 -0.00661 1.89344 A37 1.88239 0.00022 0.00000 0.01472 0.01472 1.89711 A38 1.94912 -0.00033 0.00000 -0.00709 -0.00722 1.94190 A39 1.87319 0.00029 0.00000 0.00840 0.00841 1.88160 A40 1.89724 0.00047 0.00000 -0.00895 -0.00906 1.88818 A41 2.30532 -0.00378 0.00000 -0.05155 -0.05194 2.25338 D1 -0.01183 0.00113 0.00000 0.01166 0.01166 -0.00017 D2 -2.68605 0.00167 0.00000 0.03328 0.03339 -2.65266 D3 2.68914 0.00037 0.00000 -0.01294 -0.01309 2.67605 D4 0.01493 0.00091 0.00000 0.00867 0.00864 0.02356 D5 3.13752 -0.00062 0.00000 -0.01153 -0.01145 3.12607 D6 -0.05094 -0.00050 0.00000 0.00220 0.00227 -0.04866 D7 -0.41669 -0.00102 0.00000 -0.03610 -0.03625 -0.45293 D8 2.67805 -0.00089 0.00000 -0.02237 -0.02253 2.65552 D9 3.09237 -0.00020 0.00000 0.00921 0.00896 3.10133 D10 0.02570 -0.00107 0.00000 -0.01680 -0.01682 0.00888 D11 -1.34667 -0.00230 0.00000 -0.01026 -0.01145 -1.35812 D12 0.38409 0.00002 0.00000 0.02940 0.02936 0.41345 D13 -2.68258 -0.00085 0.00000 0.00339 0.00358 -2.67900 D14 2.22824 -0.00207 0.00000 0.00993 0.00894 2.23718 D15 0.06711 -0.00019 0.00000 -0.01279 -0.01286 0.05425 D16 -3.11118 -0.00010 0.00000 -0.00202 -0.00210 -3.11328 D17 -0.05752 0.00069 0.00000 0.01813 0.01818 -0.03934 D18 -3.13927 -0.00020 0.00000 -0.00288 -0.00257 3.14135 D19 1.39864 -0.00056 0.00000 0.02702 0.02760 1.42624 D20 -0.39428 -0.00372 0.00000 0.05322 0.05325 -0.34103 D21 1.96330 -0.00219 0.00000 0.05623 0.05603 2.01933 D22 -2.30708 -0.00422 0.00000 0.05421 0.05446 -2.25262 D23 0.57404 0.00081 0.00000 0.01113 0.01100 0.58504 D24 -2.73450 0.00064 0.00000 0.01438 0.01433 -2.72016 D25 -2.99936 0.00030 0.00000 0.00827 0.00820 -2.99115 D26 -0.02471 0.00013 0.00000 0.01152 0.01153 -0.01317 D27 -0.73487 -0.00032 0.00000 -0.00813 -0.00799 -0.74286 D28 1.43250 -0.00122 0.00000 -0.02188 -0.02180 1.41070 D29 -2.79504 -0.00144 0.00000 -0.02793 -0.02806 -2.82309 D30 2.82029 0.00016 0.00000 -0.00518 -0.00509 2.81520 D31 -1.29553 -0.00074 0.00000 -0.01893 -0.01890 -1.31443 D32 0.76013 -0.00096 0.00000 -0.02498 -0.02516 0.73497 D33 0.06072 -0.00092 0.00000 0.00010 0.00009 0.06081 D34 3.03789 -0.00040 0.00000 -0.00367 -0.00354 3.03435 D35 -2.91429 -0.00078 0.00000 -0.00328 -0.00337 -2.91765 D36 0.06289 -0.00025 0.00000 -0.00706 -0.00700 0.05589 D37 -0.50304 -0.00062 0.00000 -0.01533 -0.01511 -0.51815 D38 3.02567 0.00057 0.00000 -0.01534 -0.01508 3.01059 D39 2.80286 -0.00112 0.00000 -0.01140 -0.01132 2.79153 D40 0.04838 0.00008 0.00000 -0.01141 -0.01130 0.03708 D41 0.29428 0.00131 0.00000 0.01741 0.01721 0.31149 D42 2.24747 0.00542 0.00000 0.04938 0.04998 2.29745 D43 -1.95987 0.00215 0.00000 0.04301 0.04318 -1.91669 D44 3.06309 0.00016 0.00000 0.01766 0.01739 3.08049 D45 -1.26690 0.00427 0.00000 0.04963 0.05017 -1.21673 D46 0.80895 0.00100 0.00000 0.04326 0.04336 0.85231 D47 0.28977 -0.00100 0.00000 -0.00492 -0.00493 0.28484 D48 -1.85010 0.00062 0.00000 0.00880 0.00877 -1.84132 D49 2.35538 0.00006 0.00000 0.01856 0.01876 2.37414 D50 -1.69276 -0.00423 0.00000 -0.03067 -0.03054 -1.72330 D51 2.45056 -0.00260 0.00000 -0.01695 -0.01683 2.43372 D52 0.37285 -0.00316 0.00000 -0.00719 -0.00685 0.36600 D53 2.52708 -0.00274 0.00000 -0.02907 -0.02899 2.49809 D54 0.38721 -0.00112 0.00000 -0.01535 -0.01528 0.37193 D55 -1.69050 -0.00168 0.00000 -0.00559 -0.00530 -1.69580 D56 -0.26429 -0.00656 0.00000 -0.06380 -0.06308 -0.32737 D57 1.82328 -0.00681 0.00000 -0.04986 -0.04856 1.77473 D58 -2.35637 -0.00522 0.00000 -0.05604 -0.05505 -2.41142 Item Value Threshold Converged? Maximum Force 0.017468 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.092985 0.001800 NO RMS Displacement 0.022579 0.001200 NO Predicted change in Energy=-5.485849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689815 1.298964 -0.168724 2 6 0 0.720059 1.311367 -0.249586 3 1 0 -1.359138 2.107612 -0.471208 4 1 0 1.340136 2.126640 -0.624212 5 6 0 -1.118506 -0.121609 -0.242960 6 8 0 -2.189710 -0.705057 -0.208150 7 6 0 1.160741 -0.109514 -0.408094 8 8 0 2.237986 -0.660630 -0.557434 9 8 0 0.019556 -0.938161 -0.431127 10 6 0 -1.303536 1.752810 1.844442 11 6 0 -0.612249 2.964008 1.838672 12 6 0 0.781811 2.924083 1.826947 13 6 0 1.414045 1.684167 1.747223 14 6 0 0.782776 0.452937 2.309449 15 6 0 -0.712155 0.585819 2.559373 16 1 0 -2.397426 1.735489 1.711080 17 1 0 -1.144260 3.914526 1.689294 18 1 0 1.362992 3.851986 1.720447 19 1 0 2.507381 1.638768 1.611642 20 1 0 0.855772 -0.334126 1.501810 21 1 0 -0.933965 0.689687 3.654219 22 1 0 -1.208737 -0.355114 2.187618 23 1 0 1.335181 0.105506 3.216080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412246 0.000000 3 H 1.092428 2.237449 0.000000 4 H 2.239022 1.090647 2.703673 0.000000 5 C 1.485703 2.331048 2.253758 3.353341 0.000000 6 O 2.503465 3.540401 2.944512 4.544384 1.220288 7 C 2.337877 1.496071 3.356995 2.253725 2.285252 8 O 3.544450 2.507518 4.539812 2.929073 3.414012 9 O 2.361523 2.363057 3.343521 3.342786 1.413276 10 C 2.153013 2.945295 2.343333 3.636344 2.811571 11 C 2.609219 2.977765 2.574257 3.252505 3.756397 12 C 2.964692 2.629953 3.245273 2.637389 4.143906 13 C 2.871492 2.146589 3.576490 2.413493 3.692624 14 C 3.004268 2.699906 3.880437 3.423200 3.234157 15 C 2.819856 3.235414 3.452370 4.089161 2.918672 16 H 2.576849 3.707129 2.445178 4.424472 2.983743 17 H 3.240357 3.743177 2.824691 3.836804 4.474891 18 H 3.781653 3.278587 3.905916 2.911145 5.079591 19 H 3.675219 2.601131 4.416791 2.568954 4.436838 20 H 2.801163 2.406960 3.841967 3.287849 2.643324 21 H 3.878881 4.285087 4.382970 5.053843 3.985005 22 H 2.925338 3.526666 3.627256 4.534560 2.443436 23 H 4.120905 3.720661 4.986369 4.339683 4.247014 6 7 8 9 10 6 O 0.000000 7 C 3.408837 0.000000 8 O 4.441674 1.219217 0.000000 9 O 2.232692 1.410492 2.239288 0.000000 10 C 3.322581 3.822935 4.912849 3.764321 0.000000 11 C 4.487749 4.199760 5.196457 4.558298 1.394600 12 C 5.112945 3.787045 4.544875 4.538376 2.391831 13 C 4.745411 2.815466 3.389454 3.683261 2.720186 14 C 4.063856 2.800759 3.402453 3.166767 2.501719 15 C 3.392449 3.577301 4.468943 3.435259 1.490881 16 H 3.111728 4.533816 5.689867 4.192762 1.102126 17 H 5.102333 5.089692 6.117142 5.422105 2.173121 18 H 6.091618 4.501674 5.130112 5.420294 3.395922 19 H 5.555882 2.991533 3.172491 4.123438 3.819724 20 H 3.512338 1.947098 2.501521 2.190973 3.022468 21 H 4.294193 4.639924 5.442669 4.499905 2.131221 22 H 2.612369 3.523132 4.416848 2.950673 2.137779 23 H 4.980685 3.634736 3.954925 4.015250 3.399681 11 12 13 14 15 11 C 0.000000 12 C 1.394681 0.000000 13 C 2.398379 1.394083 0.000000 14 C 2.910876 2.517811 1.493494 0.000000 15 C 2.487001 2.869819 2.527188 1.521492 0.000000 16 H 2.170805 3.396134 3.811988 3.480901 2.209408 17 H 1.099470 2.170178 3.394522 4.010069 3.467570 18 H 2.168884 1.100053 2.168585 3.498157 3.959530 19 H 3.397042 2.162402 1.102646 2.206217 3.517429 20 H 3.625776 3.275227 2.108413 1.130079 2.103125 21 H 2.927839 3.357876 3.184144 2.193548 1.121907 22 H 3.390299 3.852985 3.351357 2.152652 1.127009 23 H 3.723006 3.190656 2.157761 1.117068 2.203078 16 17 18 19 20 16 H 0.000000 17 H 2.513783 0.000000 18 H 4.315135 2.508225 0.000000 19 H 4.906769 4.303439 2.493952 0.000000 20 H 3.861399 4.699609 4.222394 2.575303 0.000000 21 H 2.647869 3.782160 4.360690 4.112874 2.980640 22 H 2.451671 4.299105 4.952951 4.256389 2.175539 23 H 4.342146 4.794511 4.034080 2.509814 1.833530 21 22 23 21 H 0.000000 22 H 1.821545 0.000000 23 H 2.383749 2.782341 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 -0.188521 0.645561 -1.111540 2 6 0 -0.316611 -0.759890 -1.059211 3 1 0 0.260741 1.221254 -1.924031 4 1 0 0.013149 -1.469025 -1.819407 5 6 0 -1.279541 1.214305 -0.278762 6 8 0 -1.631223 2.339783 0.035438 7 6 0 -1.515194 -1.057868 -0.214915 8 8 0 -2.091985 -2.077033 0.124354 9 8 0 -2.085006 0.160627 0.209434 10 6 0 1.511487 1.261614 0.057185 11 6 0 2.376864 0.450931 -0.676863 12 6 0 2.255788 -0.931696 -0.539693 13 6 0 1.233530 -1.436529 0.262555 14 6 0 0.714954 -0.669174 1.434208 15 6 0 1.068376 0.810456 1.407309 16 1 0 1.476293 2.347806 -0.126196 17 1 0 3.025116 0.879597 -1.454584 18 1 0 2.848632 -1.606691 -1.174544 19 1 0 1.044980 -2.522721 0.284060 20 1 0 -0.411490 -0.682595 1.344635 21 1 0 1.878755 1.048675 2.145695 22 1 0 0.146587 1.390330 1.697484 23 1 0 1.016167 -1.159901 2.391442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363453 0.8944819 0.6792071 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 427.2196912659 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= 12.886624 Diff= 0.855D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.078798 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= -0.970202 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.417D-02 DiagD=F ESCF= -1.105767 Diff=-0.136D+00 RMSDP= 0.305D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -1.067898 Diff= 0.379D-01 RMSDP= 0.125D-03. It= 6 PL= 0.682D-03 DiagD=F ESCF= -1.068287 Diff=-0.388D-03 RMSDP= 0.127D-03. It= 7 PL= 0.112D-03 DiagD=F ESCF= -1.068534 Diff=-0.247D-03 RMSDP= 0.197D-04. It= 8 PL= 0.488D-04 DiagD=F ESCF= -1.068427 Diff= 0.107D-03 RMSDP= 0.142D-04. It= 9 PL= 0.309D-04 DiagD=F ESCF= -1.068430 Diff=-0.323D-05 RMSDP= 0.235D-04. It= 10 PL= 0.124D-04 DiagD=F ESCF= -1.068436 Diff=-0.603D-05 RMSDP= 0.495D-05. It= 11 PL= 0.108D-04 DiagD=F ESCF= -1.068434 Diff= 0.236D-05 RMSDP= 0.376D-05. 3-point extrapolation. It= 12 PL= 0.779D-05 DiagD=F ESCF= -1.068434 Diff=-0.222D-06 RMSDP= 0.981D-05. It= 13 PL= 0.302D-04 DiagD=F ESCF= -1.068434 Diff=-0.959D-07 RMSDP= 0.432D-05. It= 14 PL= 0.819D-05 DiagD=F ESCF= -1.068434 Diff= 0.193D-06 RMSDP= 0.328D-05. It= 15 PL= 0.640D-05 DiagD=F ESCF= -1.068434 Diff=-0.169D-06 RMSDP= 0.101D-04. It= 16 PL= 0.140D-05 DiagD=F ESCF= -1.068435 Diff=-0.924D-06 RMSDP= 0.134D-06. It= 17 PL= 0.802D-06 DiagD=F ESCF= -1.068434 Diff= 0.691D-06 RMSDP= 0.987D-07. Energy= -0.039265011777 NIter= 18. Dipole moment= 2.069723 -0.168904 -0.665623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692557 0.000438925 0.001229975 2 6 0.000543573 -0.000037564 -0.000438786 3 1 0.000003918 -0.000931063 -0.004346058 4 1 0.000086662 0.000470536 -0.001985397 5 6 0.001058313 -0.001531062 -0.007097767 6 8 -0.000285655 0.000054526 0.000672733 7 6 -0.003244652 0.006955671 -0.014197753 8 8 0.001620422 -0.001526301 -0.000212980 9 8 -0.001596238 -0.000555979 0.000233467 10 6 0.000515855 0.001485156 0.004009462 11 6 0.000046802 0.001198398 0.001153193 12 6 0.001290497 0.001202500 0.001024722 13 6 -0.000388883 0.000389047 0.004759471 14 6 -0.005197666 0.001838128 -0.006074039 15 6 0.000505161 0.000158984 -0.002362756 16 1 0.000074966 -0.000462726 -0.000809909 17 1 0.000019655 0.000207435 0.000694973 18 1 -0.000040863 0.000026353 0.000177095 19 1 -0.000379793 -0.000988926 -0.001925227 20 1 0.008470716 -0.009045312 0.019352417 21 1 0.000519823 -0.000131003 0.000223434 22 1 -0.001674087 -0.000224830 0.004598996 23 1 -0.001255970 0.001009106 0.001320734 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352417 RMS 0.003871101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012954455 RMS 0.002055130 Search for a saddle point. Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.07960 0.00447 0.00884 0.01260 0.01532 Eigenvalues --- 0.01551 0.01851 0.02068 0.02355 0.02521 Eigenvalues --- 0.02904 0.03151 0.03428 0.03988 0.04240 Eigenvalues --- 0.05157 0.05520 0.06239 0.07164 0.07814 Eigenvalues --- 0.07948 0.08889 0.09786 0.10327 0.10370 Eigenvalues --- 0.11186 0.11409 0.11678 0.12442 0.13367 Eigenvalues --- 0.15003 0.16073 0.17422 0.20131 0.22791 Eigenvalues --- 0.24620 0.26828 0.28965 0.32412 0.33093 Eigenvalues --- 0.33386 0.33892 0.35243 0.35861 0.35939 Eigenvalues --- 0.36766 0.37171 0.37743 0.39378 0.41475 Eigenvalues --- 0.42391 0.44394 0.49080 0.50745 0.52787 Eigenvalues --- 0.63488 0.70258 0.76344 0.87197 1.11340 Eigenvalues --- 1.21531 1.27802 1.996131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17137 0.00021 -0.00154 0.01706 -0.00231 R6 R7 R8 R9 R10 1 0.29747 0.31658 -0.00562 0.00685 0.10507 R11 R12 R13 R14 R15 1 -0.00208 -0.01136 -0.07736 -0.12533 -0.01026 R16 R17 R18 R19 R20 1 -0.00739 0.15395 0.00117 -0.13054 0.00130 R21 R22 R23 R24 R25 1 -0.03587 -0.00649 0.01902 0.02617 0.00410 R26 R27 A1 A2 A3 1 0.00572 -0.00893 0.04902 0.01905 0.02711 A4 A5 A6 A7 A8 1 0.03866 0.04348 0.03510 0.02305 -0.02579 A9 A10 A11 A12 A13 1 0.00465 0.03239 -0.03606 -0.05015 0.00391 A14 A15 A16 A17 A18 1 -0.02979 0.08833 -0.00119 -0.01799 0.03938 A19 A20 A21 A22 A23 1 0.03828 0.05662 0.01049 -0.05689 0.04952 A24 A25 A26 A27 A28 1 -0.05554 0.01377 -0.03540 0.04905 0.03893 A29 A30 A31 A32 A33 1 0.05981 0.04859 -0.05202 -0.00333 -0.04130 A34 A35 A36 A37 A38 1 -0.00441 0.04821 -0.03280 0.04336 -0.05064 A39 A40 A41 D1 D2 1 0.00821 -0.01580 0.18927 0.00082 -0.25484 D3 D4 D5 D6 D7 1 0.21514 -0.04052 -0.06099 0.01678 0.14765 D8 D9 D10 D11 D12 1 0.22543 0.05839 0.05237 -0.02765 -0.17971 D13 D14 D15 D16 D17 1 -0.18574 -0.26576 0.01576 0.07719 -0.04179 D18 D19 D20 D21 D22 1 -0.04776 -0.05617 -0.04100 -0.02512 -0.00504 D23 D24 D25 D26 D27 1 -0.18526 -0.12018 -0.02201 0.04307 0.17753 D28 D29 D30 D31 D32 1 0.12211 0.10903 0.02005 -0.03537 -0.04845 D33 D34 D35 D36 D37 1 0.01693 0.07044 -0.05450 -0.00099 0.16559 D38 D39 D40 D41 D42 1 -0.00090 0.11894 -0.04755 -0.16377 -0.10748 D43 D44 D45 D46 D47 1 -0.11203 -0.00058 0.05572 0.05116 0.01257 D48 D49 D50 D51 D52 1 0.05736 0.10074 -0.07233 -0.02755 0.01583 D53 D54 D55 D56 D57 1 -0.04436 0.00042 0.04380 -0.09283 -0.00409 D58 1 -0.05636 RFO step: Lambda0=1.276149552D-05 Lambda=-9.42515270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.02277370 RMS(Int)= 0.00113644 Iteration 2 RMS(Cart)= 0.00168093 RMS(Int)= 0.00040561 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00040560 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66876 0.00163 0.00000 -0.00260 -0.00262 2.66614 R2 2.06439 -0.00045 0.00000 0.00160 0.00172 2.06611 R3 2.80757 0.00026 0.00000 0.00052 0.00053 2.80810 R4 2.06102 -0.00092 0.00000 0.00206 0.00185 2.06287 R5 2.82716 -0.00074 0.00000 -0.00509 -0.00513 2.82203 R6 4.42826 0.00240 0.00000 0.04399 0.04371 4.47197 R7 4.56084 0.00437 0.00000 0.06112 0.06157 4.62241 R8 2.30601 0.00024 0.00000 0.00009 0.00009 2.30610 R9 2.67070 -0.00253 0.00000 -0.00056 -0.00063 2.67007 R10 4.61742 0.00608 0.00000 0.10088 0.10005 4.71747 R11 2.30399 0.00215 0.00000 0.00039 0.00039 2.30438 R12 2.66544 0.00157 0.00000 -0.00027 -0.00034 2.66510 R13 3.67948 0.01295 0.00000 0.15189 0.15254 3.83202 R14 2.63541 0.00069 0.00000 -0.00100 -0.00105 2.63436 R15 2.81736 0.00099 0.00000 -0.00126 -0.00136 2.81600 R16 2.08272 0.00003 0.00000 -0.00033 -0.00033 2.08239 R17 2.63556 -0.00063 0.00000 0.00302 0.00299 2.63855 R18 2.07770 0.00008 0.00000 -0.00020 -0.00020 2.07749 R19 2.63444 0.00059 0.00000 -0.00166 -0.00164 2.63280 R20 2.07880 -0.00002 0.00000 -0.00014 -0.00014 2.07866 R21 2.82230 0.00170 0.00000 -0.00097 -0.00076 2.82154 R22 2.08370 -0.00010 0.00000 -0.00008 -0.00008 2.08361 R23 2.87520 0.00046 0.00000 0.00018 0.00037 2.87557 R24 2.13554 0.00134 0.00000 -0.00039 0.00004 2.13558 R25 2.11095 0.00014 0.00000 0.00285 0.00285 2.11380 R26 2.12010 0.00010 0.00000 0.00218 0.00218 2.12228 R27 2.12974 0.00082 0.00000 -0.00189 -0.00205 2.12769 A1 2.20100 -0.00007 0.00000 -0.00348 -0.00364 2.19736 A2 1.86878 0.00120 0.00000 -0.00128 -0.00129 1.86749 A3 2.11432 -0.00128 0.00000 -0.00336 -0.00349 2.11083 A4 2.20659 0.00074 0.00000 -0.00586 -0.00613 2.20046 A5 1.86689 -0.00160 0.00000 0.00211 0.00202 1.86891 A6 2.10143 0.00063 0.00000 -0.00497 -0.00488 2.09655 A7 2.35892 0.00007 0.00000 -0.00048 -0.00051 2.35841 A8 1.90365 -0.00072 0.00000 -0.00009 -0.00006 1.90359 A9 2.02021 0.00065 0.00000 0.00083 0.00080 2.02101 A10 2.34976 0.00162 0.00000 -0.00023 -0.00024 2.34952 A11 1.89798 0.00035 0.00000 0.00024 0.00030 1.89827 A12 1.53028 -0.00113 0.00000 0.01842 0.01848 1.54876 A13 2.03454 -0.00195 0.00000 0.00056 0.00042 2.03495 A14 1.77868 -0.00062 0.00000 -0.02290 -0.02378 1.75490 A15 1.39136 0.00154 0.00000 -0.00749 -0.00604 1.38532 A16 1.88589 0.00077 0.00000 -0.00047 -0.00057 1.88532 A17 2.07736 0.00028 0.00000 -0.00398 -0.00388 2.07348 A18 2.10033 -0.00011 0.00000 0.00217 0.00211 2.10245 A19 2.02576 -0.00023 0.00000 0.00201 0.00199 2.02775 A20 2.06081 -0.00062 0.00000 -0.00082 -0.00081 2.06000 A21 2.10777 0.00039 0.00000 0.00165 0.00165 2.10942 A22 2.10281 0.00022 0.00000 -0.00049 -0.00049 2.10232 A23 2.07060 0.00004 0.00000 -0.00108 -0.00098 2.06962 A24 2.09989 -0.00009 0.00000 -0.00059 -0.00060 2.09929 A25 2.10028 0.00014 0.00000 0.00128 0.00122 2.10151 A26 2.11766 0.00146 0.00000 -0.00188 -0.00199 2.11567 A27 2.08672 -0.00072 0.00000 0.00306 0.00301 2.08972 A28 2.01690 -0.00092 0.00000 0.00039 0.00051 2.01742 A29 1.98793 -0.00216 0.00000 -0.00232 -0.00234 1.98559 A30 1.85232 0.00156 0.00000 0.01088 0.00982 1.86215 A31 1.93148 -0.00045 0.00000 -0.00900 -0.00877 1.92271 A32 1.81490 0.00332 0.00000 0.02673 0.02783 1.84273 A33 1.96030 0.00097 0.00000 -0.01355 -0.01433 1.94597 A34 1.90867 -0.00310 0.00000 -0.00942 -0.00937 1.89930 A35 1.95987 0.00109 0.00000 0.00261 0.00261 1.96248 A36 1.89344 -0.00143 0.00000 -0.00651 -0.00646 1.88698 A37 1.89711 -0.00004 0.00000 0.01315 0.01315 1.91027 A38 1.94190 -0.00042 0.00000 -0.00974 -0.00989 1.93201 A39 1.88160 0.00039 0.00000 0.00900 0.00902 1.89063 A40 1.88818 0.00042 0.00000 -0.00827 -0.00845 1.87974 A41 2.25338 -0.00348 0.00000 -0.05923 -0.05963 2.19375 D1 -0.00017 0.00091 0.00000 0.00677 0.00678 0.00661 D2 -2.65266 0.00135 0.00000 0.02602 0.02617 -2.62649 D3 2.67605 0.00030 0.00000 -0.01184 -0.01208 2.66397 D4 0.02356 0.00073 0.00000 0.00742 0.00730 0.03087 D5 3.12607 -0.00045 0.00000 -0.00943 -0.00933 3.11674 D6 -0.04866 -0.00042 0.00000 0.00166 0.00184 -0.04682 D7 -0.45293 -0.00068 0.00000 -0.02700 -0.02716 -0.48009 D8 2.65552 -0.00065 0.00000 -0.01590 -0.01598 2.63954 D9 3.10133 -0.00037 0.00000 0.00128 0.00096 3.10229 D10 0.00888 -0.00085 0.00000 -0.01417 -0.01416 -0.00527 D11 -1.35812 -0.00205 0.00000 -0.01273 -0.01424 -1.37237 D12 0.41345 -0.00006 0.00000 0.01960 0.01955 0.43300 D13 -2.67900 -0.00054 0.00000 0.00416 0.00443 -2.67457 D14 2.23718 -0.00174 0.00000 0.00560 0.00434 2.24153 D15 0.05425 -0.00014 0.00000 -0.01062 -0.01077 0.04348 D16 -3.11328 -0.00012 0.00000 -0.00196 -0.00204 -3.11532 D17 -0.03934 0.00056 0.00000 0.01518 0.01526 -0.02408 D18 3.14135 0.00008 0.00000 0.00291 0.00325 -3.13859 D19 1.42624 -0.00018 0.00000 0.03229 0.03295 1.45919 D20 -0.34103 -0.00349 0.00000 0.05933 0.05938 -0.28164 D21 2.01933 -0.00221 0.00000 0.06031 0.06005 2.07938 D22 -2.25262 -0.00392 0.00000 0.06209 0.06230 -2.19032 D23 0.58504 0.00035 0.00000 0.00778 0.00763 0.59267 D24 -2.72016 0.00025 0.00000 0.01009 0.01004 -2.71012 D25 -2.99115 0.00015 0.00000 0.00875 0.00867 -2.98249 D26 -0.01317 0.00005 0.00000 0.01107 0.01108 -0.00209 D27 -0.74286 -0.00005 0.00000 -0.00317 -0.00300 -0.74585 D28 1.41070 -0.00087 0.00000 -0.01844 -0.01836 1.39234 D29 -2.82309 -0.00118 0.00000 -0.02464 -0.02481 -2.84790 D30 2.81520 0.00012 0.00000 -0.00422 -0.00410 2.81110 D31 -1.31443 -0.00070 0.00000 -0.01949 -0.01946 -1.33389 D32 0.73497 -0.00101 0.00000 -0.02569 -0.02591 0.70905 D33 0.06081 -0.00084 0.00000 -0.00170 -0.00171 0.05910 D34 3.03435 -0.00026 0.00000 -0.00410 -0.00395 3.03041 D35 -2.91765 -0.00076 0.00000 -0.00422 -0.00432 -2.92197 D36 0.05589 -0.00018 0.00000 -0.00662 -0.00656 0.04933 D37 -0.51815 -0.00018 0.00000 -0.01145 -0.01119 -0.52934 D38 3.01059 0.00056 0.00000 -0.01624 -0.01594 2.99464 D39 2.79153 -0.00074 0.00000 -0.00886 -0.00877 2.78276 D40 0.03708 0.00000 0.00000 -0.01365 -0.01352 0.02356 D41 0.31149 0.00076 0.00000 0.01607 0.01581 0.32730 D42 2.29745 0.00461 0.00000 0.05382 0.05451 2.35197 D43 -1.91669 0.00158 0.00000 0.04414 0.04435 -1.87234 D44 3.08049 0.00007 0.00000 0.02126 0.02093 3.10142 D45 -1.21673 0.00392 0.00000 0.05902 0.05963 -1.15710 D46 0.85231 0.00089 0.00000 0.04933 0.04947 0.90178 D47 0.28484 -0.00075 0.00000 -0.00762 -0.00762 0.27722 D48 -1.84132 0.00063 0.00000 0.00599 0.00596 -1.83536 D49 2.37414 0.00012 0.00000 0.01613 0.01642 2.39055 D50 -1.72330 -0.00358 0.00000 -0.03571 -0.03550 -1.75880 D51 2.43372 -0.00219 0.00000 -0.02209 -0.02192 2.41180 D52 0.36600 -0.00271 0.00000 -0.01196 -0.01146 0.35454 D53 2.49809 -0.00235 0.00000 -0.03368 -0.03356 2.46453 D54 0.37193 -0.00097 0.00000 -0.02007 -0.01997 0.35196 D55 -1.69580 -0.00149 0.00000 -0.00993 -0.00951 -1.70531 D56 -0.32737 -0.00558 0.00000 -0.06877 -0.06781 -0.39519 D57 1.77473 -0.00572 0.00000 -0.05353 -0.05180 1.72293 D58 -2.41142 -0.00429 0.00000 -0.05927 -0.05797 -2.46938 Item Value Threshold Converged? Maximum Force 0.012954 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.101381 0.001800 NO RMS Displacement 0.022853 0.001200 NO Predicted change in Energy=-3.986773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692345 1.307596 -0.178016 2 6 0 0.715935 1.323875 -0.261748 3 1 0 -1.362705 2.111322 -0.494289 4 1 0 1.327550 2.141644 -0.647526 5 6 0 -1.115663 -0.114781 -0.254106 6 8 0 -2.184189 -0.702612 -0.210193 7 6 0 1.161483 -0.091029 -0.433926 8 8 0 2.241144 -0.636076 -0.589664 9 8 0 0.025265 -0.926424 -0.443637 10 6 0 -1.304274 1.746381 1.843135 11 6 0 -0.609817 2.955125 1.837633 12 6 0 0.785678 2.910054 1.827295 13 6 0 1.411865 1.667843 1.750743 14 6 0 0.778720 0.445133 2.328182 15 6 0 -0.717385 0.584517 2.568541 16 1 0 -2.396854 1.729167 1.700749 17 1 0 -1.137652 3.908085 1.689800 18 1 0 1.369710 3.835669 1.717293 19 1 0 2.502927 1.613751 1.601113 20 1 0 0.887149 -0.372343 1.555459 21 1 0 -0.933393 0.711062 3.663346 22 1 0 -1.220505 -0.363308 2.227658 23 1 0 1.316298 0.135508 3.258961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410861 0.000000 3 H 1.093338 2.234926 0.000000 4 H 2.235185 1.091625 2.694787 0.000000 5 C 1.485982 2.329065 2.252610 3.348959 0.000000 6 O 2.503512 3.538366 2.945127 4.540195 1.220337 7 C 2.336305 1.493355 3.350451 2.249007 2.284359 8 O 3.542975 2.505034 4.532662 2.924677 3.413576 9 O 2.361432 2.360922 3.340199 3.339246 1.412942 10 C 2.156860 2.947930 2.366463 3.645014 2.810323 11 C 2.604612 2.970858 2.591660 3.254406 3.749076 12 C 2.962043 2.623914 3.262403 2.647417 4.134846 13 C 2.877080 2.157023 3.596537 2.446076 3.685861 14 C 3.031320 2.735665 3.915128 3.469035 3.251215 15 C 2.840255 3.257544 3.482600 4.116976 2.935129 16 H 2.571543 3.702042 2.456359 4.422185 2.977088 17 H 3.232581 3.731282 2.837120 3.828920 4.467964 18 H 3.772986 3.263914 3.915426 2.909272 5.066512 19 H 3.669986 2.597617 4.425087 2.591633 4.418581 20 H 2.884776 2.491728 3.928346 3.371532 2.711479 21 H 3.894871 4.301416 4.408057 5.073662 4.007701 22 H 2.976263 3.576804 3.681441 4.586290 2.496379 23 H 4.149850 3.764046 5.016751 4.391509 4.280038 6 7 8 9 10 6 O 0.000000 7 C 3.408462 0.000000 8 O 4.442072 1.219425 0.000000 9 O 2.232997 1.410309 2.239586 0.000000 10 C 3.314811 3.826362 4.915751 3.760437 0.000000 11 C 4.477865 4.192438 5.188109 4.546861 1.394046 12 C 5.101257 3.776354 4.531568 4.522601 2.392130 13 C 4.732435 2.815866 3.387219 3.669903 2.718845 14 C 4.066878 2.839581 3.438244 3.183055 2.503474 15 C 3.395524 3.605734 4.496332 3.450752 1.490161 16 H 3.100077 4.531194 5.687829 4.185358 1.101953 17 H 5.095463 5.078302 6.104230 5.410768 2.173532 18 H 6.077944 4.482193 5.106658 5.399507 3.395755 19 H 5.533121 2.974412 3.151152 4.095400 3.817191 20 H 3.558050 2.027819 2.550375 2.246382 3.061713 21 H 4.308976 4.671134 5.475451 4.524123 2.126642 22 H 2.643281 3.582183 4.471546 3.000810 2.146081 23 H 4.999089 3.703067 4.032692 4.062475 3.386278 11 12 13 14 15 11 C 0.000000 12 C 1.396262 0.000000 13 C 2.398300 1.393218 0.000000 14 C 2.910109 2.515307 1.493094 0.000000 15 C 2.483059 2.866490 2.525094 1.521687 0.000000 16 H 2.171454 3.396913 3.809541 3.482339 2.209955 17 H 1.099362 2.171214 3.394471 4.008996 3.463368 18 H 2.169877 1.099980 2.168493 3.495452 3.956081 19 H 3.397705 2.163447 1.102601 2.206170 3.516482 20 H 3.659586 3.295196 2.115614 1.130100 2.125193 21 H 2.910970 3.340936 3.173912 2.187398 1.123063 22 H 3.396625 3.860047 3.358929 2.158838 1.125924 23 H 3.698694 3.166912 2.152187 1.118575 2.194119 16 17 18 19 20 16 H 0.000000 17 H 2.516623 0.000000 18 H 4.315626 2.508558 0.000000 19 H 4.902153 4.304143 2.496917 0.000000 20 H 3.901555 4.737081 4.238681 2.560741 0.000000 21 H 2.651423 3.762654 4.342185 4.108034 2.988532 22 H 2.457618 4.305922 4.959949 4.262073 2.212270 23 H 4.330736 4.766181 4.008838 2.518283 1.828662 21 22 23 21 H 0.000000 22 H 1.816014 0.000000 23 H 2.357096 2.783483 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 -0.197175 0.641537 -1.120905 2 6 0 -0.333704 -0.761459 -1.061814 3 1 0 0.232237 1.209489 -1.950618 4 1 0 -0.024670 -1.470410 -1.832223 5 6 0 -1.275357 1.218881 -0.276903 6 8 0 -1.611816 2.347136 0.044125 7 6 0 -1.527673 -1.050593 -0.212727 8 8 0 -2.107067 -2.066346 0.133029 9 8 0 -2.079127 0.171147 0.225703 10 6 0 1.517274 1.253195 0.036067 11 6 0 2.364662 0.428223 -0.701982 12 6 0 2.232429 -0.953308 -0.548898 13 6 0 1.218495 -1.438675 0.274153 14 6 0 0.738332 -0.658122 1.452928 15 6 0 1.100643 0.818828 1.399271 16 1 0 1.481444 2.336775 -0.161091 17 1 0 3.007798 0.842323 -1.491598 18 1 0 2.807303 -1.639701 -1.187915 19 1 0 1.006675 -2.520407 0.300942 20 1 0 -0.390907 -0.694736 1.428364 21 1 0 1.939260 1.047858 2.110282 22 1 0 0.203111 1.415554 1.724936 23 1 0 1.094275 -1.133293 2.400940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308993 0.8927289 0.6801185 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.6859855736 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= 12.765915 Diff= 0.843D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.188822 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= -1.080021 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.411D-02 DiagD=F ESCF= -1.215925 Diff=-0.136D+00 RMSDP= 0.303D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -1.177879 Diff= 0.380D-01 RMSDP= 0.125D-03. It= 6 PL= 0.694D-03 DiagD=F ESCF= -1.178267 Diff=-0.388D-03 RMSDP= 0.127D-03. It= 7 PL= 0.116D-03 DiagD=F ESCF= -1.178515 Diff=-0.248D-03 RMSDP= 0.191D-04. It= 8 PL= 0.519D-04 DiagD=F ESCF= -1.178407 Diff= 0.108D-03 RMSDP= 0.138D-04. It= 9 PL= 0.320D-04 DiagD=F ESCF= -1.178410 Diff=-0.305D-05 RMSDP= 0.233D-04. It= 10 PL= 0.119D-04 DiagD=F ESCF= -1.178416 Diff=-0.589D-05 RMSDP= 0.458D-05. It= 11 PL= 0.105D-04 DiagD=F ESCF= -1.178413 Diff= 0.245D-05 RMSDP= 0.347D-05. 3-point extrapolation. It= 12 PL= 0.759D-05 DiagD=F ESCF= -1.178413 Diff=-0.190D-06 RMSDP= 0.883D-05. It= 13 PL= 0.290D-04 DiagD=F ESCF= -1.178413 Diff=-0.868D-07 RMSDP= 0.401D-05. It= 14 PL= 0.807D-05 DiagD=F ESCF= -1.178413 Diff= 0.173D-06 RMSDP= 0.305D-05. It= 15 PL= 0.626D-05 DiagD=F ESCF= -1.178413 Diff=-0.146D-06 RMSDP= 0.915D-05. It= 16 PL= 0.133D-05 DiagD=F ESCF= -1.178414 Diff=-0.755D-06 RMSDP= 0.162D-06. It= 17 PL= 0.762D-06 DiagD=F ESCF= -1.178414 Diff= 0.556D-06 RMSDP= 0.120D-06. It= 18 PL= 0.575D-06 DiagD=F ESCF= -1.178414 Diff=-0.226D-09 RMSDP= 0.188D-06. It= 19 PL= 0.219D-06 DiagD=F ESCF= -1.178414 Diff=-0.362D-09 RMSDP= 0.400D-07. Energy= -0.043306752555 NIter= 20. Dipole moment= 2.060876 -0.180016 -0.678726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001920633 0.000002823 0.000355232 2 6 0.001338126 -0.000070055 -0.000744113 3 1 0.000157768 -0.001048217 -0.002566630 4 1 0.000211821 0.000445280 -0.000085517 5 6 0.000816139 -0.001755095 -0.005003829 6 8 -0.000173015 0.000052294 0.000366375 7 6 -0.002908166 0.005386263 -0.010205962 8 8 0.001051973 -0.001443952 -0.000195018 9 8 -0.001026109 -0.000378267 0.000377790 10 6 0.000091406 0.001419555 0.002928115 11 6 0.001139518 0.001641955 0.001379086 12 6 0.000142403 0.001645717 0.000943761 13 6 -0.000106355 0.000287436 0.003288931 14 6 -0.003699169 0.001099467 -0.006285071 15 6 0.001010708 -0.000763653 -0.002233015 16 1 0.000018456 -0.000431679 -0.000624457 17 1 0.000032963 0.000160188 0.000419899 18 1 -0.000065828 0.000025001 0.000121908 19 1 -0.000333846 -0.000830574 -0.001549953 20 1 0.005977962 -0.006396703 0.015606331 21 1 0.000306543 -0.000084300 0.000189037 22 1 -0.001271214 0.000237468 0.002629758 23 1 -0.000791451 0.000799048 0.000887341 ------------------------------------------------------------------- Cartesian Forces: Max 0.015606331 RMS 0.002988574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009175978 RMS 0.001817488 Search for a saddle point. Step number 16 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.07927 0.00456 0.00932 0.01264 0.01452 Eigenvalues --- 0.01549 0.01789 0.02049 0.02325 0.02521 Eigenvalues --- 0.02885 0.03159 0.03426 0.03980 0.04218 Eigenvalues --- 0.05175 0.05498 0.06232 0.07117 0.07809 Eigenvalues --- 0.07896 0.08836 0.09759 0.10307 0.10377 Eigenvalues --- 0.11173 0.11407 0.11636 0.12422 0.13296 Eigenvalues --- 0.14971 0.16069 0.17387 0.20116 0.22780 Eigenvalues --- 0.24592 0.26796 0.28948 0.32408 0.33087 Eigenvalues --- 0.33378 0.33867 0.35234 0.35858 0.35930 Eigenvalues --- 0.36763 0.37167 0.37722 0.39337 0.41457 Eigenvalues --- 0.42386 0.44390 0.49003 0.50673 0.52736 Eigenvalues --- 0.63403 0.70195 0.76297 0.87104 1.10997 Eigenvalues --- 1.21527 1.27793 1.989161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17183 -0.00001 -0.00199 0.01742 -0.00281 R6 R7 R8 R9 R10 1 0.30156 0.31829 -0.00562 0.00708 0.11184 R11 R12 R13 R14 R15 1 -0.00204 -0.01035 -0.07197 -0.12566 -0.00964 R16 R17 R18 R19 R20 1 -0.00742 0.15369 0.00117 -0.13058 0.00128 R21 R22 R23 R24 R25 1 -0.03588 -0.00645 0.01880 0.02532 0.00425 R26 R27 A1 A2 A3 1 0.00585 -0.00881 0.05090 0.01938 0.02900 A4 A5 A6 A7 A8 1 0.04106 0.04457 0.03651 0.02311 -0.02640 A9 A10 A11 A12 A13 1 0.00458 0.03228 -0.03694 -0.05042 0.00486 A14 A15 A16 A17 A18 1 -0.02736 0.08444 -0.00031 -0.01785 0.03921 A19 A20 A21 A22 A23 1 0.03815 0.05689 0.01036 -0.05717 0.04973 A24 A25 A26 A27 A28 1 -0.05574 0.01371 -0.03433 0.04863 0.03802 A29 A30 A31 A32 A33 1 0.05970 0.04976 -0.05378 -0.00740 -0.04037 A34 A35 A36 A37 A38 1 -0.00313 0.04869 -0.03358 0.04299 -0.05073 A39 A40 A41 D1 D2 1 0.00646 -0.01530 0.18478 0.00067 -0.25414 D3 D4 D5 D6 D7 1 0.21452 -0.04028 -0.06195 0.01708 0.14660 D8 D9 D10 D11 D12 1 0.22563 0.05946 0.05186 -0.02336 -0.17854 D13 D14 D15 D16 D17 1 -0.18614 -0.26137 0.01507 0.07736 -0.04145 D18 D19 D20 D21 D22 1 -0.04829 -0.05758 -0.03632 -0.01961 -0.00147 D23 D24 D25 D26 D27 1 -0.18443 -0.11922 -0.02160 0.04362 0.17645 D28 D29 D30 D31 D32 1 0.12065 0.10701 0.01942 -0.03637 -0.05001 D33 D34 D35 D36 D37 1 0.01740 0.06983 -0.05398 -0.00155 0.16403 D38 D39 D40 D41 D42 1 -0.00348 0.11852 -0.04898 -0.16247 -0.10712 D43 D44 D45 D46 D47 1 -0.11099 0.00154 0.05690 0.05303 0.01201 D48 D49 D50 D51 D52 1 0.05750 0.10132 -0.07562 -0.03013 0.01369 D53 D54 D55 D56 D57 1 -0.04626 -0.00077 0.04304 -0.10179 -0.01096 D58 1 -0.06414 RFO step: Lambda0=1.539463505D-05 Lambda=-6.36951839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.02212294 RMS(Int)= 0.00072341 Iteration 2 RMS(Cart)= 0.00106062 RMS(Int)= 0.00023306 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00023306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66614 0.00280 0.00000 0.00114 0.00116 2.66730 R2 2.06611 -0.00077 0.00000 -0.00060 -0.00056 2.06555 R3 2.80810 0.00007 0.00000 0.00182 0.00183 2.80993 R4 2.06287 -0.00081 0.00000 0.00702 0.00689 2.06976 R5 2.82203 -0.00064 0.00000 -0.00219 -0.00222 2.81981 R6 4.47197 0.00155 0.00000 0.04381 0.04373 4.51570 R7 4.62241 0.00274 0.00000 0.03562 0.03589 4.65831 R8 2.30610 0.00014 0.00000 -0.00001 -0.00001 2.30609 R9 2.67007 -0.00273 0.00000 -0.00182 -0.00188 2.66820 R10 4.71747 0.00382 0.00000 0.10067 0.10017 4.81764 R11 2.30438 0.00160 0.00000 0.00041 0.00041 2.30478 R12 2.66510 0.00116 0.00000 -0.00461 -0.00467 2.66043 R13 3.83202 0.00918 0.00000 0.15379 0.15410 3.98612 R14 2.63436 0.00118 0.00000 0.00127 0.00126 2.63562 R15 2.81600 0.00126 0.00000 0.00008 0.00009 2.81609 R16 2.08239 0.00007 0.00000 -0.00030 -0.00030 2.08209 R17 2.63855 -0.00144 0.00000 -0.00194 -0.00197 2.63658 R18 2.07749 0.00007 0.00000 -0.00008 -0.00008 2.07741 R19 2.63280 0.00114 0.00000 0.00055 0.00054 2.63334 R20 2.07866 -0.00003 0.00000 0.00011 0.00011 2.07877 R21 2.82154 0.00173 0.00000 -0.00115 -0.00102 2.82051 R22 2.08361 -0.00008 0.00000 -0.00037 -0.00037 2.08325 R23 2.87557 0.00004 0.00000 -0.00262 -0.00249 2.87308 R24 2.13558 0.00089 0.00000 -0.01092 -0.01072 2.12486 R25 2.11380 0.00014 0.00000 0.00352 0.00352 2.11732 R26 2.12228 0.00012 0.00000 0.00259 0.00259 2.12487 R27 2.12769 0.00033 0.00000 -0.00208 -0.00217 2.12552 A1 2.19736 -0.00013 0.00000 -0.00845 -0.00858 2.18878 A2 1.86749 0.00119 0.00000 -0.00329 -0.00337 1.86412 A3 2.11083 -0.00112 0.00000 -0.00031 -0.00052 2.11032 A4 2.20046 0.00065 0.00000 -0.00508 -0.00519 2.19527 A5 1.86891 -0.00193 0.00000 0.00159 0.00157 1.87048 A6 2.09655 0.00112 0.00000 0.00138 0.00149 2.09804 A7 2.35841 0.00023 0.00000 -0.00110 -0.00115 2.35726 A8 1.90359 -0.00083 0.00000 0.00088 0.00086 1.90445 A9 2.02101 0.00061 0.00000 0.00051 0.00046 2.02147 A10 2.34952 0.00209 0.00000 0.00695 0.00677 2.35629 A11 1.89827 0.00035 0.00000 0.00022 0.00012 1.89840 A12 1.54876 -0.00213 0.00000 -0.00132 -0.00149 1.54727 A13 2.03495 -0.00242 0.00000 -0.00631 -0.00645 2.02850 A14 1.75490 -0.00046 0.00000 -0.02453 -0.02485 1.73005 A15 1.38532 0.00247 0.00000 0.00167 0.00254 1.38786 A16 1.88532 0.00123 0.00000 0.00128 0.00118 1.88649 A17 2.07348 0.00027 0.00000 -0.00720 -0.00718 2.06629 A18 2.10245 -0.00009 0.00000 0.00302 0.00300 2.10544 A19 2.02775 -0.00023 0.00000 0.00233 0.00233 2.03008 A20 2.06000 -0.00061 0.00000 -0.00135 -0.00140 2.05861 A21 2.10942 0.00036 0.00000 0.00066 0.00068 2.11011 A22 2.10232 0.00022 0.00000 0.00057 0.00059 2.10292 A23 2.06962 0.00007 0.00000 -0.00084 -0.00088 2.06874 A24 2.09929 -0.00012 0.00000 -0.00075 -0.00072 2.09857 A25 2.10151 0.00013 0.00000 0.00040 0.00040 2.10190 A26 2.11567 0.00144 0.00000 -0.00783 -0.00793 2.10774 A27 2.08972 -0.00075 0.00000 0.00486 0.00487 2.09459 A28 2.01742 -0.00087 0.00000 0.00386 0.00394 2.02136 A29 1.98559 -0.00209 0.00000 0.00071 0.00060 1.98619 A30 1.86215 0.00184 0.00000 0.00695 0.00624 1.86839 A31 1.92271 -0.00059 0.00000 -0.01116 -0.01104 1.91167 A32 1.84273 0.00309 0.00000 0.02371 0.02428 1.86702 A33 1.94597 0.00102 0.00000 -0.01383 -0.01427 1.93169 A34 1.89930 -0.00319 0.00000 -0.00402 -0.00391 1.89539 A35 1.96248 0.00103 0.00000 -0.00065 -0.00073 1.96175 A36 1.88698 -0.00152 0.00000 -0.00769 -0.00767 1.87931 A37 1.91027 0.00006 0.00000 0.01241 0.01239 1.92266 A38 1.93201 -0.00022 0.00000 -0.00739 -0.00748 1.92452 A39 1.89063 0.00027 0.00000 0.01269 0.01269 1.90331 A40 1.87974 0.00036 0.00000 -0.00959 -0.00967 1.87006 A41 2.19375 -0.00174 0.00000 -0.03781 -0.03828 2.15547 D1 0.00661 0.00072 0.00000 0.02761 0.02756 0.03417 D2 -2.62649 0.00084 0.00000 0.03100 0.03095 -2.59554 D3 2.66397 0.00034 0.00000 0.00266 0.00258 2.66654 D4 0.03087 0.00045 0.00000 0.00606 0.00597 0.03684 D5 3.11674 -0.00033 0.00000 -0.00905 -0.00899 3.10775 D6 -0.04682 -0.00001 0.00000 0.00889 0.00900 -0.03782 D7 -0.48009 -0.00041 0.00000 -0.03516 -0.03526 -0.51535 D8 2.63954 -0.00008 0.00000 -0.01723 -0.01727 2.62226 D9 3.10229 -0.00025 0.00000 0.01428 0.01426 3.11655 D10 -0.00527 -0.00077 0.00000 -0.01913 -0.01911 -0.02439 D11 -1.37237 -0.00261 0.00000 -0.02042 -0.02127 -1.39364 D12 0.43300 -0.00005 0.00000 0.01969 0.01976 0.45276 D13 -2.67457 -0.00057 0.00000 -0.01372 -0.01362 -2.68818 D14 2.24153 -0.00241 0.00000 -0.01500 -0.01577 2.22575 D15 0.04348 -0.00049 0.00000 -0.02083 -0.02095 0.02253 D16 -3.11532 -0.00024 0.00000 -0.00681 -0.00686 -3.12218 D17 -0.02408 0.00075 0.00000 0.02458 0.02463 0.00055 D18 -3.13859 0.00025 0.00000 -0.00229 -0.00194 -3.14053 D19 1.45919 -0.00074 0.00000 0.02370 0.02391 1.48310 D20 -0.28164 -0.00424 0.00000 0.05262 0.05256 -0.22908 D21 2.07938 -0.00268 0.00000 0.05561 0.05561 2.13499 D22 -2.19032 -0.00482 0.00000 0.05227 0.05236 -2.13796 D23 0.59267 0.00027 0.00000 0.01641 0.01633 0.60900 D24 -2.71012 0.00010 0.00000 0.01555 0.01553 -2.69459 D25 -2.98249 0.00007 0.00000 0.01216 0.01211 -2.97038 D26 -0.00209 -0.00010 0.00000 0.01131 0.01131 0.00922 D27 -0.74585 -0.00008 0.00000 -0.01057 -0.01049 -0.75634 D28 1.39234 -0.00075 0.00000 -0.02570 -0.02565 1.36668 D29 -2.84790 -0.00114 0.00000 -0.03469 -0.03481 -2.88271 D30 2.81110 0.00008 0.00000 -0.00680 -0.00674 2.80436 D31 -1.33389 -0.00058 0.00000 -0.02193 -0.02191 -1.35580 D32 0.70905 -0.00097 0.00000 -0.03092 -0.03106 0.67799 D33 0.05910 -0.00080 0.00000 -0.00030 -0.00028 0.05882 D34 3.03041 -0.00027 0.00000 -0.00811 -0.00802 3.02239 D35 -2.92197 -0.00064 0.00000 0.00055 0.00051 -2.92147 D36 0.04933 -0.00011 0.00000 -0.00727 -0.00723 0.04210 D37 -0.52934 -0.00014 0.00000 -0.02196 -0.02181 -0.55116 D38 2.99464 0.00058 0.00000 -0.02553 -0.02538 2.96926 D39 2.78276 -0.00065 0.00000 -0.01402 -0.01395 2.76881 D40 0.02356 0.00007 0.00000 -0.01759 -0.01752 0.00604 D41 0.32730 0.00058 0.00000 0.02597 0.02582 0.35312 D42 2.35197 0.00438 0.00000 0.05976 0.06008 2.41205 D43 -1.87234 0.00131 0.00000 0.05299 0.05308 -1.81926 D44 3.10142 -0.00011 0.00000 0.02974 0.02957 3.13100 D45 -1.15710 0.00369 0.00000 0.06354 0.06384 -1.09326 D46 0.90178 0.00062 0.00000 0.05677 0.05684 0.95862 D47 0.27722 -0.00062 0.00000 -0.00913 -0.00914 0.26808 D48 -1.83536 0.00078 0.00000 0.00643 0.00640 -1.82897 D49 2.39055 0.00030 0.00000 0.01468 0.01486 2.40541 D50 -1.75880 -0.00369 0.00000 -0.03295 -0.03284 -1.79164 D51 2.41180 -0.00230 0.00000 -0.01739 -0.01730 2.39450 D52 0.35454 -0.00277 0.00000 -0.00915 -0.00884 0.34570 D53 2.46453 -0.00224 0.00000 -0.03497 -0.03488 2.42965 D54 0.35196 -0.00085 0.00000 -0.01941 -0.01935 0.33261 D55 -1.70531 -0.00132 0.00000 -0.01116 -0.01088 -1.71620 D56 -0.39519 -0.00507 0.00000 -0.06273 -0.06219 -0.45738 D57 1.72293 -0.00496 0.00000 -0.04602 -0.04509 1.67784 D58 -2.46938 -0.00370 0.00000 -0.05126 -0.05051 -2.51989 Item Value Threshold Converged? Maximum Force 0.009176 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.095000 0.001800 NO RMS Displacement 0.022000 0.001200 NO Predicted change in Energy=-2.810637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701684 1.303284 -0.190171 2 6 0 0.706979 1.324108 -0.276724 3 1 0 -1.368481 2.103117 -0.522414 4 1 0 1.312927 2.152842 -0.658355 5 6 0 -1.116648 -0.122038 -0.275544 6 8 0 -2.181421 -0.716190 -0.225995 7 6 0 1.157478 -0.085549 -0.467817 8 8 0 2.236585 -0.632922 -0.620893 9 8 0 0.028633 -0.926779 -0.460805 10 6 0 -1.299838 1.746405 1.839419 11 6 0 -0.603062 2.954540 1.850940 12 6 0 0.791275 2.905353 1.844563 13 6 0 1.412974 1.661428 1.755163 14 6 0 0.777145 0.446085 2.343698 15 6 0 -0.719224 0.586575 2.573178 16 1 0 -2.390213 1.728658 1.682194 17 1 0 -1.128080 3.910395 1.712368 18 1 0 1.377760 3.830131 1.740137 19 1 0 2.500311 1.599447 1.584410 20 1 0 0.918931 -0.390359 1.605731 21 1 0 -0.933450 0.732832 3.667283 22 1 0 -1.229719 -0.365386 2.259679 23 1 0 1.299763 0.174183 3.296755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411473 0.000000 3 H 1.093040 2.230415 0.000000 4 H 2.235979 1.095270 2.685312 0.000000 5 C 1.486952 2.327435 2.252927 3.350292 0.000000 6 O 2.503833 3.536699 2.949106 4.541888 1.220333 7 C 2.337184 1.492180 3.342710 2.251858 2.282531 8 O 3.545115 2.507611 4.526821 2.935137 3.409463 9 O 2.362158 2.358078 3.337064 3.342530 1.411948 10 C 2.161800 2.946813 2.389605 3.637390 2.828022 11 C 2.627262 2.983533 2.635071 3.257345 3.775055 12 C 2.989263 2.647130 3.303136 2.665144 4.159341 13 C 2.895578 2.177333 3.622008 2.465070 3.701826 14 C 3.056504 2.764500 3.945132 3.494626 3.281714 15 C 2.854834 3.271078 3.507724 4.126214 2.962314 16 H 2.556916 3.686952 2.458547 4.401289 2.979896 17 H 3.255532 3.743368 2.884145 3.829861 4.495825 18 H 3.799359 3.286004 3.955193 2.927501 5.089664 19 H 3.672822 2.599168 4.433954 2.597330 4.416485 20 H 2.952979 2.554987 3.997334 3.427710 2.784740 21 H 3.906288 4.312285 4.429503 5.076789 4.038596 22 H 3.010822 3.610890 3.721936 4.617516 2.549385 23 H 4.176040 3.800456 5.042456 4.422461 4.322974 6 7 8 9 10 6 O 0.000000 7 C 3.406528 0.000000 8 O 4.436401 1.219640 0.000000 9 O 2.232447 1.407838 2.233166 0.000000 10 C 3.332791 3.836378 4.921445 3.768525 0.000000 11 C 4.503236 4.209308 5.200330 4.561562 1.394711 12 C 5.122470 3.798249 4.548272 4.536693 2.390803 13 C 4.743177 2.838811 3.404118 3.677735 2.715450 14 C 4.087458 2.886504 3.476064 3.210961 2.501797 15 C 3.416224 3.636126 4.519521 3.471972 1.490209 16 H 3.108385 4.527693 5.682299 4.182655 1.101794 17 H 5.125628 5.093579 6.116110 5.427607 2.174509 18 H 6.099383 4.500681 5.121610 5.412253 3.394304 19 H 5.527961 2.975575 3.149029 4.083371 3.811530 20 H 3.615739 2.109363 2.598634 2.313212 3.089225 21 H 4.337592 4.705399 5.504803 4.552036 2.121947 22 H 2.684655 3.635417 4.514924 3.049533 2.154344 23 H 5.032014 3.776202 4.108165 4.116691 3.369516 11 12 13 14 15 11 C 0.000000 12 C 1.395218 0.000000 13 C 2.397022 1.393503 0.000000 14 C 2.905190 2.509449 1.492552 0.000000 15 C 2.478383 2.861680 2.524029 1.520367 0.000000 16 H 2.173746 3.396003 3.804481 3.480622 2.211427 17 H 1.099320 2.170601 3.393618 4.003736 3.457735 18 H 2.168546 1.100038 2.169041 3.489526 3.951196 19 H 3.396798 2.166535 1.102406 2.208182 3.516956 20 H 3.683062 3.306819 2.115712 1.124428 2.138670 21 H 2.888641 3.319161 3.166101 2.181796 1.124433 22 H 3.403186 3.867101 3.368433 2.166344 1.124775 23 H 3.666266 3.134758 2.145045 1.120436 2.184018 16 17 18 19 20 16 H 0.000000 17 H 2.520687 0.000000 18 H 4.314761 2.507279 0.000000 19 H 4.893207 4.303728 2.502063 0.000000 20 H 3.930205 4.764254 4.247485 2.541760 0.000000 21 H 2.656013 3.735837 4.318430 4.108539 2.990464 22 H 2.462773 4.311865 4.967014 4.269624 2.246102 23 H 4.317304 4.729057 3.974305 2.530774 1.822993 21 22 23 21 H 0.000000 22 H 1.809753 0.000000 23 H 2.331656 2.786564 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 -0.219583 0.646896 -1.123131 2 6 0 -0.346190 -0.757657 -1.064333 3 1 0 0.182765 1.211674 -1.968044 4 1 0 -0.031346 -1.462104 -1.841665 5 6 0 -1.299633 1.211951 -0.271525 6 8 0 -1.639508 2.336206 0.059757 7 6 0 -1.537436 -1.057509 -0.217208 8 8 0 -2.106846 -2.074758 0.141258 9 8 0 -2.083755 0.156014 0.242039 10 6 0 1.513345 1.256793 0.016328 11 6 0 2.367261 0.433110 -0.716879 12 6 0 2.244279 -0.947047 -0.553551 13 6 0 1.233376 -1.431865 0.274023 14 6 0 0.776207 -0.649043 1.459728 15 6 0 1.123114 0.829556 1.389613 16 1 0 1.458570 2.337100 -0.193167 17 1 0 3.006739 0.846111 -1.509976 18 1 0 2.818216 -1.633898 -1.193016 19 1 0 1.008049 -2.510791 0.295164 20 1 0 -0.345437 -0.721930 1.490404 21 1 0 1.982859 1.060915 2.076388 22 1 0 0.242186 1.430708 1.746966 23 1 0 1.189842 -1.108598 2.394122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301441 0.8825535 0.6753749 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 425.6239746567 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= 12.678566 Diff= 0.834D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.264225 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.154290 Diff=-0.890D+00 RMSDP= 0.238D-02. It= 4 PL= 0.393D-02 DiagD=F ESCF= -1.289799 Diff=-0.136D+00 RMSDP= 0.303D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.251959 Diff= 0.378D-01 RMSDP= 0.126D-03. It= 6 PL= 0.619D-03 DiagD=F ESCF= -1.252351 Diff=-0.392D-03 RMSDP= 0.129D-03. It= 7 PL= 0.128D-03 DiagD=F ESCF= -1.252604 Diff=-0.253D-03 RMSDP= 0.203D-04. It= 8 PL= 0.572D-04 DiagD=F ESCF= -1.252495 Diff= 0.109D-03 RMSDP= 0.148D-04. It= 9 PL= 0.393D-04 DiagD=F ESCF= -1.252499 Diff=-0.347D-05 RMSDP= 0.259D-04. It= 10 PL= 0.132D-04 DiagD=F ESCF= -1.252506 Diff=-0.714D-05 RMSDP= 0.471D-05. It= 11 PL= 0.118D-04 DiagD=F ESCF= -1.252503 Diff= 0.314D-05 RMSDP= 0.357D-05. 3-point extrapolation. It= 12 PL= 0.845D-05 DiagD=F ESCF= -1.252503 Diff=-0.199D-06 RMSDP= 0.913D-05. It= 13 PL= 0.325D-04 DiagD=F ESCF= -1.252503 Diff=-0.900D-07 RMSDP= 0.412D-05. It= 14 PL= 0.904D-05 DiagD=F ESCF= -1.252503 Diff= 0.180D-06 RMSDP= 0.312D-05. It= 15 PL= 0.695D-05 DiagD=F ESCF= -1.252503 Diff=-0.153D-06 RMSDP= 0.950D-05. It= 16 PL= 0.124D-05 DiagD=F ESCF= -1.252504 Diff=-0.809D-06 RMSDP= 0.137D-06. It= 17 PL= 0.773D-06 DiagD=F ESCF= -1.252503 Diff= 0.601D-06 RMSDP= 0.102D-06. It= 18 PL= 0.526D-06 DiagD=F ESCF= -1.252503 Diff=-0.211D-09 RMSDP= 0.146D-06. It= 19 PL= 0.198D-06 DiagD=F ESCF= -1.252503 Diff=-0.236D-09 RMSDP= 0.329D-07. Energy= -0.046029544891 NIter= 20. Dipole moment= 2.058008 -0.165083 -0.712507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206458 -0.000064219 -0.000331686 2 6 0.001525244 0.001986656 -0.001902115 3 1 -0.000496773 -0.000679606 -0.000671902 4 1 -0.000860562 -0.001515304 0.001674544 5 6 -0.000011881 -0.001428355 -0.001704953 6 8 -0.000180473 0.000168804 -0.000115528 7 6 -0.001552806 0.005164497 -0.004031970 8 8 0.001460039 -0.000327566 -0.000901297 9 8 -0.002666360 -0.001249436 -0.000581247 10 6 -0.000742753 0.001249666 0.002062705 11 6 -0.001166230 0.000523492 0.000172663 12 6 0.002538550 0.000664159 -0.001075516 13 6 -0.000924835 0.001137107 0.002565733 14 6 -0.001369240 0.001861690 -0.004193791 15 6 0.000045167 -0.000413843 -0.001852515 16 1 0.000006767 -0.000221225 -0.000188289 17 1 0.000005367 0.000134367 0.000251897 18 1 0.000001621 0.000024146 0.000154645 19 1 -0.000455891 -0.000674082 -0.001051775 20 1 0.004375695 -0.007057428 0.010459201 21 1 0.000267342 -0.000120140 0.000108942 22 1 -0.000666444 0.000475663 0.000745159 23 1 -0.000338000 0.000360956 0.000407093 ------------------------------------------------------------------- Cartesian Forces: Max 0.010459201 RMS 0.002134139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006455059 RMS 0.001182741 Search for a saddle point. Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.07914 0.00224 0.00734 0.01263 0.01439 Eigenvalues --- 0.01553 0.01628 0.02065 0.02322 0.02556 Eigenvalues --- 0.02933 0.03218 0.03492 0.04078 0.04190 Eigenvalues --- 0.05166 0.05615 0.06230 0.07086 0.07801 Eigenvalues --- 0.07861 0.08812 0.09742 0.10272 0.10373 Eigenvalues --- 0.11153 0.11391 0.11624 0.12406 0.13282 Eigenvalues --- 0.14945 0.16076 0.17315 0.20098 0.22771 Eigenvalues --- 0.24579 0.26747 0.28923 0.32401 0.33074 Eigenvalues --- 0.33370 0.33845 0.35217 0.35857 0.35920 Eigenvalues --- 0.36757 0.37161 0.37707 0.39307 0.41430 Eigenvalues --- 0.42388 0.44403 0.48955 0.50592 0.52707 Eigenvalues --- 0.63352 0.70056 0.76241 0.87016 1.10652 Eigenvalues --- 1.21525 1.27787 1.984051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17158 -0.00064 -0.00275 0.01800 -0.00217 R6 R7 R8 R9 R10 1 0.30061 0.31319 -0.00561 0.00722 0.10503 R11 R12 R13 R14 R15 1 -0.00206 -0.00987 -0.08440 -0.12578 -0.00867 R16 R17 R18 R19 R20 1 -0.00740 0.15242 0.00120 -0.13028 0.00130 R21 R22 R23 R24 R25 1 -0.03593 -0.00639 0.01855 0.02461 0.00404 R26 R27 A1 A2 A3 1 0.00564 -0.00834 0.05343 0.02039 0.03228 A4 A5 A6 A7 A8 1 0.04245 0.04447 0.03695 0.02314 -0.02712 A9 A10 A11 A12 A13 1 0.00422 0.03177 -0.03711 -0.05295 0.00534 A14 A15 A16 A17 A18 1 -0.02141 0.08149 0.00074 -0.01662 0.03872 A19 A20 A21 A22 A23 1 0.03784 0.05776 0.00982 -0.05749 0.05074 A24 A25 A26 A27 A28 1 -0.05596 0.01316 -0.03271 0.04755 0.03711 A29 A30 A31 A32 A33 1 0.06079 0.04924 -0.05446 -0.01472 -0.03780 A34 A35 A36 A37 A38 1 -0.00069 0.04879 -0.03335 0.04080 -0.04926 A39 A40 A41 D1 D2 1 0.00346 -0.01380 0.18983 -0.00085 -0.25608 D3 D4 D5 D6 D7 1 0.21384 -0.04139 -0.06164 0.01748 0.14902 D8 D9 D10 D11 D12 1 0.22815 0.06090 0.05357 -0.01768 -0.17903 D13 D14 D15 D16 D17 1 -0.18636 -0.25761 0.01573 0.07788 -0.04335 D18 D19 D20 D21 D22 1 -0.04914 -0.06327 -0.04143 -0.02262 -0.00703 D23 D24 D25 D26 D27 1 -0.18411 -0.11925 -0.02249 0.04238 0.17506 D28 D29 D30 D31 D32 1 0.12141 0.10796 0.01935 -0.03430 -0.04775 D33 D34 D35 D36 D37 1 0.01816 0.06983 -0.05288 -0.00122 0.16360 D38 D39 D40 D41 D42 1 -0.00333 0.11910 -0.04782 -0.16337 -0.11364 D43 D44 D45 D46 D47 1 -0.11580 -0.00012 0.04961 0.04745 0.01308 D48 D49 D50 D51 D52 1 0.05697 0.10024 -0.07339 -0.02949 0.01377 D53 D54 D55 D56 D57 1 -0.04314 0.00075 0.04402 -0.10140 -0.01024 D58 1 -0.06366 RFO step: Lambda0=1.378679621D-06 Lambda=-5.91550213D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03067333 RMS(Int)= 0.00161536 Iteration 2 RMS(Cart)= 0.00226105 RMS(Int)= 0.00066555 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00066554 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00066554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66730 0.00053 0.00000 -0.00512 -0.00516 2.66213 R2 2.06555 0.00006 0.00000 0.00422 0.00426 2.06980 R3 2.80993 0.00054 0.00000 -0.00172 -0.00182 2.80812 R4 2.06976 -0.00223 0.00000 -0.00979 -0.01005 2.05972 R5 2.81981 -0.00061 0.00000 -0.00499 -0.00498 2.81483 R6 4.51570 -0.00011 0.00000 0.01385 0.01376 4.52946 R7 4.65831 0.00004 0.00000 0.05238 0.05288 4.71119 R8 2.30609 0.00007 0.00000 0.00032 0.00032 2.30642 R9 2.66820 -0.00151 0.00000 0.00001 -0.00015 2.66805 R10 4.81764 0.00216 0.00000 0.05052 0.04882 4.86645 R11 2.30478 0.00155 0.00000 0.00080 0.00080 2.30559 R12 2.66043 0.00284 0.00000 0.00677 0.00666 2.66709 R13 3.98612 0.00646 0.00000 0.11693 0.11823 4.10435 R14 2.63562 0.00052 0.00000 -0.00222 -0.00225 2.63338 R15 2.81609 0.00051 0.00000 -0.00197 -0.00194 2.81414 R16 2.08209 0.00002 0.00000 -0.00011 -0.00011 2.08198 R17 2.63658 0.00125 0.00000 0.00797 0.00796 2.64454 R18 2.07741 0.00008 0.00000 -0.00027 -0.00027 2.07714 R19 2.63334 0.00010 0.00000 -0.00304 -0.00302 2.63032 R20 2.07877 0.00001 0.00000 -0.00057 -0.00057 2.07820 R21 2.82051 0.00060 0.00000 -0.00004 0.00018 2.82070 R22 2.08325 -0.00025 0.00000 0.00015 0.00015 2.08340 R23 2.87308 0.00087 0.00000 0.00455 0.00483 2.87791 R24 2.12486 0.00160 0.00000 0.01863 0.01936 2.14422 R25 2.11732 0.00010 0.00000 0.00220 0.00220 2.11952 R26 2.12487 0.00004 0.00000 0.00195 0.00195 2.12682 R27 2.12552 0.00007 0.00000 -0.00119 -0.00142 2.12409 A1 2.18878 -0.00001 0.00000 0.00796 0.00789 2.19667 A2 1.86412 0.00147 0.00000 0.00431 0.00430 1.86842 A3 2.11032 -0.00142 0.00000 -0.00833 -0.00848 2.10184 A4 2.19527 0.00052 0.00000 -0.00869 -0.00923 2.18604 A5 1.87048 -0.00126 0.00000 -0.00197 -0.00203 1.86845 A6 2.09804 0.00056 0.00000 -0.00324 -0.00317 2.09487 A7 2.35726 0.00006 0.00000 -0.00055 -0.00059 2.35667 A8 1.90445 -0.00063 0.00000 -0.00103 -0.00094 1.90351 A9 2.02147 0.00057 0.00000 0.00158 0.00154 2.02300 A10 2.35629 0.00017 0.00000 -0.01165 -0.01174 2.34455 A11 1.89840 0.00039 0.00000 0.00250 0.00255 1.90094 A12 1.54727 0.00081 0.00000 0.04566 0.04562 1.59290 A13 2.02850 -0.00056 0.00000 0.00913 0.00889 2.03739 A14 1.73005 -0.00070 0.00000 -0.02250 -0.02362 1.70643 A15 1.38786 0.00072 0.00000 -0.00095 0.00163 1.38949 A16 1.88649 0.00002 0.00000 -0.00392 -0.00396 1.88253 A17 2.06629 0.00034 0.00000 0.00487 0.00491 2.07120 A18 2.10544 -0.00003 0.00000 0.00099 0.00091 2.10635 A19 2.03008 -0.00015 0.00000 -0.00086 -0.00089 2.02920 A20 2.05861 -0.00051 0.00000 0.00080 0.00084 2.05945 A21 2.11011 0.00026 0.00000 0.00157 0.00155 2.11166 A22 2.10292 0.00026 0.00000 -0.00140 -0.00142 2.10150 A23 2.06874 -0.00023 0.00000 -0.00163 -0.00150 2.06725 A24 2.09857 0.00013 0.00000 0.00063 0.00060 2.09917 A25 2.10190 0.00022 0.00000 0.00205 0.00196 2.10386 A26 2.10774 0.00176 0.00000 0.00724 0.00709 2.11483 A27 2.09459 -0.00065 0.00000 0.00155 0.00147 2.09606 A28 2.02136 -0.00101 0.00000 -0.00441 -0.00428 2.01708 A29 1.98619 -0.00175 0.00000 -0.00565 -0.00553 1.98066 A30 1.86839 0.00108 0.00000 0.01033 0.00867 1.87706 A31 1.91167 -0.00008 0.00000 -0.00589 -0.00551 1.90615 A32 1.86702 0.00195 0.00000 0.03400 0.03564 1.90266 A33 1.93169 0.00074 0.00000 -0.01191 -0.01306 1.91863 A34 1.89539 -0.00195 0.00000 -0.02015 -0.01998 1.87540 A35 1.96175 0.00119 0.00000 0.00828 0.00806 1.96981 A36 1.87931 -0.00091 0.00000 -0.00562 -0.00537 1.87394 A37 1.92266 -0.00050 0.00000 0.00955 0.00969 1.93235 A38 1.92452 -0.00057 0.00000 -0.01393 -0.01409 1.91043 A39 1.90331 0.00023 0.00000 0.00852 0.00865 1.91196 A40 1.87006 0.00051 0.00000 -0.00782 -0.00828 1.86179 A41 2.15547 -0.00381 0.00000 -0.08777 -0.08777 2.06770 D1 0.03417 0.00034 0.00000 -0.03051 -0.03056 0.00360 D2 -2.59554 0.00061 0.00000 -0.00252 -0.00256 -2.59810 D3 2.66654 0.00005 0.00000 -0.02561 -0.02603 2.64051 D4 0.03684 0.00032 0.00000 0.00239 0.00197 0.03881 D5 3.10775 0.00005 0.00000 -0.00171 -0.00154 3.10621 D6 -0.03782 -0.00053 0.00000 -0.00271 -0.00223 -0.04005 D7 -0.51535 0.00021 0.00000 0.00844 0.00819 -0.50716 D8 2.62226 -0.00037 0.00000 0.00744 0.00750 2.62976 D9 3.11655 -0.00087 0.00000 -0.02832 -0.02858 3.08798 D10 -0.02439 0.00000 0.00000 -0.00129 -0.00107 -0.02546 D11 -1.39364 -0.00102 0.00000 -0.01611 -0.01850 -1.41214 D12 0.45276 -0.00065 0.00000 -0.00025 -0.00018 0.45258 D13 -2.68818 0.00022 0.00000 0.02678 0.02733 -2.66086 D14 2.22575 -0.00079 0.00000 0.01196 0.00990 2.23565 D15 0.02253 0.00049 0.00000 0.00176 0.00141 0.02394 D16 -3.12218 0.00003 0.00000 0.00098 0.00087 -3.12132 D17 0.00055 -0.00030 0.00000 -0.00034 -0.00025 0.00030 D18 -3.14053 0.00038 0.00000 0.02097 0.02178 -3.11875 D19 1.48310 0.00075 0.00000 0.04800 0.04892 1.53201 D20 -0.22908 -0.00181 0.00000 0.07406 0.07423 -0.15485 D21 2.13499 -0.00156 0.00000 0.06862 0.06831 2.20330 D22 -2.13796 -0.00198 0.00000 0.08076 0.08065 -2.05731 D23 0.60900 -0.00050 0.00000 -0.01042 -0.01061 0.59840 D24 -2.69459 -0.00044 0.00000 -0.00376 -0.00380 -2.69839 D25 -2.97038 -0.00012 0.00000 0.00211 0.00198 -2.96839 D26 0.00922 -0.00006 0.00000 0.00877 0.00879 0.01801 D27 -0.75634 0.00061 0.00000 0.02285 0.02310 -0.73325 D28 1.36668 0.00003 0.00000 0.00680 0.00686 1.37355 D29 -2.88271 -0.00015 0.00000 -0.00058 -0.00089 -2.88360 D30 2.80436 0.00022 0.00000 0.01048 0.01069 2.81505 D31 -1.35580 -0.00036 0.00000 -0.00557 -0.00554 -1.36134 D32 0.67799 -0.00054 0.00000 -0.01295 -0.01330 0.66469 D33 0.05882 -0.00078 0.00000 -0.00601 -0.00598 0.05284 D34 3.02239 -0.00003 0.00000 0.00079 0.00101 3.02341 D35 -2.92147 -0.00084 0.00000 -0.01293 -0.01304 -2.93451 D36 0.04210 -0.00010 0.00000 -0.00613 -0.00604 0.03606 D37 -0.55116 0.00059 0.00000 0.00485 0.00520 -0.54595 D38 2.96926 0.00051 0.00000 -0.00761 -0.00727 2.96199 D39 2.76881 -0.00015 0.00000 -0.00182 -0.00167 2.76714 D40 0.00604 -0.00024 0.00000 -0.01428 -0.01414 -0.00810 D41 0.35312 0.00001 0.00000 0.01015 0.00967 0.36279 D42 2.41205 0.00212 0.00000 0.05580 0.05666 2.46871 D43 -1.81926 0.00037 0.00000 0.03455 0.03488 -1.78438 D44 3.13100 0.00013 0.00000 0.02322 0.02267 -3.12952 D45 -1.09326 0.00225 0.00000 0.06887 0.06966 -1.02360 D46 0.95862 0.00050 0.00000 0.04762 0.04787 1.00649 D47 0.26808 -0.00045 0.00000 -0.02112 -0.02101 0.24707 D48 -1.82897 0.00030 0.00000 -0.00987 -0.00981 -1.83878 D49 2.40541 -0.00012 0.00000 0.00263 0.00329 2.40870 D50 -1.79164 -0.00207 0.00000 -0.05314 -0.05271 -1.84435 D51 2.39450 -0.00131 0.00000 -0.04189 -0.04150 2.35300 D52 0.34570 -0.00173 0.00000 -0.02938 -0.02841 0.31729 D53 2.42965 -0.00129 0.00000 -0.04251 -0.04229 2.38736 D54 0.33261 -0.00053 0.00000 -0.03126 -0.03109 0.30152 D55 -1.71620 -0.00096 0.00000 -0.01876 -0.01799 -1.73419 D56 -0.45738 -0.00265 0.00000 -0.07020 -0.06845 -0.52583 D57 1.67784 -0.00304 0.00000 -0.05224 -0.04929 1.62855 D58 -2.51989 -0.00212 0.00000 -0.05825 -0.05612 -2.57601 Item Value Threshold Converged? Maximum Force 0.006455 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.119429 0.001800 NO RMS Displacement 0.031714 0.001200 NO Predicted change in Energy=-2.135754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692869 1.335415 -0.191322 2 6 0 0.713288 1.351855 -0.275017 3 1 0 -1.364790 2.134029 -0.523594 4 1 0 1.309809 2.168824 -0.680879 5 6 0 -1.117469 -0.086476 -0.269496 6 8 0 -2.186859 -0.672382 -0.217052 7 6 0 1.156402 -0.058143 -0.460204 8 8 0 2.237550 -0.596321 -0.633517 9 8 0 0.022828 -0.898904 -0.451326 10 6 0 -1.305608 1.725207 1.837430 11 6 0 -0.608465 2.931749 1.825088 12 6 0 0.790054 2.882324 1.814813 13 6 0 1.408998 1.637146 1.752802 14 6 0 0.778684 0.429800 2.363553 15 6 0 -0.722766 0.570789 2.575857 16 1 0 -2.396197 1.704397 1.682499 17 1 0 -1.132499 3.886674 1.677791 18 1 0 1.376520 3.804622 1.692979 19 1 0 2.494467 1.567688 1.572782 20 1 0 0.973188 -0.446068 1.668930 21 1 0 -0.933364 0.730801 3.669801 22 1 0 -1.235183 -0.386565 2.285466 23 1 0 1.283221 0.203700 3.339417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408741 0.000000 3 H 1.095294 2.234277 0.000000 4 H 2.223726 1.089954 2.679446 0.000000 5 C 1.485991 2.328196 2.248639 3.338757 0.000000 6 O 2.502781 3.537194 2.940359 4.529269 1.220504 7 C 2.331116 1.489543 3.341563 2.243125 2.282031 8 O 3.537583 2.499458 4.521476 2.917015 3.413006 9 O 2.360509 2.360876 3.336073 3.334661 1.411871 10 C 2.154813 2.945804 2.396889 3.657743 2.785090 11 C 2.573191 2.941689 2.593201 3.246798 3.708915 12 C 2.935398 2.591451 3.266718 2.647207 4.098385 13 C 2.878976 2.162742 3.622537 2.493055 3.666551 14 C 3.084314 2.795803 3.979259 3.546106 3.285557 15 C 2.871032 3.286304 3.530228 4.158294 2.946832 16 H 2.559038 3.691212 2.472899 4.419924 2.941539 17 H 3.193084 3.694008 2.823441 3.805155 4.424712 18 H 3.732284 3.213869 3.901136 2.883659 5.021149 19 H 3.650359 2.575567 4.428250 2.616060 4.379079 20 H 3.067566 2.660640 4.114633 3.531654 2.873612 21 H 3.915567 4.319579 4.442944 5.101780 4.027393 22 H 3.064930 3.657146 3.776376 4.669712 2.575217 23 H 4.201407 3.834999 5.065668 4.474953 4.344165 6 7 8 9 10 6 O 0.000000 7 C 3.407903 0.000000 8 O 4.444617 1.220063 0.000000 9 O 2.233587 1.411364 2.242709 0.000000 10 C 3.278099 3.810636 4.903982 3.726808 0.000000 11 C 4.432992 4.156533 5.156725 4.500499 1.393522 12 C 5.062254 3.735807 4.493388 4.474562 2.393998 13 C 4.705787 2.799143 3.371853 3.634720 2.717352 14 C 4.082741 2.890391 3.487642 3.203173 2.509812 15 C 3.389599 3.625533 4.519480 3.446701 1.489181 16 H 3.049786 4.507625 5.668231 4.145126 1.101736 17 H 5.048475 5.037030 6.066022 5.363737 2.174257 18 H 6.032367 4.427821 5.051956 5.343564 3.396858 19 H 5.489647 2.926905 3.101080 4.036098 3.812534 20 H 3.687010 2.171927 2.631055 2.367220 3.152100 21 H 4.318310 4.695370 5.507676 4.533645 2.117780 22 H 2.692578 3.655988 4.541403 3.055343 2.159925 23 H 5.045537 3.810743 4.163530 4.144160 3.357526 11 12 13 14 15 11 C 0.000000 12 C 1.399429 0.000000 13 C 2.398203 1.391907 0.000000 14 C 2.910992 2.513189 1.492648 0.000000 15 C 2.480091 2.865485 2.521696 1.522926 0.000000 16 H 2.173179 3.399590 3.806438 3.488309 2.209871 17 H 1.099178 2.173409 3.394881 4.009099 3.459696 18 H 2.172447 1.099736 2.168545 3.492349 3.955268 19 H 3.398898 2.166072 1.102485 2.205452 3.514335 20 H 3.733049 3.336617 2.129964 1.134671 2.175494 21 H 2.890104 3.322680 3.159590 2.174395 1.125464 22 H 3.408215 3.874111 3.372067 2.174445 1.124022 23 H 3.648824 3.121323 2.141946 1.121601 2.177558 16 17 18 19 20 16 H 0.000000 17 H 2.521762 0.000000 18 H 4.317921 2.510407 0.000000 19 H 4.893804 4.306229 2.503623 0.000000 20 H 3.997179 4.817329 4.269850 2.525618 0.000000 21 H 2.652761 3.737285 4.323397 4.104619 3.003905 22 H 2.466505 4.317452 4.973739 4.270517 2.293591 23 H 4.305297 4.707547 3.960568 2.539405 1.819024 21 22 23 21 H 0.000000 22 H 1.804435 0.000000 23 H 2.302224 2.793132 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 -0.205109 0.635490 -1.137569 2 6 0 -0.353514 -0.763779 -1.069941 3 1 0 0.196262 1.197815 -1.987487 4 1 0 -0.082150 -1.464069 -1.859850 5 6 0 -1.259183 1.227758 -0.273672 6 8 0 -1.570043 2.361291 0.055109 7 6 0 -1.535780 -1.036433 -0.205855 8 8 0 -2.124106 -2.047843 0.139800 9 8 0 -2.056664 0.190764 0.257409 10 6 0 1.510731 1.241801 0.016338 11 6 0 2.326641 0.403195 -0.740587 12 6 0 2.181240 -0.978846 -0.575588 13 6 0 1.189956 -1.443231 0.284126 14 6 0 0.778004 -0.657394 1.484440 15 6 0 1.135618 0.820211 1.394456 16 1 0 1.469565 2.323085 -0.190907 17 1 0 2.957153 0.803941 -1.546844 18 1 0 2.724103 -1.675564 -1.230800 19 1 0 0.936823 -2.516000 0.307844 20 1 0 -0.347044 -0.759656 1.590688 21 1 0 2.015649 1.034353 2.062558 22 1 0 0.279843 1.438440 1.780289 23 1 0 1.244666 -1.108677 2.399076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191992 0.8975635 0.6865954 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.4050369051 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= 12.670548 Diff= 0.833D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.289235 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.167D-01 DiagD=F ESCF= -1.183751 Diff=-0.895D+00 RMSDP= 0.241D-02. It= 4 PL= 0.411D-02 DiagD=F ESCF= -1.321701 Diff=-0.138D+00 RMSDP= 0.300D-03. It= 5 PL= 0.178D-02 DiagD=F ESCF= -1.282867 Diff= 0.388D-01 RMSDP= 0.122D-03. It= 6 PL= 0.779D-03 DiagD=F ESCF= -1.283248 Diff=-0.382D-03 RMSDP= 0.117D-03. It= 7 PL= 0.127D-03 DiagD=F ESCF= -1.283473 Diff=-0.225D-03 RMSDP= 0.104D-04. It= 8 PL= 0.693D-04 DiagD=F ESCF= -1.283367 Diff= 0.106D-03 RMSDP= 0.633D-05. It= 9 PL= 0.382D-04 DiagD=F ESCF= -1.283368 Diff=-0.732D-06 RMSDP= 0.100D-04. It= 10 PL= 0.108D-04 DiagD=F ESCF= -1.283369 Diff=-0.119D-05 RMSDP= 0.159D-05. It= 11 PL= 0.662D-05 DiagD=F ESCF= -1.283369 Diff= 0.555D-06 RMSDP= 0.117D-05. It= 12 PL= 0.405D-05 DiagD=F ESCF= -1.283369 Diff=-0.223D-07 RMSDP= 0.250D-05. It= 13 PL= 0.418D-06 DiagD=F ESCF= -1.283369 Diff=-0.633D-07 RMSDP= 0.250D-06. It= 14 PL= 0.565D-06 DiagD=F ESCF= -1.283369 Diff= 0.368D-07 RMSDP= 0.188D-06. It= 15 PL= 0.380D-06 DiagD=F ESCF= -1.283369 Diff=-0.520D-09 RMSDP= 0.369D-06. It= 16 PL= 0.102D-06 DiagD=F ESCF= -1.283369 Diff=-0.139D-08 RMSDP= 0.550D-07. Energy= -0.047163857694 NIter= 17. Dipole moment= 2.052798 -0.199240 -0.675268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006796309 -0.001010034 -0.000798026 2 6 0.001411038 -0.002541680 -0.000905826 3 1 0.000974502 -0.001292682 -0.000623066 4 1 0.002119733 0.001749660 0.001643468 5 6 0.000452751 -0.002193899 -0.002502153 6 8 -0.000170152 -0.000119959 -0.000133472 7 6 -0.001675187 0.002317040 -0.006172655 8 8 -0.000370873 -0.001692479 0.000463548 9 8 0.001098042 0.000480087 0.000543898 10 6 0.000055400 0.000667574 0.000446165 11 6 0.004692364 0.003417426 0.003424452 12 6 -0.003758149 0.003526315 0.002392534 13 6 0.000464015 -0.000919768 -0.000354320 14 6 -0.000650445 -0.001046234 -0.006409887 15 6 0.002536525 -0.001999777 -0.001120936 16 1 -0.000159810 -0.000274325 -0.000230569 17 1 0.000073119 0.000054134 -0.000026260 18 1 -0.000147896 0.000032315 -0.000013187 19 1 0.000046588 -0.000319545 -0.000395758 20 1 0.000109399 -0.000059356 0.011190909 21 1 -0.000154891 0.000023035 0.000143741 22 1 -0.000186412 0.000688399 -0.000778954 23 1 0.000036645 0.000513750 0.000216357 ------------------------------------------------------------------- Cartesian Forces: Max 0.011190909 RMS 0.002389456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008927264 RMS 0.002521116 Search for a saddle point. Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.07929 -0.00856 0.00655 0.01275 0.01357 Eigenvalues --- 0.01554 0.01693 0.02094 0.02319 0.02569 Eigenvalues --- 0.02935 0.03250 0.03629 0.04180 0.04507 Eigenvalues --- 0.05279 0.05929 0.06373 0.07083 0.07773 Eigenvalues --- 0.07877 0.08807 0.09867 0.10328 0.10502 Eigenvalues --- 0.11158 0.11414 0.11638 0.12408 0.13772 Eigenvalues --- 0.14893 0.16146 0.17365 0.20091 0.22748 Eigenvalues --- 0.24659 0.26731 0.28935 0.32398 0.33081 Eigenvalues --- 0.33360 0.33811 0.35214 0.35856 0.35928 Eigenvalues --- 0.36759 0.37158 0.37691 0.39263 0.41437 Eigenvalues --- 0.42444 0.44477 0.48821 0.50523 0.52658 Eigenvalues --- 0.63192 0.70112 0.76191 0.86810 1.10157 Eigenvalues --- 1.21525 1.27781 1.975961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17025 -0.00075 -0.00306 0.01789 -0.00315 R6 R7 R8 R9 R10 1 0.30753 0.32687 -0.00546 0.00707 0.12774 R11 R12 R13 R14 R15 1 -0.00194 -0.01016 -0.04284 -0.12524 -0.00861 R16 R17 R18 R19 R20 1 -0.00740 0.15077 0.00116 -0.12917 0.00123 R21 R22 R23 R24 R25 1 -0.03563 -0.00636 0.01713 0.02200 0.00526 R26 R27 A1 A2 A3 1 0.00648 -0.00754 0.05315 0.01956 0.03130 A4 A5 A6 A7 A8 1 0.04276 0.04535 0.03970 0.02304 -0.02698 A9 A10 A11 A12 A13 1 0.00423 0.03264 -0.03799 -0.05067 0.00557 A14 A15 A16 A17 A18 1 -0.02590 0.08104 0.00149 -0.01862 0.03887 A19 A20 A21 A22 A23 1 0.03773 0.05711 0.00985 -0.05727 0.04993 A24 A25 A26 A27 A28 1 -0.05580 0.01323 -0.03418 0.04803 0.03666 A29 A30 A31 A32 A33 1 0.06020 0.05121 -0.05814 -0.00986 -0.04070 A34 A35 A36 A37 A38 1 -0.00350 0.04904 -0.03583 0.04429 -0.05124 A39 A40 A41 D1 D2 1 0.00407 -0.01621 0.16992 -0.00777 -0.25493 D3 D4 D5 D6 D7 1 0.20763 -0.03954 -0.06263 0.01946 0.14653 D8 D9 D10 D11 D12 1 0.22862 0.05863 0.04850 -0.02135 -0.17405 D13 D14 D15 D16 D17 1 -0.18419 -0.25403 0.01053 0.07511 -0.03712 D18 D19 D20 D21 D22 1 -0.04589 -0.05575 -0.01501 0.00310 0.01742 D23 D24 D25 D26 D27 1 -0.18208 -0.11659 -0.02017 0.04533 0.17678 D28 D29 D30 D31 D32 1 0.11878 0.10248 0.02085 -0.03714 -0.05345 D33 D34 D35 D36 D37 1 0.01752 0.06733 -0.05371 -0.00391 0.15847 D38 D39 D40 D41 D42 1 -0.01069 0.11552 -0.05364 -0.15440 -0.09369 D43 D44 D45 D46 D47 1 -0.10044 0.01067 0.07138 0.06463 0.00466 D48 D49 D50 D51 D52 1 0.05334 0.09999 -0.09227 -0.04359 0.00305 D53 D54 D55 D56 D57 1 -0.05872 -0.01004 0.03661 -0.13129 -0.03203 D58 1 -0.08801 RFO step: Lambda0=8.917805688D-05 Lambda=-1.30324121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.186 Iteration 1 RMS(Cart)= 0.02916646 RMS(Int)= 0.00054968 Iteration 2 RMS(Cart)= 0.00095782 RMS(Int)= 0.00018151 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00018151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66213 0.00694 0.00000 0.00994 0.00998 2.67212 R2 2.06980 -0.00215 0.00000 -0.00239 -0.00253 2.06727 R3 2.80812 -0.00074 0.00000 0.00076 0.00078 2.80889 R4 2.05972 0.00084 0.00000 0.00712 0.00718 2.06689 R5 2.81483 -0.00124 0.00000 0.00407 0.00407 2.81889 R6 4.52946 0.00182 0.00000 0.01188 0.01222 4.54168 R7 4.71119 0.00204 0.00000 0.01052 0.01040 4.72159 R8 2.30642 0.00020 0.00000 0.00034 0.00034 2.30676 R9 2.66805 -0.00340 0.00000 -0.00273 -0.00278 2.66527 R10 4.86645 0.00029 0.00000 0.05625 0.05588 4.92233 R11 2.30559 0.00035 0.00000 0.00017 0.00017 2.30576 R12 2.66709 -0.00024 0.00000 -0.01149 -0.01155 2.65554 R13 4.10435 0.00318 0.00000 0.13001 0.13016 4.23451 R14 2.63338 0.00261 0.00000 0.00625 0.00634 2.63972 R15 2.81414 0.00246 0.00000 0.00100 0.00128 2.81543 R16 2.08198 0.00020 0.00000 0.00008 0.00008 2.08206 R17 2.64454 -0.00482 0.00000 -0.01175 -0.01176 2.63278 R18 2.07714 0.00002 0.00000 0.00019 0.00019 2.07734 R19 2.63032 0.00325 0.00000 0.00610 0.00600 2.63632 R20 2.07820 -0.00005 0.00000 0.00039 0.00039 2.07859 R21 2.82070 0.00298 0.00000 0.00074 0.00060 2.82130 R22 2.08340 0.00013 0.00000 -0.00055 -0.00055 2.08285 R23 2.87791 -0.00185 0.00000 -0.00726 -0.00721 2.87070 R24 2.14422 -0.00065 0.00000 -0.02755 -0.02746 2.11676 R25 2.11952 0.00010 0.00000 0.00400 0.00400 2.12352 R26 2.12682 0.00017 0.00000 0.00210 0.00210 2.12892 R27 2.12409 -0.00026 0.00000 0.00476 0.00471 2.12880 A1 2.19667 -0.00033 0.00000 -0.00853 -0.00841 2.18825 A2 1.86842 0.00081 0.00000 -0.00293 -0.00306 1.86536 A3 2.10184 -0.00044 0.00000 0.00562 0.00558 2.10742 A4 2.18604 0.00094 0.00000 -0.00827 -0.00821 2.17783 A5 1.86845 -0.00236 0.00000 -0.00359 -0.00366 1.86479 A6 2.09487 0.00165 0.00000 0.00603 0.00607 2.10094 A7 2.35667 0.00079 0.00000 -0.00126 -0.00126 2.35541 A8 1.90351 -0.00148 0.00000 0.00125 0.00113 1.90463 A9 2.02300 0.00069 0.00000 0.00007 0.00008 2.02308 A10 2.34455 0.00450 0.00000 0.01205 0.01156 2.35611 A11 1.90094 -0.00019 0.00000 0.00207 0.00186 1.90280 A12 1.59290 -0.00711 0.00000 -0.02806 -0.02843 1.56447 A13 2.03739 -0.00428 0.00000 -0.01315 -0.01323 2.02416 A14 1.70643 0.00039 0.00000 -0.02270 -0.02225 1.68418 A15 1.38949 0.00605 0.00000 0.02109 0.02151 1.41099 A16 1.88253 0.00325 0.00000 0.00355 0.00328 1.88581 A17 2.07120 -0.00008 0.00000 -0.00729 -0.00746 2.06374 A18 2.10635 -0.00011 0.00000 0.00169 0.00172 2.10807 A19 2.02920 -0.00018 0.00000 0.00165 0.00170 2.03090 A20 2.05945 -0.00073 0.00000 -0.00075 -0.00082 2.05862 A21 2.11166 0.00040 0.00000 -0.00182 -0.00178 2.10988 A22 2.10150 0.00023 0.00000 0.00207 0.00209 2.10359 A23 2.06725 0.00025 0.00000 -0.00098 -0.00126 2.06599 A24 2.09917 -0.00033 0.00000 0.00038 0.00049 2.09966 A25 2.10386 0.00010 0.00000 -0.00146 -0.00138 2.10248 A26 2.11483 0.00100 0.00000 -0.01686 -0.01703 2.09780 A27 2.09606 -0.00087 0.00000 0.00650 0.00659 2.10265 A28 2.01708 -0.00063 0.00000 0.00843 0.00852 2.02560 A29 1.98066 -0.00238 0.00000 0.00650 0.00629 1.98695 A30 1.87706 0.00345 0.00000 -0.00777 -0.00812 1.86894 A31 1.90615 -0.00128 0.00000 -0.01157 -0.01152 1.89463 A32 1.90266 0.00233 0.00000 0.02191 0.02208 1.92474 A33 1.91863 0.00178 0.00000 -0.01456 -0.01460 1.90403 A34 1.87540 -0.00399 0.00000 0.00594 0.00607 1.88148 A35 1.96981 0.00104 0.00000 -0.00473 -0.00502 1.96478 A36 1.87394 -0.00217 0.00000 -0.00277 -0.00267 1.87127 A37 1.93235 0.00085 0.00000 0.01117 0.01130 1.94365 A38 1.91043 0.00061 0.00000 -0.00173 -0.00167 1.90876 A39 1.91196 -0.00078 0.00000 0.00919 0.00925 1.92121 A40 1.86179 0.00041 0.00000 -0.01205 -0.01216 1.84963 A41 2.06770 0.00461 0.00000 -0.00504 -0.00588 2.06183 D1 0.00360 0.00044 0.00000 0.00488 0.00481 0.00841 D2 -2.59810 -0.00034 0.00000 0.01333 0.01302 -2.58508 D3 2.64051 0.00043 0.00000 -0.00478 -0.00476 2.63575 D4 0.03881 -0.00035 0.00000 0.00367 0.00345 0.04226 D5 3.10621 -0.00015 0.00000 0.00234 0.00232 3.10852 D6 -0.04005 0.00144 0.00000 0.01990 0.01998 -0.02007 D7 -0.50716 -0.00015 0.00000 -0.01142 -0.01140 -0.51857 D8 2.62976 0.00144 0.00000 0.00614 0.00626 2.63603 D9 3.08798 0.00078 0.00000 0.01875 0.01917 3.10714 D10 -0.02546 -0.00081 0.00000 -0.02622 -0.02605 -0.05151 D11 -1.41214 -0.00477 0.00000 -0.03878 -0.03883 -1.45097 D12 0.45258 0.00022 0.00000 0.03175 0.03203 0.48462 D13 -2.66086 -0.00136 0.00000 -0.01323 -0.01318 -2.67404 D14 2.23565 -0.00532 0.00000 -0.02579 -0.02596 2.20969 D15 0.02394 -0.00193 0.00000 -0.03621 -0.03632 -0.01238 D16 -3.12132 -0.00067 0.00000 -0.02242 -0.02243 3.13944 D17 0.00030 0.00174 0.00000 0.03860 0.03859 0.03889 D18 -3.11875 0.00033 0.00000 0.00217 0.00262 -3.11612 D19 1.53201 -0.00375 0.00000 0.01540 0.01528 1.54730 D20 -0.15485 -0.00803 0.00000 0.06088 0.06035 -0.09450 D21 2.20330 -0.00490 0.00000 0.06334 0.06378 2.26708 D22 -2.05731 -0.00893 0.00000 0.05439 0.05446 -2.00285 D23 0.59840 0.00119 0.00000 0.02205 0.02206 0.62046 D24 -2.69839 0.00045 0.00000 0.01853 0.01861 -2.67977 D25 -2.96839 0.00015 0.00000 0.01198 0.01191 -2.95648 D26 0.01801 -0.00059 0.00000 0.00845 0.00846 0.02647 D27 -0.73325 -0.00117 0.00000 -0.00684 -0.00691 -0.74016 D28 1.37355 -0.00124 0.00000 -0.01377 -0.01383 1.35972 D29 -2.88360 -0.00155 0.00000 -0.02380 -0.02392 -2.90752 D30 2.81505 -0.00019 0.00000 0.00267 0.00266 2.81771 D31 -1.36134 -0.00027 0.00000 -0.00427 -0.00426 -1.36560 D32 0.66469 -0.00057 0.00000 -0.01430 -0.01434 0.65035 D33 0.05284 -0.00083 0.00000 0.00117 0.00131 0.05415 D34 3.02341 -0.00068 0.00000 -0.01247 -0.01237 3.01104 D35 -2.93451 -0.00010 0.00000 0.00503 0.00510 -2.92941 D36 0.03606 0.00005 0.00000 -0.00861 -0.00858 0.02748 D37 -0.54595 -0.00107 0.00000 -0.03494 -0.03483 -0.58078 D38 2.96199 0.00068 0.00000 -0.03057 -0.03056 2.93143 D39 2.76714 -0.00118 0.00000 -0.02145 -0.02132 2.74582 D40 -0.00810 0.00057 0.00000 -0.01708 -0.01705 -0.02515 D41 0.36279 0.00116 0.00000 0.04591 0.04582 0.40861 D42 2.46871 0.00498 0.00000 0.07212 0.07195 2.54066 D43 -1.78438 0.00147 0.00000 0.06884 0.06881 -1.71558 D44 -3.12952 -0.00059 0.00000 0.04164 0.04165 -3.08787 D45 -1.02360 0.00324 0.00000 0.06786 0.06778 -0.95582 D46 1.00649 -0.00027 0.00000 0.06457 0.06464 1.07113 D47 0.24707 -0.00046 0.00000 -0.02454 -0.02450 0.22256 D48 -1.83878 0.00120 0.00000 -0.01681 -0.01680 -1.85557 D49 2.40870 0.00080 0.00000 -0.00656 -0.00644 2.40226 D50 -1.84435 -0.00492 0.00000 -0.03419 -0.03407 -1.87841 D51 2.35300 -0.00326 0.00000 -0.02646 -0.02636 2.32664 D52 0.31729 -0.00366 0.00000 -0.01621 -0.01600 0.30129 D53 2.38736 -0.00248 0.00000 -0.04587 -0.04583 2.34153 D54 0.30152 -0.00082 0.00000 -0.03814 -0.03812 0.26340 D55 -1.73419 -0.00122 0.00000 -0.02789 -0.02777 -1.76196 D56 -0.52583 -0.00565 0.00000 -0.06616 -0.06604 -0.59186 D57 1.62855 -0.00500 0.00000 -0.04978 -0.04992 1.57863 D58 -2.57601 -0.00386 0.00000 -0.05168 -0.05150 -2.62751 Item Value Threshold Converged? Maximum Force 0.008927 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.107707 0.001800 NO RMS Displacement 0.029663 0.001200 NO Predicted change in Energy=-2.772526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709001 1.313626 -0.205256 2 6 0 0.702580 1.333969 -0.285815 3 1 0 -1.374017 2.115919 -0.538139 4 1 0 1.292776 2.163271 -0.686093 5 6 0 -1.126416 -0.109534 -0.304117 6 8 0 -2.194065 -0.699965 -0.264252 7 6 0 1.144000 -0.075592 -0.494228 8 8 0 2.219737 -0.627317 -0.659038 9 8 0 0.018571 -0.916682 -0.467650 10 6 0 -1.293787 1.734930 1.833467 11 6 0 -0.594832 2.944152 1.856092 12 6 0 0.797453 2.893842 1.850014 13 6 0 1.415355 1.646645 1.755394 14 6 0 0.781871 0.445774 2.376326 15 6 0 -0.719258 0.574601 2.570512 16 1 0 -2.382089 1.715794 1.662747 17 1 0 -1.119528 3.901709 1.728844 18 1 0 1.385695 3.817141 1.743430 19 1 0 2.495546 1.572204 1.549287 20 1 0 1.014227 -0.427867 1.714906 21 1 0 -0.942488 0.730345 3.663713 22 1 0 -1.230275 -0.387502 2.283711 23 1 0 1.266884 0.260697 3.372946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414023 0.000000 3 H 1.093953 2.233241 0.000000 4 H 2.227153 1.093753 2.671314 0.000000 5 C 1.486402 2.330078 2.251380 3.341264 0.000000 6 O 2.502687 3.539478 2.945623 4.531460 1.220685 7 C 2.333890 1.491694 3.338422 2.251990 2.278615 8 O 3.542694 2.507531 4.522724 2.940642 3.404528 9 O 2.360610 2.359314 3.337804 3.340274 1.410399 10 C 2.162375 2.938981 2.403353 3.636203 2.828309 11 C 2.630743 2.977201 2.650555 3.261218 3.778106 12 C 2.998436 2.646501 3.320199 2.685316 4.166752 13 C 2.909972 2.184571 3.641580 2.498558 3.712998 14 C 3.104904 2.807521 3.991409 3.548131 3.336871 15 C 2.872481 3.279766 3.531017 4.144591 2.982836 16 H 2.539763 3.668496 2.453611 4.384281 2.962615 17 H 3.256908 3.737942 2.897071 3.830574 4.497004 18 H 3.801673 3.278815 3.964307 2.940494 5.091359 19 H 3.662568 2.576642 4.430179 2.606327 4.402495 20 H 3.112769 2.684041 4.153404 3.543499 2.959754 21 H 3.919650 4.320808 4.445401 5.096126 4.059914 22 H 3.059497 3.647171 3.774999 4.657464 2.604786 23 H 4.220938 3.854464 5.070779 4.482886 4.402926 6 7 8 9 10 6 O 0.000000 7 C 3.403734 0.000000 8 O 4.432018 1.220153 0.000000 9 O 2.232509 1.405250 2.228339 0.000000 10 C 3.337610 3.826090 4.913008 3.748129 0.000000 11 C 4.509212 4.203141 5.196448 4.547755 1.396878 12 C 5.131739 3.799093 4.551571 4.527506 2.390948 13 C 4.755361 2.846144 3.412832 3.669275 2.711704 14 C 4.140237 2.939905 3.525964 3.244552 2.502993 15 C 3.440270 3.645149 4.529050 3.463920 1.489860 16 H 3.095895 4.504987 5.661948 4.151107 1.101777 17 H 5.128592 5.087684 6.112671 5.416340 2.176291 18 H 6.103255 4.496544 5.120615 5.400647 3.394604 19 H 5.517619 2.952602 3.129003 4.049443 3.803456 20 H 3.779449 2.240806 2.669953 2.448229 3.165229 21 H 4.363615 4.721381 5.525314 4.550219 2.117168 22 H 2.742013 3.667617 4.540910 3.067513 2.170593 23 H 5.111776 3.883713 4.237145 4.206506 3.331726 11 12 13 14 15 11 C 0.000000 12 C 1.393206 0.000000 13 C 2.394684 1.395082 0.000000 14 C 2.899629 2.504053 1.492967 0.000000 15 C 2.478033 2.863286 2.523939 1.519109 0.000000 16 H 2.177277 3.395931 3.799203 3.483215 2.211643 17 H 1.099279 2.169169 3.392882 3.997254 3.455180 18 H 2.167323 1.099942 2.170732 3.482998 3.953348 19 H 3.395115 2.172714 1.102195 2.211225 3.517538 20 H 3.738919 3.331515 2.113325 1.120140 2.177607 21 H 2.879115 3.316265 3.168707 2.170659 1.126577 22 H 3.418562 3.881622 3.378791 2.179830 1.126515 23 H 3.601078 3.077847 2.135269 1.123719 2.164994 16 17 18 19 20 16 H 0.000000 17 H 2.525203 0.000000 18 H 4.314901 2.506693 0.000000 19 H 4.881066 4.304369 2.511813 0.000000 20 H 4.016586 4.826834 4.261326 2.494397 0.000000 21 H 2.654699 3.719222 4.316971 4.123057 2.994667 22 H 2.477121 4.326370 4.981388 4.273355 2.315805 23 H 4.284518 4.653494 3.913788 2.560350 1.813023 21 22 23 21 H 0.000000 22 H 1.799114 0.000000 23 H 2.277375 2.800428 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 -0.245184 0.653816 -1.126177 2 6 0 -0.349876 -0.755169 -1.069063 3 1 0 0.136472 1.226616 -1.976455 4 1 0 -0.051941 -1.435981 -1.871576 5 6 0 -1.324450 1.202054 -0.263616 6 8 0 -1.675998 2.322152 0.070847 7 6 0 -1.533636 -1.066448 -0.216438 8 8 0 -2.095195 -2.089459 0.139756 9 8 0 -2.073147 0.134701 0.274377 10 6 0 1.489919 1.267258 0.009151 11 6 0 2.349089 0.456779 -0.736650 12 6 0 2.245410 -0.923599 -0.579074 13 6 0 1.249524 -1.421982 0.261211 14 6 0 0.836521 -0.654663 1.473482 15 6 0 1.131475 0.833114 1.388542 16 1 0 1.407833 2.345653 -0.201180 17 1 0 2.978349 0.882377 -1.531201 18 1 0 2.813680 -1.601092 -1.233250 19 1 0 1.004798 -2.496665 0.261776 20 1 0 -0.261752 -0.825404 1.612612 21 1 0 2.006988 1.078913 2.053551 22 1 0 0.260775 1.423589 1.791351 23 1 0 1.366757 -1.084122 2.366319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247518 0.8771200 0.6743279 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 424.7499170844 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= 12.661873 Diff= 0.833D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.317753 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.214356 Diff=-0.897D+00 RMSDP= 0.240D-02. It= 4 PL= 0.371D-02 DiagD=F ESCF= -1.352027 Diff=-0.138D+00 RMSDP= 0.302D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -1.313671 Diff= 0.384D-01 RMSDP= 0.123D-03. It= 6 PL= 0.700D-03 DiagD=F ESCF= -1.314057 Diff=-0.386D-03 RMSDP= 0.117D-03. It= 7 PL= 0.150D-03 DiagD=F ESCF= -1.314279 Diff=-0.222D-03 RMSDP= 0.105D-04. It= 8 PL= 0.587D-04 DiagD=F ESCF= -1.314177 Diff= 0.103D-03 RMSDP= 0.646D-05. It= 9 PL= 0.455D-04 DiagD=F ESCF= -1.314177 Diff=-0.739D-06 RMSDP= 0.997D-05. It= 10 PL= 0.969D-05 DiagD=F ESCF= -1.314179 Diff=-0.115D-05 RMSDP= 0.178D-05. It= 11 PL= 0.731D-05 DiagD=F ESCF= -1.314178 Diff= 0.506D-06 RMSDP= 0.132D-05. It= 12 PL= 0.459D-05 DiagD=F ESCF= -1.314178 Diff=-0.278D-07 RMSDP= 0.299D-05. It= 13 PL= 0.666D-06 DiagD=F ESCF= -1.314178 Diff=-0.875D-07 RMSDP= 0.263D-06. It= 14 PL= 0.717D-06 DiagD=F ESCF= -1.314178 Diff= 0.529D-07 RMSDP= 0.199D-06. It= 15 PL= 0.470D-06 DiagD=F ESCF= -1.314178 Diff=-0.607D-09 RMSDP= 0.411D-06. It= 16 PL= 0.948D-07 DiagD=F ESCF= -1.314178 Diff=-0.168D-08 RMSDP= 0.537D-07. Energy= -0.048296102323 NIter= 17. Dipole moment= 2.071217 -0.143097 -0.719498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195825 0.001022979 0.001647499 2 6 -0.001399946 -0.000466336 -0.001710948 3 1 0.000060942 -0.000911513 -0.000002024 4 1 0.000964585 -0.000751250 0.003002725 5 6 -0.001286565 -0.001294919 0.001446723 6 8 0.000188499 0.000294474 -0.000514313 7 6 0.001381217 0.004810280 0.001274118 8 8 0.001524710 0.000270631 -0.000827678 9 8 -0.003545589 -0.002008708 -0.001605436 10 6 -0.000960431 -0.000049614 -0.000719581 11 6 -0.002433096 0.000145466 0.000741323 12 6 0.003451245 0.000740152 -0.002121277 13 6 -0.002529586 0.000830828 -0.001245184 14 6 0.003201983 0.003573233 -0.001488874 15 6 -0.000946400 -0.002130981 -0.001446744 16 1 -0.000034402 0.000097417 0.000403280 17 1 -0.000096626 0.000048471 0.000044980 18 1 0.000061621 0.000060293 0.000201682 19 1 -0.000348746 -0.000176052 0.000268829 20 1 -0.000058671 -0.006700938 0.004855411 21 1 -0.000010079 0.000243449 -0.000072377 22 1 0.000933668 0.002567476 -0.001809858 23 1 0.000685841 -0.000214839 -0.000322276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700938 RMS 0.001797961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004235064 RMS 0.001005285 Search for a saddle point. Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.08067 -0.00726 0.00669 0.01276 0.01414 Eigenvalues --- 0.01590 0.01738 0.02091 0.02318 0.02593 Eigenvalues --- 0.02939 0.03271 0.03675 0.04176 0.04613 Eigenvalues --- 0.05274 0.06134 0.06547 0.07072 0.07748 Eigenvalues --- 0.07915 0.08845 0.09983 0.10289 0.10549 Eigenvalues --- 0.11128 0.11386 0.11659 0.12470 0.14368 Eigenvalues --- 0.14868 0.16295 0.17284 0.20077 0.22750 Eigenvalues --- 0.24668 0.26646 0.28942 0.32385 0.33059 Eigenvalues --- 0.33352 0.33784 0.35192 0.35855 0.35946 Eigenvalues --- 0.36750 0.37148 0.37710 0.39304 0.41411 Eigenvalues --- 0.42544 0.44554 0.48870 0.50402 0.52702 Eigenvalues --- 0.63262 0.69889 0.76099 0.86703 1.09740 Eigenvalues --- 1.21527 1.27776 1.975371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16874 -0.00162 -0.00375 0.01560 -0.00237 R6 R7 R8 R9 R10 1 0.30037 0.31232 -0.00539 0.00767 0.09757 R11 R12 R13 R14 R15 1 -0.00245 -0.00862 -0.11518 -0.12543 -0.00706 R16 R17 R18 R19 R20 1 -0.00728 0.14839 0.00116 -0.12827 0.00122 R21 R22 R23 R24 R25 1 -0.03546 -0.00603 0.01694 0.02425 0.00350 R26 R27 A1 A2 A3 1 0.00516 -0.00689 0.05459 0.02044 0.03236 A4 A5 A6 A7 A8 1 0.04793 0.04515 0.04042 0.02321 -0.02726 A9 A10 A11 A12 A13 1 0.00331 0.03022 -0.03776 -0.05421 0.00753 A14 A15 A16 A17 A18 1 -0.00414 0.06748 0.00255 -0.01580 0.03750 A19 A20 A21 A22 A23 1 0.03714 0.05781 0.00938 -0.05741 0.05196 A24 A25 A26 A27 A28 1 -0.05572 0.01198 -0.02725 0.04376 0.03401 A29 A30 A31 A32 A33 1 0.06095 0.05153 -0.05332 -0.03005 -0.03074 A34 A35 A36 A37 A38 1 -0.00034 0.04817 -0.03343 0.03808 -0.04566 A39 A40 A41 D1 D2 1 -0.00432 -0.00914 0.19703 -0.00632 -0.25640 D3 D4 D5 D6 D7 1 0.20892 -0.04115 -0.06428 0.01291 0.14704 D8 D9 D10 D11 D12 1 0.22423 0.05930 0.05811 0.00312 -0.18021 D13 D14 D15 D16 D17 1 -0.18141 -0.23639 0.02326 0.08377 -0.05152 D18 D19 D20 D21 D22 1 -0.05210 -0.07881 -0.05909 -0.03738 -0.02588 D23 D24 D25 D26 D27 1 -0.18490 -0.12064 -0.02543 0.03882 0.16885 D28 D29 D30 D31 D32 1 0.11911 0.10892 0.01552 -0.03421 -0.04441 D33 D34 D35 D36 D37 1 0.01929 0.07072 -0.05100 0.00042 0.16686 D38 D39 D40 D41 D42 1 0.00212 0.12276 -0.04198 -0.17300 -0.13516 D43 D44 D45 D46 D47 1 -0.13556 -0.01252 0.02532 0.02492 0.02055 D48 D49 D50 D51 D52 1 0.06263 0.10254 -0.06600 -0.02392 0.01600 D53 D54 D55 D56 D57 1 -0.02922 0.01286 0.05277 -0.09442 -0.00399 D58 1 -0.05857 RFO step: Lambda0=8.033245563D-05 Lambda=-8.38675984D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.02954364 RMS(Int)= 0.00138180 Iteration 2 RMS(Cart)= 0.00197838 RMS(Int)= 0.00050170 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00050169 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00050169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67212 -0.00018 0.00000 -0.01386 -0.01389 2.65823 R2 2.06727 -0.00003 0.00000 0.00079 0.00065 2.06792 R3 2.80889 0.00098 0.00000 0.00153 0.00138 2.81027 R4 2.06689 0.00031 0.00000 0.01068 0.01055 2.07744 R5 2.81889 -0.00101 0.00000 -0.00607 -0.00600 2.81289 R6 4.54168 -0.00156 0.00000 0.02191 0.02221 4.56389 R7 4.72159 -0.00298 0.00000 -0.00112 -0.00084 4.72075 R8 2.30676 -0.00032 0.00000 -0.00016 -0.00016 2.30660 R9 2.66527 -0.00003 0.00000 0.00181 0.00169 2.66696 R10 4.92233 -0.00054 0.00000 0.01836 0.01687 4.93920 R11 2.30576 0.00133 0.00000 0.00136 0.00136 2.30712 R12 2.65554 0.00420 0.00000 0.00480 0.00475 2.66028 R13 4.23451 0.00247 0.00000 0.09210 0.09301 4.32752 R14 2.63972 0.00024 0.00000 -0.00524 -0.00520 2.63452 R15 2.81543 -0.00044 0.00000 -0.00272 -0.00247 2.81296 R16 2.08206 -0.00003 0.00000 -0.00042 -0.00042 2.08163 R17 2.63278 0.00265 0.00000 0.01121 0.01121 2.64399 R18 2.07734 0.00008 0.00000 -0.00014 -0.00014 2.07720 R19 2.63632 0.00023 0.00000 -0.00664 -0.00668 2.62964 R20 2.07859 0.00006 0.00000 -0.00003 -0.00003 2.07856 R21 2.82130 -0.00033 0.00000 -0.00172 -0.00162 2.81968 R22 2.08285 -0.00038 0.00000 -0.00035 -0.00035 2.08250 R23 2.87070 0.00075 0.00000 0.00559 0.00577 2.87647 R24 2.11676 0.00199 0.00000 0.02034 0.02078 2.13754 R25 2.12352 0.00005 0.00000 0.00194 0.00194 2.12546 R26 2.12892 -0.00003 0.00000 0.00148 0.00148 2.13040 R27 2.12880 -0.00223 0.00000 -0.00248 -0.00266 2.12615 A1 2.18825 -0.00032 0.00000 0.00321 0.00323 2.19148 A2 1.86536 0.00096 0.00000 -0.00439 -0.00446 1.86090 A3 2.10742 -0.00108 0.00000 0.00055 0.00048 2.10790 A4 2.17783 0.00039 0.00000 0.00531 0.00495 2.18278 A5 1.86479 0.00018 0.00000 0.01073 0.01080 1.87559 A6 2.10094 -0.00072 0.00000 -0.00539 -0.00533 2.09561 A7 2.35541 0.00014 0.00000 -0.00160 -0.00162 2.35379 A8 1.90463 -0.00050 0.00000 0.00160 0.00164 1.90627 A9 2.02308 0.00037 0.00000 -0.00002 -0.00004 2.02304 A10 2.35611 -0.00038 0.00000 -0.00287 -0.00286 2.35325 A11 1.90280 -0.00027 0.00000 -0.00522 -0.00533 1.89748 A12 1.56447 0.00175 0.00000 0.03728 0.03679 1.60126 A13 2.02416 0.00067 0.00000 0.00836 0.00829 2.03245 A14 1.68418 -0.00122 0.00000 -0.03376 -0.03439 1.64978 A15 1.41099 0.00097 0.00000 0.01736 0.01957 1.43056 A16 1.88581 -0.00034 0.00000 -0.00252 -0.00249 1.88332 A17 2.06374 -0.00003 0.00000 -0.00149 -0.00149 2.06225 A18 2.10807 0.00003 0.00000 0.00350 0.00345 2.11152 A19 2.03090 0.00005 0.00000 0.00047 0.00049 2.03139 A20 2.05862 -0.00050 0.00000 0.00175 0.00184 2.06046 A21 2.10988 0.00010 0.00000 0.00122 0.00119 2.11107 A22 2.10359 0.00038 0.00000 -0.00264 -0.00268 2.10091 A23 2.06599 -0.00059 0.00000 0.00124 0.00126 2.06725 A24 2.09966 0.00032 0.00000 -0.00277 -0.00276 2.09690 A25 2.10248 0.00039 0.00000 0.00209 0.00206 2.10454 A26 2.09780 0.00171 0.00000 -0.00389 -0.00399 2.09381 A27 2.10265 -0.00060 0.00000 0.00716 0.00714 2.10979 A28 2.02560 -0.00104 0.00000 0.00108 0.00113 2.02673 A29 1.98695 -0.00170 0.00000 -0.00013 -0.00003 1.98692 A30 1.86894 0.00203 0.00000 0.00518 0.00378 1.87272 A31 1.89463 0.00015 0.00000 -0.01007 -0.00980 1.88482 A32 1.92474 -0.00058 0.00000 0.02980 0.03080 1.95554 A33 1.90403 0.00115 0.00000 -0.01232 -0.01313 1.89090 A34 1.88148 -0.00104 0.00000 -0.01351 -0.01321 1.86826 A35 1.96478 0.00166 0.00000 0.00634 0.00602 1.97080 A36 1.87127 -0.00096 0.00000 -0.00391 -0.00367 1.86760 A37 1.94365 -0.00091 0.00000 0.00250 0.00269 1.94634 A38 1.90876 -0.00036 0.00000 -0.01081 -0.01084 1.89792 A39 1.92121 -0.00027 0.00000 0.01263 0.01274 1.93394 A40 1.84963 0.00078 0.00000 -0.00857 -0.00897 1.84066 A41 2.06183 -0.00424 0.00000 -0.07304 -0.07351 1.98832 D1 0.00841 0.00043 0.00000 0.01195 0.01189 0.02030 D2 -2.58508 0.00095 0.00000 -0.00546 -0.00566 -2.59075 D3 2.63575 -0.00070 0.00000 0.01050 0.01018 2.64593 D4 0.04226 -0.00018 0.00000 -0.00690 -0.00738 0.03488 D5 3.10852 0.00080 0.00000 0.00716 0.00724 3.11576 D6 -0.02007 -0.00032 0.00000 0.00892 0.00951 -0.01056 D7 -0.51857 -0.00004 0.00000 0.00684 0.00670 -0.51186 D8 2.63603 -0.00116 0.00000 0.00859 0.00897 2.64500 D9 3.10714 -0.00094 0.00000 -0.01814 -0.01824 3.08891 D10 -0.05151 0.00070 0.00000 0.00295 0.00315 -0.04836 D11 -1.45097 -0.00097 0.00000 -0.02888 -0.03043 -1.48140 D12 0.48462 -0.00085 0.00000 -0.03834 -0.03827 0.44635 D13 -2.67404 0.00079 0.00000 -0.01725 -0.01688 -2.69091 D14 2.20969 -0.00087 0.00000 -0.04908 -0.05046 2.15923 D15 -0.01238 0.00077 0.00000 -0.00690 -0.00738 -0.01976 D16 3.13944 -0.00011 0.00000 -0.00551 -0.00558 3.13386 D17 0.03889 -0.00089 0.00000 0.00226 0.00245 0.04134 D18 -3.11612 0.00039 0.00000 0.01875 0.01930 -3.09683 D19 1.54730 0.00138 0.00000 0.04941 0.04949 1.59679 D20 -0.09450 -0.00091 0.00000 0.07463 0.07511 -0.01939 D21 2.26708 -0.00115 0.00000 0.07394 0.07378 2.34086 D22 -2.00285 -0.00027 0.00000 0.08748 0.08701 -1.91584 D23 0.62046 -0.00034 0.00000 -0.00207 -0.00218 0.61828 D24 -2.67977 -0.00045 0.00000 0.00007 0.00007 -2.67971 D25 -2.95648 -0.00020 0.00000 0.00436 0.00424 -2.95224 D26 0.02647 -0.00031 0.00000 0.00649 0.00649 0.03296 D27 -0.74016 0.00031 0.00000 0.01896 0.01902 -0.72114 D28 1.35972 0.00023 0.00000 0.00679 0.00676 1.36647 D29 -2.90752 0.00011 0.00000 -0.00442 -0.00468 -2.91220 D30 2.81771 0.00018 0.00000 0.01203 0.01212 2.82983 D31 -1.36560 0.00010 0.00000 -0.00014 -0.00013 -1.36574 D32 0.65035 -0.00001 0.00000 -0.01135 -0.01157 0.63878 D33 0.05415 -0.00092 0.00000 -0.00583 -0.00577 0.04838 D34 3.01104 -0.00019 0.00000 -0.00222 -0.00208 3.00895 D35 -2.92941 -0.00078 0.00000 -0.00832 -0.00836 -2.93777 D36 0.02748 -0.00005 0.00000 -0.00471 -0.00468 0.02281 D37 -0.58078 0.00046 0.00000 -0.00448 -0.00428 -0.58507 D38 2.93143 0.00045 0.00000 -0.01829 -0.01816 2.91327 D39 2.74582 -0.00027 0.00000 -0.00757 -0.00746 2.73837 D40 -0.02515 -0.00028 0.00000 -0.02138 -0.02133 -0.04648 D41 0.40861 0.00026 0.00000 0.02164 0.02127 0.42988 D42 2.54066 -0.00012 0.00000 0.06302 0.06338 2.60404 D43 -1.71558 -0.00019 0.00000 0.04483 0.04500 -1.67058 D44 -3.08787 0.00032 0.00000 0.03617 0.03581 -3.05206 D45 -0.95582 -0.00005 0.00000 0.07756 0.07792 -0.87789 D46 1.07113 -0.00013 0.00000 0.05936 0.05954 1.13067 D47 0.22256 -0.00027 0.00000 -0.02586 -0.02574 0.19682 D48 -1.85557 0.00013 0.00000 -0.01771 -0.01766 -1.87323 D49 2.40226 -0.00044 0.00000 -0.00830 -0.00771 2.39455 D50 -1.87841 -0.00129 0.00000 -0.05418 -0.05380 -1.93221 D51 2.32664 -0.00089 0.00000 -0.04603 -0.04572 2.28092 D52 0.30129 -0.00147 0.00000 -0.03662 -0.03577 0.26552 D53 2.34153 -0.00038 0.00000 -0.04787 -0.04767 2.29386 D54 0.26340 0.00002 0.00000 -0.03973 -0.03959 0.22381 D55 -1.76196 -0.00056 0.00000 -0.03032 -0.02964 -1.79159 D56 -0.59186 0.00043 0.00000 -0.07107 -0.06968 -0.66154 D57 1.57863 -0.00070 0.00000 -0.04920 -0.04712 1.53152 D58 -2.62751 -0.00026 0.00000 -0.05517 -0.05360 -2.68111 Item Value Threshold Converged? Maximum Force 0.004235 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.134917 0.001800 NO RMS Displacement 0.030793 0.001200 NO Predicted change in Energy=-1.281931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704464 1.348035 -0.209964 2 6 0 0.699877 1.343143 -0.290783 3 1 0 -1.358563 2.157756 -0.547590 4 1 0 1.312446 2.164709 -0.688689 5 6 0 -1.140758 -0.070730 -0.301151 6 8 0 -2.217440 -0.644527 -0.264025 7 6 0 1.131454 -0.068698 -0.480866 8 8 0 2.204466 -0.624965 -0.653337 9 8 0 -0.006224 -0.897189 -0.447935 10 6 0 -1.296676 1.708062 1.824474 11 6 0 -0.604881 2.918334 1.840371 12 6 0 0.793630 2.877071 1.832783 13 6 0 1.419697 1.637030 1.750699 14 6 0 0.795116 0.442930 2.391335 15 6 0 -0.713022 0.555558 2.563983 16 1 0 -2.384187 1.678782 1.651614 17 1 0 -1.133447 3.873447 1.711399 18 1 0 1.372992 3.805086 1.718918 19 1 0 2.496147 1.560536 1.527463 20 1 0 1.085621 -0.459973 1.775017 21 1 0 -0.941686 0.714836 3.656358 22 1 0 -1.220006 -0.410522 2.289166 23 1 0 1.258845 0.311450 3.407561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406673 0.000000 3 H 1.094296 2.228613 0.000000 4 H 2.228016 1.099336 2.674742 0.000000 5 C 1.487132 2.321008 2.252625 3.341494 0.000000 6 O 2.502464 3.530196 2.944634 4.531252 1.220601 7 C 2.334762 1.488518 3.340918 2.250345 2.279308 8 O 3.542765 2.503734 4.522156 2.929032 3.409066 9 O 2.363304 2.354223 3.342371 3.342465 1.411293 10 C 2.149249 2.931501 2.415106 3.651306 2.776093 11 C 2.584498 2.953885 2.617035 3.261938 3.715883 12 C 2.958893 2.621308 3.288696 2.671039 4.121293 13 C 2.905129 2.184527 3.643078 2.498112 3.698981 14 C 3.136034 2.830761 4.026939 3.566329 3.355731 15 C 2.884939 3.281199 3.558882 4.155931 2.963813 16 H 2.529098 3.660192 2.473422 4.402072 2.901758 17 H 3.202087 3.711098 2.845576 3.829178 4.427972 18 H 3.751467 3.248561 3.913074 2.913946 5.041980 19 H 3.647974 2.565125 4.418292 2.584086 4.385423 20 H 3.226988 2.769035 4.268611 3.606973 3.068998 21 H 3.925004 4.320812 4.464188 5.105162 4.039631 22 H 3.099026 3.662981 3.829156 4.681106 2.613710 23 H 4.244476 3.880024 5.089488 4.496299 4.433813 6 7 8 9 10 6 O 0.000000 7 C 3.404950 0.000000 8 O 4.439054 1.220874 0.000000 9 O 2.233190 1.407762 2.236838 0.000000 10 C 3.277851 3.790420 4.882679 3.690047 0.000000 11 C 4.441037 4.162374 5.163911 4.489204 1.394128 12 C 5.085745 3.760937 4.520565 4.481794 2.395001 13 C 4.742719 2.823557 3.392915 3.645478 2.718303 14 C 4.160407 2.936737 3.520893 3.240296 2.509479 15 C 3.420688 3.614263 4.500724 3.417849 1.488553 16 H 3.015832 4.467761 5.628124 4.086373 1.101552 17 H 5.048705 5.047406 6.080242 5.356522 2.174470 18 H 6.051638 4.461345 5.093555 5.358067 3.396436 19 H 5.503602 2.924068 3.101190 4.025478 3.807294 20 H 3.886125 2.290023 2.678794 2.514915 3.221516 21 H 4.341061 4.693448 5.501527 4.507653 2.113839 22 H 2.751075 3.649559 4.520101 3.033453 2.170303 23 H 5.145774 3.909042 4.273402 4.233918 3.314721 11 12 13 14 15 11 C 0.000000 12 C 1.399140 0.000000 13 C 2.397644 1.391546 0.000000 14 C 2.896753 2.497404 1.492109 0.000000 15 C 2.473463 2.862530 2.525768 1.522161 0.000000 16 H 2.176706 3.401064 3.805403 3.490342 2.210620 17 H 1.099207 2.172815 3.394356 3.993759 3.451382 18 H 2.170958 1.099926 2.168792 3.477093 3.952850 19 H 3.399691 2.173718 1.102012 2.211068 3.518966 20 H 3.778231 3.350292 2.123587 1.131139 2.211084 21 H 2.875178 3.318434 3.171452 2.165802 1.127359 22 H 3.414833 3.882175 3.383851 2.190785 1.125108 23 H 3.567268 3.046106 2.127963 1.124743 2.158581 16 17 18 19 20 16 H 0.000000 17 H 2.526752 0.000000 18 H 4.317649 2.507382 0.000000 19 H 4.883345 4.307823 2.517169 0.000000 20 H 4.077876 4.868967 4.275098 2.476555 0.000000 21 H 2.651226 3.714358 4.319844 4.131113 3.004928 22 H 2.475274 4.323621 4.981985 4.274933 2.362776 23 H 4.269031 4.613875 3.882014 2.574083 1.813919 21 22 23 21 H 0.000000 22 H 1.792514 0.000000 23 H 2.250990 2.813673 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 -0.237649 0.655668 -1.138330 2 6 0 -0.356555 -0.744878 -1.083021 3 1 0 0.138098 1.229307 -1.991112 4 1 0 -0.067617 -1.435520 -1.888048 5 6 0 -1.302728 1.208050 -0.259670 6 8 0 -1.644119 2.330121 0.078377 7 6 0 -1.521916 -1.060199 -0.212279 8 8 0 -2.086899 -2.086477 0.131354 9 8 0 -2.046795 0.144107 0.293626 10 6 0 1.457357 1.270429 0.031412 11 6 0 2.309489 0.479190 -0.737616 12 6 0 2.215467 -0.910471 -0.604964 13 6 0 1.240343 -1.431135 0.240281 14 6 0 0.852371 -0.690326 1.476028 15 6 0 1.116830 0.806973 1.404379 16 1 0 1.362352 2.351391 -0.158097 17 1 0 2.929208 0.921151 -1.530632 18 1 0 2.779370 -1.569325 -1.281546 19 1 0 0.985019 -2.502903 0.216745 20 1 0 -0.236677 -0.919906 1.677876 21 1 0 1.998701 1.050984 2.062940 22 1 0 0.252908 1.386374 1.833098 23 1 0 1.443082 -1.113374 2.334596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159714 0.8906026 0.6834961 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 425.4878631548 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= 12.612157 Diff= 0.828D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.326214 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.217997 Diff=-0.892D+00 RMSDP= 0.240D-02. It= 4 PL= 0.423D-02 DiagD=F ESCF= -1.355386 Diff=-0.137D+00 RMSDP= 0.307D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.316791 Diff= 0.386D-01 RMSDP= 0.133D-03. It= 6 PL= 0.775D-03 DiagD=F ESCF= -1.317215 Diff=-0.423D-03 RMSDP= 0.144D-03. It= 7 PL= 0.148D-03 DiagD=F ESCF= -1.317517 Diff=-0.303D-03 RMSDP= 0.241D-04. It= 8 PL= 0.738D-04 DiagD=F ESCF= -1.317387 Diff= 0.130D-03 RMSDP= 0.176D-04. It= 9 PL= 0.493D-04 DiagD=F ESCF= -1.317392 Diff=-0.497D-05 RMSDP= 0.341D-04. It= 10 PL= 0.117D-04 DiagD=F ESCF= -1.317404 Diff=-0.120D-04 RMSDP= 0.470D-05. It= 11 PL= 0.115D-04 DiagD=F ESCF= -1.317398 Diff= 0.621D-05 RMSDP= 0.354D-05. 3-point extrapolation. It= 12 PL= 0.811D-05 DiagD=F ESCF= -1.317398 Diff=-0.197D-06 RMSDP= 0.838D-05. It= 13 PL= 0.298D-04 DiagD=F ESCF= -1.317398 Diff=-0.107D-06 RMSDP= 0.417D-05. It= 14 PL= 0.883D-05 DiagD=F ESCF= -1.317398 Diff= 0.209D-06 RMSDP= 0.315D-05. It= 15 PL= 0.676D-05 DiagD=F ESCF= -1.317398 Diff=-0.156D-06 RMSDP= 0.916D-05. It= 16 PL= 0.131D-05 DiagD=F ESCF= -1.317399 Diff=-0.762D-06 RMSDP= 0.204D-06. It= 17 PL= 0.827D-06 DiagD=F ESCF= -1.317398 Diff= 0.552D-06 RMSDP= 0.153D-06. It= 18 PL= 0.585D-06 DiagD=F ESCF= -1.317398 Diff=-0.371D-09 RMSDP= 0.252D-06. It= 19 PL= 0.194D-06 DiagD=F ESCF= -1.317398 Diff=-0.726D-09 RMSDP= 0.506D-07. Energy= -0.048414437165 NIter= 20. Dipole moment= 2.055322 -0.144390 -0.708122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004345937 -0.002779077 -0.001336412 2 6 0.007993715 0.004133493 -0.003383002 3 1 0.000005665 -0.000910554 0.000368307 4 1 -0.001317873 -0.003153856 0.004121647 5 6 -0.001533752 -0.002724333 0.000931245 6 8 -0.000063297 -0.000023226 -0.000574737 7 6 0.000298157 0.002510774 -0.000402547 8 8 -0.000936787 0.000033723 0.000338337 9 8 -0.001652515 -0.001010832 -0.001281541 10 6 -0.000696979 0.000345042 -0.000020418 11 6 0.003559176 0.003289396 0.002812806 12 6 -0.002157420 0.004072275 -0.000512135 13 6 -0.002601941 -0.000626199 -0.001102335 14 6 0.004282378 -0.001101718 -0.003349629 15 6 0.001561380 -0.003886542 -0.000959983 16 1 -0.000375530 0.000097705 0.000476141 17 1 0.000106844 0.000080499 -0.000241398 18 1 -0.000174684 0.000044218 -0.000065123 19 1 -0.000048787 0.000173211 0.000924871 20 1 -0.004495524 -0.000255950 0.006744703 21 1 -0.000200860 0.000477350 -0.000005063 22 1 0.001735892 0.001810556 -0.003058315 23 1 0.001058679 -0.000595955 -0.000425421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007993715 RMS 0.002316344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007239807 RMS 0.002107907 Search for a saddle point. Step number 20 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.08039 -0.00433 0.00951 0.01279 0.01428 Eigenvalues --- 0.01594 0.01737 0.02095 0.02354 0.02599 Eigenvalues --- 0.02946 0.03265 0.03717 0.04196 0.04682 Eigenvalues --- 0.05311 0.06132 0.06584 0.07113 0.07770 Eigenvalues --- 0.07919 0.08844 0.10034 0.10319 0.10639 Eigenvalues --- 0.11137 0.11394 0.11688 0.12480 0.14439 Eigenvalues --- 0.14845 0.16316 0.17301 0.20058 0.22719 Eigenvalues --- 0.24627 0.26695 0.28964 0.32382 0.33055 Eigenvalues --- 0.33338 0.33787 0.35193 0.35861 0.35969 Eigenvalues --- 0.36749 0.37141 0.37683 0.39277 0.41479 Eigenvalues --- 0.42583 0.44550 0.48678 0.50323 0.52635 Eigenvalues --- 0.63085 0.69886 0.76040 0.86410 1.09367 Eigenvalues --- 1.21526 1.27777 1.959551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16995 -0.00187 -0.00394 0.01740 -0.00323 R6 R7 R8 R9 R10 1 0.30909 0.31082 -0.00535 0.00690 0.10909 R11 R12 R13 R14 R15 1 -0.00218 -0.00739 -0.07676 -0.12611 -0.00707 R16 R17 R18 R19 R20 1 -0.00731 0.14911 0.00113 -0.12853 0.00120 R21 R22 R23 R24 R25 1 -0.03548 -0.00613 0.01701 0.02536 0.00449 R26 R27 A1 A2 A3 1 0.00586 -0.00683 0.05478 0.02033 0.03263 A4 A5 A6 A7 A8 1 0.04652 0.04602 0.03756 0.02306 -0.02768 A9 A10 A11 A12 A13 1 0.00371 0.02975 -0.03843 -0.04679 0.00868 A14 A15 A16 A17 A18 1 -0.01263 0.07150 0.00260 -0.01723 0.03814 A19 A20 A21 A22 A23 1 0.03709 0.05781 0.00951 -0.05771 0.05190 A24 A25 A26 A27 A28 1 -0.05641 0.01232 -0.02843 0.04490 0.03346 A29 A30 A31 A32 A33 1 0.06062 0.05236 -0.05791 -0.02442 -0.03368 A34 A35 A36 A37 A38 1 -0.00188 0.04940 -0.03541 0.03943 -0.04806 A39 A40 A41 D1 D2 1 -0.00212 -0.01184 0.17541 -0.00314 -0.25851 D3 D4 D5 D6 D7 1 0.21213 -0.04324 -0.06196 0.01767 0.14897 D8 D9 D10 D11 D12 1 0.22860 0.05613 0.05646 -0.00385 -0.18708 D13 D14 D15 D16 D17 1 -0.18674 -0.24706 0.01742 0.07992 -0.04634 D18 D19 D20 D21 D22 1 -0.04616 -0.06621 -0.02757 -0.00575 0.00587 D23 D24 D25 D26 D27 1 -0.18297 -0.11864 -0.02314 0.04119 0.17270 D28 D29 D30 D31 D32 1 0.11913 0.10509 0.01911 -0.03445 -0.04850 D33 D34 D35 D36 D37 1 0.01784 0.06764 -0.05229 -0.00248 0.16065 D38 D39 D40 D41 D42 1 -0.00855 0.11797 -0.05122 -0.16099 -0.11175 D43 D44 D45 D46 D47 1 -0.11624 0.00347 0.05272 0.04822 0.00884 D48 D49 D50 D51 D52 1 0.05461 0.09807 -0.08745 -0.04168 0.00178 D53 D54 D55 D56 D57 1 -0.04943 -0.00366 0.03980 -0.12815 -0.02971 D58 1 -0.08592 RFO step: Lambda0=5.343003637D-06 Lambda=-4.88308657D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.02544833 RMS(Int)= 0.00059029 Iteration 2 RMS(Cart)= 0.00091711 RMS(Int)= 0.00020586 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00020586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65823 0.00703 0.00000 0.01038 0.01046 2.66869 R2 2.06792 -0.00152 0.00000 0.00016 -0.00005 2.06787 R3 2.81027 0.00005 0.00000 -0.00215 -0.00217 2.80810 R4 2.07744 -0.00438 0.00000 -0.01689 -0.01680 2.06064 R5 2.81289 -0.00183 0.00000 0.00434 0.00439 2.81728 R6 4.56389 0.00161 0.00000 0.00262 0.00309 4.56698 R7 4.72075 -0.00041 0.00000 0.02029 0.02011 4.74086 R8 2.30660 0.00005 0.00000 0.00038 0.00038 2.30698 R9 2.66696 -0.00301 0.00000 -0.00387 -0.00396 2.66300 R10 4.93920 -0.00177 0.00000 -0.00562 -0.00610 4.93309 R11 2.30712 -0.00089 0.00000 -0.00027 -0.00027 2.30685 R12 2.66028 0.00288 0.00000 -0.00601 -0.00610 2.65418 R13 4.32752 0.00107 0.00000 0.08693 0.08712 4.41463 R14 2.63452 0.00287 0.00000 0.00432 0.00435 2.63887 R15 2.81296 0.00305 0.00000 0.00209 0.00239 2.81534 R16 2.08163 0.00029 0.00000 0.00073 0.00073 2.08236 R17 2.64399 -0.00350 0.00000 -0.00679 -0.00676 2.63724 R18 2.07720 0.00005 0.00000 0.00011 0.00011 2.07731 R19 2.62964 0.00330 0.00000 0.00406 0.00406 2.63370 R20 2.07856 -0.00005 0.00000 -0.00052 -0.00052 2.07804 R21 2.81968 0.00224 0.00000 0.00236 0.00224 2.82191 R22 2.08250 -0.00025 0.00000 0.00018 0.00018 2.08268 R23 2.87647 -0.00208 0.00000 -0.00204 -0.00205 2.87442 R24 2.13754 -0.00091 0.00000 -0.01866 -0.01857 2.11897 R25 2.12546 0.00012 0.00000 0.00192 0.00192 2.12738 R26 2.13040 0.00010 0.00000 0.00186 0.00186 2.13226 R27 2.12615 -0.00180 0.00000 0.00366 0.00360 2.12974 A1 2.19148 -0.00048 0.00000 0.00109 0.00111 2.19259 A2 1.86090 0.00251 0.00000 0.00795 0.00789 1.86879 A3 2.10790 -0.00178 0.00000 -0.00196 -0.00198 2.10592 A4 2.18278 0.00167 0.00000 -0.01962 -0.01960 2.16318 A5 1.87559 -0.00361 0.00000 -0.01490 -0.01501 1.86058 A6 2.09561 0.00207 0.00000 0.01724 0.01683 2.11244 A7 2.35379 0.00111 0.00000 0.00003 0.00007 2.35386 A8 1.90627 -0.00210 0.00000 -0.00288 -0.00296 1.90330 A9 2.02304 0.00098 0.00000 0.00281 0.00285 2.02589 A10 2.35325 0.00214 0.00000 -0.00049 -0.00063 2.35262 A11 1.89748 0.00089 0.00000 0.00850 0.00850 1.90597 A12 1.60126 -0.00489 0.00000 -0.01433 -0.01503 1.58624 A13 2.03245 -0.00303 0.00000 -0.00796 -0.00790 2.02455 A14 1.64978 0.00052 0.00000 -0.01928 -0.01900 1.63078 A15 1.43056 0.00493 0.00000 0.03043 0.03093 1.46150 A16 1.88332 0.00232 0.00000 0.00027 0.00002 1.88334 A17 2.06225 0.00055 0.00000 0.00966 0.00957 2.07182 A18 2.11152 -0.00040 0.00000 -0.00432 -0.00429 2.10723 A19 2.03139 -0.00032 0.00000 -0.00213 -0.00209 2.02929 A20 2.06046 -0.00118 0.00000 0.00097 0.00093 2.06139 A21 2.11107 0.00060 0.00000 -0.00182 -0.00181 2.10926 A22 2.10091 0.00048 0.00000 0.00148 0.00150 2.10242 A23 2.06725 -0.00062 0.00000 -0.00550 -0.00556 2.06168 A24 2.09690 0.00008 0.00000 0.00388 0.00392 2.10082 A25 2.10454 0.00060 0.00000 0.00150 0.00153 2.10607 A26 2.09381 0.00298 0.00000 0.00253 0.00239 2.09621 A27 2.10979 -0.00165 0.00000 0.00081 0.00085 2.11064 A28 2.02673 -0.00159 0.00000 0.00005 0.00009 2.02682 A29 1.98692 -0.00334 0.00000 -0.00158 -0.00171 1.98521 A30 1.87272 0.00415 0.00000 -0.01085 -0.01099 1.86174 A31 1.88482 -0.00051 0.00000 -0.00741 -0.00746 1.87736 A32 1.95554 0.00034 0.00000 0.01847 0.01858 1.97412 A33 1.89090 0.00231 0.00000 -0.00879 -0.00887 1.88203 A34 1.86826 -0.00307 0.00000 0.01024 0.01036 1.87862 A35 1.97080 0.00146 0.00000 0.00088 0.00039 1.97119 A36 1.86760 -0.00196 0.00000 -0.00103 -0.00075 1.86685 A37 1.94634 0.00074 0.00000 0.00952 0.00962 1.95596 A38 1.89792 0.00041 0.00000 -0.00477 -0.00471 1.89321 A39 1.93394 -0.00159 0.00000 0.00614 0.00626 1.94020 A40 1.84066 0.00089 0.00000 -0.01244 -0.01260 1.82805 A41 1.98832 0.00435 0.00000 -0.01108 -0.01220 1.97612 D1 0.02030 -0.00028 0.00000 -0.04047 -0.04027 -0.01997 D2 -2.59075 -0.00090 0.00000 -0.01390 -0.01437 -2.60511 D3 2.64593 -0.00020 0.00000 -0.02709 -0.02679 2.61914 D4 0.03488 -0.00081 0.00000 -0.00052 -0.00089 0.03399 D5 3.11576 0.00015 0.00000 0.01504 0.01504 3.13081 D6 -0.01056 0.00113 0.00000 0.01860 0.01892 0.00836 D7 -0.51186 0.00061 0.00000 0.02852 0.02861 -0.48325 D8 2.64500 0.00158 0.00000 0.03209 0.03249 2.67748 D9 3.08891 0.00061 0.00000 -0.00319 -0.00306 3.08585 D10 -0.04836 0.00032 0.00000 -0.01797 -0.01777 -0.06612 D11 -1.48140 -0.00321 0.00000 -0.04513 -0.04516 -1.52655 D12 0.44635 0.00005 0.00000 0.03444 0.03469 0.48104 D13 -2.69091 -0.00023 0.00000 0.01966 0.01999 -2.67093 D14 2.15923 -0.00377 0.00000 -0.00750 -0.00740 2.15183 D15 -0.01976 -0.00098 0.00000 -0.03007 -0.03020 -0.04996 D16 3.13386 -0.00022 0.00000 -0.02724 -0.02712 3.10674 D17 0.04134 0.00058 0.00000 0.02995 0.03007 0.07141 D18 -3.09683 0.00034 0.00000 0.01823 0.01845 -3.07837 D19 1.59679 -0.00309 0.00000 0.02381 0.02364 1.62043 D20 -0.01939 -0.00574 0.00000 0.07670 0.07642 0.05703 D21 2.34086 -0.00421 0.00000 0.07178 0.07200 2.41287 D22 -1.91584 -0.00724 0.00000 0.06660 0.06656 -1.84928 D23 0.61828 0.00050 0.00000 -0.00557 -0.00559 0.61269 D24 -2.67971 -0.00028 0.00000 -0.00086 -0.00086 -2.68057 D25 -2.95224 -0.00001 0.00000 0.00241 0.00239 -2.94986 D26 0.03296 -0.00079 0.00000 0.00712 0.00711 0.04007 D27 -0.72114 -0.00066 0.00000 0.03269 0.03272 -0.68842 D28 1.36647 -0.00059 0.00000 0.02664 0.02664 1.39312 D29 -2.91220 -0.00028 0.00000 0.01614 0.01613 -2.89607 D30 2.82983 -0.00014 0.00000 0.02579 0.02580 2.85563 D31 -1.36574 -0.00006 0.00000 0.01973 0.01973 -1.34601 D32 0.63878 0.00025 0.00000 0.00924 0.00921 0.64799 D33 0.04838 -0.00128 0.00000 -0.00554 -0.00554 0.04284 D34 3.00895 -0.00081 0.00000 -0.00611 -0.00609 3.00286 D35 -2.93777 -0.00052 0.00000 -0.00992 -0.00993 -2.94770 D36 0.02281 -0.00005 0.00000 -0.01049 -0.01049 0.01231 D37 -0.58507 -0.00049 0.00000 -0.01026 -0.01023 -0.59530 D38 2.91327 0.00066 0.00000 -0.02132 -0.02130 2.89197 D39 2.73837 -0.00091 0.00000 -0.00994 -0.00992 2.72844 D40 -0.04648 0.00024 0.00000 -0.02100 -0.02100 -0.06748 D41 0.42988 0.00079 0.00000 0.03720 0.03719 0.46707 D42 2.60404 0.00207 0.00000 0.05177 0.05170 2.65574 D43 -1.67058 0.00035 0.00000 0.05453 0.05458 -1.61600 D44 -3.05206 -0.00037 0.00000 0.04787 0.04787 -3.00419 D45 -0.87789 0.00091 0.00000 0.06244 0.06238 -0.81552 D46 1.13067 -0.00082 0.00000 0.06520 0.06526 1.19593 D47 0.19682 -0.00038 0.00000 -0.04541 -0.04523 0.15159 D48 -1.87323 0.00090 0.00000 -0.04149 -0.04141 -1.91464 D49 2.39455 0.00047 0.00000 -0.02713 -0.02694 2.36761 D50 -1.93221 -0.00365 0.00000 -0.04410 -0.04374 -1.97595 D51 2.28092 -0.00237 0.00000 -0.04018 -0.03992 2.24100 D52 0.26552 -0.00279 0.00000 -0.02582 -0.02546 0.24006 D53 2.29386 -0.00153 0.00000 -0.06200 -0.06186 2.23200 D54 0.22381 -0.00025 0.00000 -0.05808 -0.05804 0.16577 D55 -1.79159 -0.00068 0.00000 -0.04372 -0.04357 -1.83517 D56 -0.66154 -0.00241 0.00000 -0.05918 -0.05908 -0.72062 D57 1.53152 -0.00343 0.00000 -0.05659 -0.05675 1.47476 D58 -2.68111 -0.00235 0.00000 -0.05035 -0.05011 -2.73122 Item Value Threshold Converged? Maximum Force 0.007240 0.000450 NO RMS Force 0.002108 0.000300 NO Maximum Displacement 0.103751 0.001800 NO RMS Displacement 0.025825 0.001200 NO Predicted change in Energy=-7.366412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703352 1.340770 -0.219015 2 6 0 0.707068 1.332443 -0.289578 3 1 0 -1.352928 2.159668 -0.542869 4 1 0 1.301060 2.150514 -0.698235 5 6 0 -1.153858 -0.071271 -0.325469 6 8 0 -2.237877 -0.632629 -0.313623 7 6 0 1.115287 -0.087612 -0.488079 8 8 0 2.179233 -0.660530 -0.661191 9 8 0 -0.025179 -0.906335 -0.446278 10 6 0 -1.287946 1.710104 1.830804 11 6 0 -0.599573 2.924884 1.852604 12 6 0 0.795522 2.890378 1.841518 13 6 0 1.421340 1.647983 1.756727 14 6 0 0.806517 0.453579 2.408889 15 6 0 -0.705063 0.544259 2.552333 16 1 0 -2.375845 1.682301 1.657693 17 1 0 -1.134371 3.878064 1.735041 18 1 0 1.373689 3.818675 1.726552 19 1 0 2.492738 1.568979 1.510757 20 1 0 1.139911 -0.441172 1.821003 21 1 0 -0.953238 0.675846 3.645151 22 1 0 -1.200387 -0.425093 2.260504 23 1 0 1.246194 0.366353 3.441563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412208 0.000000 3 H 1.094269 2.234288 0.000000 4 H 2.214272 1.090444 2.658547 0.000000 5 C 1.485984 2.331254 2.250329 3.331952 0.000000 6 O 2.501604 3.540450 2.938131 4.518616 1.220803 7 C 2.328114 1.490839 3.338466 2.255634 2.275022 8 O 3.536950 2.505455 4.521469 2.945256 3.401386 9 O 2.358187 2.360691 3.342547 3.341663 1.409199 10 C 2.163312 2.935768 2.416744 3.645950 2.800141 11 C 2.609941 2.971889 2.625145 3.273963 3.745421 12 C 2.982232 2.641318 3.291667 2.693198 4.155392 13 C 2.917576 2.190232 3.639577 2.508754 3.731356 14 C 3.157957 2.839721 4.035693 3.574686 3.405180 15 C 2.883540 3.269832 3.550992 4.143763 2.976917 16 H 2.536910 3.663143 2.473199 4.391953 2.915682 17 H 3.231405 3.737669 2.861735 3.851829 4.454586 18 H 3.773505 3.269635 3.916250 2.944084 5.072570 19 H 3.641316 2.546718 4.399481 2.576417 4.399978 20 H 3.276371 2.790630 4.308886 3.617923 3.163154 21 H 3.928912 4.320860 4.461053 5.110921 4.045276 22 H 3.084369 3.637339 3.816170 4.652432 2.610481 23 H 4.260288 3.891709 5.084005 4.508234 4.488016 6 7 8 9 10 6 O 0.000000 7 C 3.401645 0.000000 8 O 4.430851 1.220731 0.000000 9 O 2.233505 1.404534 2.228461 0.000000 10 C 3.315017 3.792695 4.883777 3.691265 0.000000 11 C 4.475765 4.182663 5.186147 4.504777 1.396432 12 C 5.124229 3.794430 4.559294 4.508058 2.394577 13 C 4.783034 2.853964 3.427822 3.670175 2.711011 14 C 4.226139 2.963216 3.542735 3.270024 2.509944 15 C 3.456629 3.599589 4.483014 3.399725 1.489816 16 H 3.043686 4.463735 5.622705 4.080853 1.101936 17 H 5.075540 5.072456 6.109070 5.373912 2.175501 18 H 6.084392 4.497826 5.139406 5.385512 3.397240 19 H 5.527582 2.938879 3.128315 4.036962 3.796830 20 H 4.000342 2.336123 2.699924 2.591210 3.243852 21 H 4.362831 4.684576 5.490251 4.483791 2.115083 22 H 2.783089 3.609841 4.473652 2.989879 2.179765 23 H 5.219016 3.957942 4.331009 4.283856 3.289693 11 12 13 14 15 11 C 0.000000 12 C 1.395566 0.000000 13 C 2.392437 1.393694 0.000000 14 C 2.897222 2.502004 1.493293 0.000000 15 C 2.483570 2.874245 2.524437 1.521077 0.000000 16 H 2.176498 3.398648 3.798631 3.493062 2.210663 17 H 1.099265 2.170564 3.391960 3.993522 3.459266 18 H 2.169911 1.099650 2.171425 3.480107 3.965466 19 H 3.393777 2.176245 1.102106 2.212261 3.515802 20 H 3.789081 3.349366 2.109005 1.121312 2.215817 21 H 2.897667 3.348941 3.185878 2.162056 1.128343 22 H 3.427784 3.892499 3.380072 2.195848 1.127011 23 H 3.532383 3.022243 2.124129 1.125762 2.151693 16 17 18 19 20 16 H 0.000000 17 H 2.523611 0.000000 18 H 4.315998 2.508777 0.000000 19 H 4.872118 4.305589 2.521898 0.000000 20 H 4.110517 4.882167 4.267303 2.442765 0.000000 21 H 2.643246 3.733032 4.355799 4.150672 2.992745 22 H 2.487205 4.335623 4.992048 4.263522 2.381263 23 H 4.246537 4.572901 3.856948 2.593876 1.813727 21 22 23 21 H 0.000000 22 H 1.786168 0.000000 23 H 2.230411 2.829672 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 -0.263867 0.662798 -1.127056 2 6 0 -0.344080 -0.746464 -1.083716 3 1 0 0.111223 1.254326 -1.967785 4 1 0 -0.050731 -1.398587 -1.906972 5 6 0 -1.344716 1.188395 -0.253179 6 8 0 -1.720603 2.302115 0.076515 7 6 0 -1.509999 -1.080321 -0.216667 8 8 0 -2.061100 -2.115393 0.122593 9 8 0 -2.049038 0.105195 0.309359 10 6 0 1.436736 1.292176 0.052669 11 6 0 2.312719 0.537565 -0.730426 12 6 0 2.255303 -0.852992 -0.627186 13 6 0 1.292224 -1.410285 0.212033 14 6 0 0.898003 -0.708246 1.469671 15 6 0 1.089869 0.799701 1.415277 16 1 0 1.315859 2.373692 -0.120467 17 1 0 2.925655 1.013721 -1.508865 18 1 0 2.832286 -1.485957 -1.316878 19 1 0 1.045350 -2.482982 0.157155 20 1 0 -0.159656 -1.009711 1.688342 21 1 0 1.948430 1.075564 2.093459 22 1 0 0.199159 1.339049 1.846431 23 1 0 1.545208 -1.108415 2.299327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176252 0.8793370 0.6774279 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 424.5850738157 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= 12.641162 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.321466 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.216008 Diff=-0.895D+00 RMSDP= 0.240D-02. It= 4 PL= 0.365D-02 DiagD=F ESCF= -1.353404 Diff=-0.137D+00 RMSDP= 0.298D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.314894 Diff= 0.385D-01 RMSDP= 0.122D-03. It= 6 PL= 0.686D-03 DiagD=F ESCF= -1.315272 Diff=-0.378D-03 RMSDP= 0.119D-03. It= 7 PL= 0.127D-03 DiagD=F ESCF= -1.315496 Diff=-0.225D-03 RMSDP= 0.147D-04. It= 8 PL= 0.470D-04 DiagD=F ESCF= -1.315396 Diff= 0.101D-03 RMSDP= 0.103D-04. It= 9 PL= 0.361D-04 DiagD=F ESCF= -1.315398 Diff=-0.173D-05 RMSDP= 0.170D-04. It= 10 PL= 0.983D-05 DiagD=F ESCF= -1.315401 Diff=-0.316D-05 RMSDP= 0.341D-05. It= 11 PL= 0.847D-05 DiagD=F ESCF= -1.315399 Diff= 0.128D-05 RMSDP= 0.258D-05. 3-point extrapolation. It= 12 PL= 0.610D-05 DiagD=F ESCF= -1.315400 Diff=-0.104D-06 RMSDP= 0.642D-05. It= 13 PL= 0.232D-04 DiagD=F ESCF= -1.315400 Diff=-0.498D-07 RMSDP= 0.300D-05. It= 14 PL= 0.662D-05 DiagD=F ESCF= -1.315399 Diff= 0.987D-07 RMSDP= 0.227D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.315400 Diff=-0.803D-07 RMSDP= 0.654D-05. It= 16 PL= 0.119D-05 DiagD=F ESCF= -1.315400 Diff=-0.387D-06 RMSDP= 0.156D-06. It= 17 PL= 0.691D-06 DiagD=F ESCF= -1.315400 Diff= 0.280D-06 RMSDP= 0.118D-06. It= 18 PL= 0.519D-06 DiagD=F ESCF= -1.315400 Diff=-0.289D-09 RMSDP= 0.201D-06. It= 19 PL= 0.159D-06 DiagD=F ESCF= -1.315400 Diff=-0.404D-09 RMSDP= 0.384D-07. Energy= -0.048340993556 NIter= 20. Dipole moment= 2.068911 -0.102166 -0.713507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813066 0.000402115 0.000514163 2 6 -0.004624881 -0.002506640 -0.002504231 3 1 0.000385390 -0.000925572 0.000220195 4 1 0.003585823 0.000452332 0.002967464 5 6 -0.002174401 -0.001210331 0.003119898 6 8 0.000331687 0.000112578 -0.000562177 7 6 0.004429843 0.004062158 0.002699413 8 8 0.000760634 0.000354370 -0.000105840 9 8 -0.003239130 -0.002389343 -0.002653212 10 6 -0.000321581 -0.000091918 -0.000786297 11 6 -0.001272280 0.000034957 0.002795451 12 6 0.001574931 0.000561550 -0.001566017 13 6 -0.002465238 0.000491847 -0.003109817 14 6 0.004598694 0.005592946 -0.001348492 15 6 -0.000073762 -0.003142662 -0.000259084 16 1 -0.000072955 0.000066274 0.000552586 17 1 -0.000048078 -0.000010012 -0.000399283 18 1 -0.000051497 0.000052431 -0.000087169 19 1 0.000136762 0.000536620 0.001957741 20 1 -0.004446621 -0.005437929 0.003565944 21 1 -0.000262043 0.000950822 -0.000200669 22 1 0.002413142 0.003413242 -0.004017170 23 1 0.001648627 -0.001369835 -0.000793395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005592946 RMS 0.002232248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004740199 RMS 0.001300279 Search for a saddle point. Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.08012 -0.00277 0.01009 0.01286 0.01439 Eigenvalues --- 0.01611 0.01890 0.02097 0.02355 0.02637 Eigenvalues --- 0.02946 0.03263 0.03789 0.04217 0.04777 Eigenvalues --- 0.05306 0.06151 0.06586 0.07081 0.07752 Eigenvalues --- 0.07918 0.08849 0.10107 0.10344 0.10680 Eigenvalues --- 0.11136 0.11392 0.11671 0.12532 0.14351 Eigenvalues --- 0.14801 0.16273 0.17312 0.20022 0.22697 Eigenvalues --- 0.24673 0.26659 0.28978 0.32386 0.33034 Eigenvalues --- 0.33328 0.33783 0.35198 0.35860 0.35983 Eigenvalues --- 0.36747 0.37133 0.37709 0.39301 0.41581 Eigenvalues --- 0.42624 0.44537 0.48639 0.50241 0.52629 Eigenvalues --- 0.63123 0.69836 0.75922 0.86189 1.08710 Eigenvalues --- 1.21518 1.27776 1.945591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17113 -0.00213 -0.00342 0.01942 -0.00459 R6 R7 R8 R9 R10 1 0.31044 0.30814 -0.00538 0.00797 0.10862 R11 R12 R13 R14 R15 1 -0.00204 -0.00663 -0.07625 -0.12697 -0.00756 R16 R17 R18 R19 R20 1 -0.00735 0.14966 0.00114 -0.12843 0.00120 R21 R22 R23 R24 R25 1 -0.03543 -0.00611 0.01764 0.02742 0.00440 R26 R27 A1 A2 A3 1 0.00583 -0.00698 0.05428 0.01835 0.03131 A4 A5 A6 A7 A8 1 0.05109 0.04911 0.03992 0.02251 -0.02650 A9 A10 A11 A12 A13 1 0.00287 0.02959 -0.03994 -0.04424 0.01034 A14 A15 A16 A17 A18 1 -0.01127 0.06767 0.00299 -0.01937 0.03822 A19 A20 A21 A22 A23 1 0.03728 0.05740 0.00959 -0.05765 0.05244 A24 A25 A26 A27 A28 1 -0.05680 0.01209 -0.02793 0.04410 0.03220 A29 A30 A31 A32 A33 1 0.06097 0.05238 -0.05828 -0.02589 -0.03279 A34 A35 A36 A37 A38 1 -0.00148 0.04922 -0.03627 0.03918 -0.04710 A39 A40 A41 D1 D2 1 -0.00379 -0.01133 0.17177 -0.00667 -0.25838 D3 D4 D5 D6 D7 1 0.20824 -0.04346 -0.06148 0.01749 0.14879 D8 D9 D10 D11 D12 1 0.22775 0.05694 0.05737 0.00020 -0.19003 D13 D14 D15 D16 D17 1 -0.18960 -0.24677 0.01847 0.08046 -0.04834 D18 D19 D20 D21 D22 1 -0.04781 -0.06705 -0.02880 -0.00441 0.00797 D23 D24 D25 D26 D27 1 -0.18292 -0.11836 -0.02429 0.04027 0.17097 D28 D29 D30 D31 D32 1 0.11792 0.10352 0.01830 -0.03475 -0.04915 D33 D34 D35 D36 D37 1 0.01821 0.06730 -0.05211 -0.00303 0.15950 D38 D39 D40 D41 D42 1 -0.00999 0.11771 -0.05178 -0.16107 -0.11350 D43 D44 D45 D46 D47 1 -0.11747 0.00359 0.05116 0.04719 0.00757 D48 D49 D50 D51 D52 1 0.05393 0.09691 -0.08970 -0.04334 -0.00035 D53 D54 D55 D56 D57 1 -0.05044 -0.00408 0.03890 -0.13138 -0.03195 D58 1 -0.08919 RFO step: Lambda0=3.348032036D-06 Lambda=-2.76535868D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02978796 RMS(Int)= 0.00094511 Iteration 2 RMS(Cart)= 0.00133127 RMS(Int)= 0.00028086 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00028085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66869 0.00173 0.00000 -0.00679 -0.00678 2.66190 R2 2.06787 -0.00096 0.00000 -0.00114 -0.00130 2.06656 R3 2.80810 0.00058 0.00000 0.00178 0.00168 2.80978 R4 2.06064 0.00221 0.00000 0.01471 0.01464 2.07528 R5 2.81728 -0.00159 0.00000 -0.00140 -0.00135 2.81593 R6 4.56698 -0.00007 0.00000 0.00832 0.00867 4.57565 R7 4.74086 -0.00210 0.00000 -0.03471 -0.03455 4.70631 R8 2.30698 -0.00035 0.00000 0.00026 0.00026 2.30724 R9 2.66300 0.00010 0.00000 0.00223 0.00218 2.66518 R10 4.93309 -0.00222 0.00000 -0.03592 -0.03671 4.89638 R11 2.30685 0.00051 0.00000 0.00116 0.00116 2.30801 R12 2.65418 0.00474 0.00000 -0.00028 -0.00030 2.65389 R13 4.41463 0.00049 0.00000 0.06844 0.06872 4.48335 R14 2.63887 -0.00029 0.00000 -0.00070 -0.00057 2.63830 R15 2.81534 -0.00052 0.00000 -0.00313 -0.00283 2.81251 R16 2.08236 -0.00002 0.00000 -0.00001 -0.00001 2.08235 R17 2.63724 0.00101 0.00000 0.00186 0.00190 2.63914 R18 2.07731 0.00006 0.00000 0.00015 0.00015 2.07746 R19 2.63370 0.00044 0.00000 -0.00124 -0.00132 2.63238 R20 2.07804 0.00003 0.00000 0.00038 0.00038 2.07842 R21 2.82191 0.00037 0.00000 0.00002 -0.00001 2.82191 R22 2.08268 -0.00034 0.00000 -0.00085 -0.00085 2.08183 R23 2.87442 -0.00136 0.00000 -0.00005 -0.00006 2.87436 R24 2.11897 0.00178 0.00000 0.00535 0.00547 2.12444 R25 2.12738 0.00002 0.00000 0.00160 0.00160 2.12898 R26 2.13226 -0.00003 0.00000 -0.00045 -0.00045 2.13181 R27 2.12974 -0.00325 0.00000 0.00597 0.00586 2.13561 A1 2.19259 -0.00028 0.00000 0.00114 0.00118 2.19377 A2 1.86879 0.00086 0.00000 -0.00683 -0.00688 1.86191 A3 2.10592 -0.00082 0.00000 0.00506 0.00504 2.11096 A4 2.16318 0.00124 0.00000 0.01132 0.01118 2.17436 A5 1.86058 0.00052 0.00000 0.00938 0.00941 1.86999 A6 2.11244 -0.00139 0.00000 -0.01037 -0.01041 2.10203 A7 2.35386 0.00064 0.00000 -0.00243 -0.00242 2.35144 A8 1.90330 -0.00101 0.00000 0.00300 0.00295 1.90625 A9 2.02589 0.00037 0.00000 -0.00049 -0.00047 2.02542 A10 2.35262 0.00123 0.00000 0.00157 0.00155 2.35416 A11 1.90597 -0.00108 0.00000 -0.00492 -0.00502 1.90095 A12 1.58624 -0.00129 0.00000 0.01458 0.01392 1.60016 A13 2.02455 -0.00014 0.00000 0.00339 0.00351 2.02806 A14 1.63078 -0.00086 0.00000 -0.03365 -0.03369 1.59709 A15 1.46150 0.00351 0.00000 0.03140 0.03255 1.49405 A16 1.88334 0.00077 0.00000 -0.00119 -0.00119 1.88215 A17 2.07182 -0.00056 0.00000 -0.00383 -0.00396 2.06785 A18 2.10723 0.00028 0.00000 0.00237 0.00238 2.10961 A19 2.02929 0.00011 0.00000 -0.00134 -0.00127 2.02802 A20 2.06139 -0.00063 0.00000 0.00025 0.00030 2.06169 A21 2.10926 0.00016 0.00000 -0.00023 -0.00024 2.10902 A22 2.10242 0.00036 0.00000 -0.00069 -0.00071 2.10171 A23 2.06168 -0.00029 0.00000 0.00118 0.00101 2.06270 A24 2.10082 0.00007 0.00000 -0.00230 -0.00220 2.09862 A25 2.10607 0.00029 0.00000 0.00003 0.00008 2.10616 A26 2.09621 0.00102 0.00000 -0.01678 -0.01700 2.07920 A27 2.11064 -0.00056 0.00000 0.00779 0.00787 2.11852 A28 2.02682 -0.00067 0.00000 0.00654 0.00667 2.03350 A29 1.98521 -0.00200 0.00000 0.00541 0.00530 1.99051 A30 1.86174 0.00395 0.00000 -0.01110 -0.01175 1.84998 A31 1.87736 -0.00023 0.00000 -0.00585 -0.00561 1.87175 A32 1.97412 -0.00199 0.00000 0.02333 0.02384 1.99796 A33 1.88203 0.00204 0.00000 -0.00890 -0.00916 1.87287 A34 1.87862 -0.00180 0.00000 -0.00456 -0.00445 1.87416 A35 1.97119 0.00212 0.00000 -0.00041 -0.00079 1.97040 A36 1.86685 -0.00176 0.00000 0.00436 0.00453 1.87138 A37 1.95596 -0.00040 0.00000 -0.00354 -0.00323 1.95273 A38 1.89321 0.00031 0.00000 0.00040 0.00047 1.89368 A39 1.94020 -0.00164 0.00000 0.00478 0.00488 1.94508 A40 1.82805 0.00132 0.00000 -0.00589 -0.00615 1.82190 A41 1.97612 -0.00037 0.00000 -0.04649 -0.04748 1.92864 D1 -0.01997 0.00009 0.00000 0.00462 0.00464 -0.01533 D2 -2.60511 -0.00004 0.00000 -0.00931 -0.00956 -2.61467 D3 2.61914 -0.00059 0.00000 0.00448 0.00445 2.62358 D4 0.03399 -0.00072 0.00000 -0.00944 -0.00976 0.02424 D5 3.13081 0.00070 0.00000 0.02185 0.02184 -3.13054 D6 0.00836 0.00033 0.00000 0.01627 0.01669 0.02504 D7 -0.48325 0.00021 0.00000 0.02061 0.02055 -0.46270 D8 2.67748 -0.00015 0.00000 0.01502 0.01540 2.69288 D9 3.08585 0.00010 0.00000 -0.00584 -0.00581 3.08004 D10 -0.06612 0.00103 0.00000 -0.00020 -0.00009 -0.06621 D11 -1.52655 -0.00227 0.00000 -0.03866 -0.03938 -1.56593 D12 0.48104 -0.00102 0.00000 -0.02741 -0.02729 0.45375 D13 -2.67093 -0.00009 0.00000 -0.02177 -0.02157 -2.69250 D14 2.15183 -0.00338 0.00000 -0.06023 -0.06086 2.09097 D15 -0.04996 0.00032 0.00000 -0.01629 -0.01670 -0.06666 D16 3.10674 0.00002 0.00000 -0.02067 -0.02075 3.08599 D17 0.07141 -0.00077 0.00000 0.00998 0.01013 0.08155 D18 -3.07837 -0.00003 0.00000 0.01443 0.01465 -3.06372 D19 1.62043 -0.00079 0.00000 0.03711 0.03668 1.65712 D20 0.05703 -0.00402 0.00000 0.07258 0.07281 0.12984 D21 2.41287 -0.00299 0.00000 0.07287 0.07300 2.48587 D22 -1.84928 -0.00300 0.00000 0.07984 0.07939 -1.76989 D23 0.61269 0.00046 0.00000 0.01097 0.01092 0.62360 D24 -2.68057 -0.00026 0.00000 0.00599 0.00606 -2.67451 D25 -2.94986 0.00007 0.00000 0.00314 0.00302 -2.94684 D26 0.04007 -0.00065 0.00000 -0.00183 -0.00184 0.03823 D27 -0.68842 -0.00059 0.00000 0.01282 0.01275 -0.67567 D28 1.39312 -0.00012 0.00000 0.01593 0.01584 1.40896 D29 -2.89607 0.00023 0.00000 0.00959 0.00944 -2.88663 D30 2.85563 -0.00026 0.00000 0.01938 0.01937 2.87500 D31 -1.34601 0.00021 0.00000 0.02249 0.02246 -1.32355 D32 0.64799 0.00057 0.00000 0.01614 0.01606 0.66405 D33 0.04284 -0.00104 0.00000 -0.00305 -0.00291 0.03993 D34 3.00286 -0.00060 0.00000 -0.00973 -0.00957 2.99329 D35 -2.94770 -0.00030 0.00000 0.00187 0.00188 -2.94582 D36 0.01231 0.00013 0.00000 -0.00482 -0.00477 0.00754 D37 -0.59530 -0.00014 0.00000 -0.02309 -0.02291 -0.61820 D38 2.89197 0.00069 0.00000 -0.01605 -0.01597 2.87600 D39 2.72844 -0.00056 0.00000 -0.01613 -0.01597 2.71247 D40 -0.06748 0.00027 0.00000 -0.00909 -0.00903 -0.07651 D41 0.46707 0.00063 0.00000 0.04460 0.04442 0.51148 D42 2.65574 -0.00031 0.00000 0.06995 0.06988 2.72562 D43 -1.61600 -0.00055 0.00000 0.05643 0.05648 -1.55952 D44 -3.00419 -0.00016 0.00000 0.03842 0.03834 -2.96585 D45 -0.81552 -0.00110 0.00000 0.06377 0.06380 -0.75172 D46 1.19593 -0.00134 0.00000 0.05024 0.05040 1.24633 D47 0.15159 -0.00011 0.00000 -0.03767 -0.03763 0.11397 D48 -1.91464 0.00059 0.00000 -0.04310 -0.04310 -1.95773 D49 2.36761 -0.00029 0.00000 -0.03885 -0.03862 2.32898 D50 -1.97595 -0.00229 0.00000 -0.04528 -0.04501 -2.02096 D51 2.24100 -0.00160 0.00000 -0.05071 -0.05048 2.19052 D52 0.24006 -0.00248 0.00000 -0.04646 -0.04601 0.19405 D53 2.23200 -0.00022 0.00000 -0.04776 -0.04767 2.18433 D54 0.16577 0.00048 0.00000 -0.05319 -0.05314 0.11263 D55 -1.83517 -0.00040 0.00000 -0.04894 -0.04867 -1.88384 D56 -0.72062 -0.00008 0.00000 -0.06243 -0.06150 -0.78212 D57 1.47476 -0.00105 0.00000 -0.04795 -0.04725 1.42752 D58 -2.73122 -0.00090 0.00000 -0.04802 -0.04729 -2.77851 Item Value Threshold Converged? Maximum Force 0.004740 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.131722 0.001800 NO RMS Displacement 0.030575 0.001200 NO Predicted change in Energy=-1.291931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705804 1.364371 -0.222031 2 6 0 0.700687 1.328025 -0.290372 3 1 0 -1.339220 2.194074 -0.548052 4 1 0 1.326028 2.134191 -0.696656 5 6 0 -1.174672 -0.042722 -0.327117 6 8 0 -2.268210 -0.585680 -0.335087 7 6 0 1.094911 -0.097517 -0.471735 8 8 0 2.152555 -0.684425 -0.640896 9 8 0 -0.057635 -0.898439 -0.422374 10 6 0 -1.282705 1.688216 1.819174 11 6 0 -0.604077 2.907858 1.852507 12 6 0 0.792242 2.884929 1.838982 13 6 0 1.429071 1.649667 1.744055 14 6 0 0.822426 0.465131 2.421380 15 6 0 -0.692652 0.527800 2.540533 16 1 0 -2.370105 1.650790 1.644769 17 1 0 -1.146279 3.857676 1.741041 18 1 0 1.360516 3.819501 1.723609 19 1 0 2.496345 1.573103 1.481921 20 1 0 1.209615 -0.436975 1.873538 21 1 0 -0.961665 0.640084 3.630323 22 1 0 -1.172078 -0.447979 2.232046 23 1 0 1.239647 0.428479 3.467243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408619 0.000000 3 H 1.093578 2.231067 0.000000 4 H 2.224012 1.098190 2.670059 0.000000 5 C 1.486873 2.323202 2.253696 3.336017 0.000000 6 O 2.501318 3.532508 2.938606 4.521833 1.220939 7 C 2.332818 1.490126 3.343980 2.254889 2.274845 8 O 3.541642 2.506141 4.526242 2.937831 3.403039 9 O 2.362323 2.355763 3.349909 3.344637 1.410353 10 C 2.145741 2.917835 2.421331 3.651545 2.759417 11 C 2.587741 2.964829 2.610097 3.289695 3.712447 12 C 2.967155 2.639409 3.273888 2.697776 4.139067 13 C 2.916261 2.184695 3.635047 2.490472 3.732749 14 C 3.183039 2.848334 4.059493 3.572327 3.435193 15 C 2.886482 3.255115 3.568456 4.139438 2.963318 16 H 2.517315 3.643996 2.483213 4.401970 2.861010 17 H 3.203785 3.733237 2.836326 3.876218 4.414883 18 H 3.752713 3.270924 3.884718 2.949430 5.054644 19 H 3.633287 2.534852 4.383829 2.535874 4.399986 20 H 3.362304 2.838440 4.391250 3.637354 3.268508 21 H 3.928191 4.313760 4.473953 5.117483 4.021558 22 H 3.086181 3.608882 3.838922 4.635237 2.591053 23 H 4.274507 3.901197 5.088269 4.500552 4.521962 6 7 8 9 10 6 O 0.000000 7 C 3.401112 0.000000 8 O 4.432430 1.221347 0.000000 9 O 2.234297 1.404377 2.231253 0.000000 10 C 3.283696 3.753686 4.845862 3.635398 0.000000 11 C 4.445189 4.161843 5.169195 4.467838 1.396128 12 C 5.112540 3.784971 4.554178 4.488863 2.395395 13 C 4.794737 2.841486 3.414588 3.660130 2.713090 14 C 4.272511 2.959888 3.531042 3.274258 2.508021 15 C 3.462862 3.558111 4.436911 3.349063 1.488317 16 H 2.988647 4.420690 5.579601 4.014868 1.101932 17 H 5.031148 5.055973 6.098083 5.337241 2.175149 18 H 6.067248 4.498123 5.148161 5.373579 3.396781 19 H 5.537405 2.927757 3.117848 4.032080 3.795815 20 H 4.122549 2.372487 2.696803 2.662721 3.275829 21 H 4.351326 4.647627 5.449404 4.428169 2.117052 22 H 2.794752 3.545771 4.400328 2.913905 2.178539 23 H 5.271745 3.976578 4.353018 4.309614 3.265782 11 12 13 14 15 11 C 0.000000 12 C 1.396573 0.000000 13 C 2.393428 1.392994 0.000000 14 C 2.885384 2.489080 1.493289 0.000000 15 C 2.479093 2.872827 2.528768 1.521047 0.000000 16 H 2.177665 3.400184 3.800473 3.493016 2.208472 17 H 1.099346 2.171105 3.392306 3.980958 3.454423 18 H 2.169639 1.099851 2.171013 3.468173 3.964613 19 H 3.395810 2.179988 1.101658 2.216346 3.518951 20 H 3.804975 3.348200 2.102143 1.124208 2.234791 21 H 2.903670 3.365177 3.208252 2.162205 1.128104 22 H 3.424663 3.888614 3.377015 2.201741 1.130114 23 H 3.486261 2.980864 2.120510 1.126608 2.145328 16 17 18 19 20 16 H 0.000000 17 H 2.525344 0.000000 18 H 4.315907 2.507146 0.000000 19 H 4.869793 4.307567 2.528799 0.000000 20 H 4.150361 4.900187 4.261789 2.418565 0.000000 21 H 2.635841 3.735823 4.374560 4.176600 2.993461 22 H 2.486965 4.333638 4.988379 4.254972 2.408549 23 H 4.224424 4.520157 3.814958 2.613611 1.813783 21 22 23 21 H 0.000000 22 H 1.784190 0.000000 23 H 2.217463 2.847860 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 -0.267682 0.676566 -1.128998 2 6 0 -0.336175 -0.730013 -1.096560 3 1 0 0.098979 1.278402 -1.965219 4 1 0 -0.037647 -1.387836 -1.923706 5 6 0 -1.353044 1.177186 -0.244599 6 8 0 -1.752534 2.283261 0.083578 7 6 0 -1.484695 -1.093708 -0.219574 8 8 0 -2.020017 -2.141015 0.109464 9 8 0 -2.029766 0.079609 0.326774 10 6 0 1.383188 1.308635 0.087277 11 6 0 2.284769 0.600899 -0.709864 12 6 0 2.264019 -0.794141 -0.647833 13 6 0 1.313190 -1.402335 0.168536 14 6 0 0.931612 -0.745201 1.454027 15 6 0 1.053969 0.770803 1.435401 16 1 0 1.230953 2.390651 -0.055276 17 1 0 2.887330 1.115276 -1.472032 18 1 0 2.856990 -1.389084 -1.357833 19 1 0 1.079713 -2.475013 0.076345 20 1 0 -0.096048 -1.126492 1.703777 21 1 0 1.891973 1.070827 2.128476 22 1 0 0.136779 1.264762 1.873493 23 1 0 1.634609 -1.128482 2.246577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148730 0.8869129 0.6820525 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 425.1187490582 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= 12.654096 Diff= 0.832D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.310126 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.205123 Diff=-0.895D+00 RMSDP= 0.240D-02. It= 4 PL= 0.412D-02 DiagD=F ESCF= -1.343027 Diff=-0.138D+00 RMSDP= 0.297D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -1.304206 Diff= 0.388D-01 RMSDP= 0.121D-03. It= 6 PL= 0.773D-03 DiagD=F ESCF= -1.304580 Diff=-0.374D-03 RMSDP= 0.116D-03. It= 7 PL= 0.159D-03 DiagD=F ESCF= -1.304802 Diff=-0.222D-03 RMSDP= 0.102D-04. It= 8 PL= 0.890D-04 DiagD=F ESCF= -1.304696 Diff= 0.106D-03 RMSDP= 0.589D-05. It= 9 PL= 0.520D-04 DiagD=F ESCF= -1.304697 Diff=-0.683D-06 RMSDP= 0.101D-04. It= 10 PL= 0.118D-04 DiagD=F ESCF= -1.304698 Diff=-0.124D-05 RMSDP= 0.907D-06. It= 11 PL= 0.616D-05 DiagD=F ESCF= -1.304697 Diff= 0.711D-06 RMSDP= 0.596D-06. It= 12 PL= 0.439D-05 DiagD=F ESCF= -1.304697 Diff=-0.654D-08 RMSDP= 0.117D-05. It= 13 PL= 0.767D-06 DiagD=F ESCF= -1.304697 Diff=-0.155D-07 RMSDP= 0.108D-06. It= 14 PL= 0.518D-06 DiagD=F ESCF= -1.304697 Diff= 0.920D-08 RMSDP= 0.757D-07. Energy= -0.047947685801 NIter= 15. Dipole moment= 2.072160 -0.067949 -0.710149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003530117 -0.002674298 0.001150218 2 6 0.006539104 0.002766745 -0.002651598 3 1 -0.000076651 -0.000776418 -0.000216503 4 1 -0.000443562 -0.002934021 0.003901542 5 6 -0.003176010 -0.002278721 0.001968214 6 8 0.000607338 0.000035156 -0.000184676 7 6 0.003755419 0.003738013 0.002254583 8 8 -0.000651153 0.000855444 0.000461071 9 8 -0.003895521 -0.002128402 -0.002847551 10 6 -0.001457798 -0.000285005 -0.001361924 11 6 0.002104135 0.002844643 0.003367691 12 6 -0.000954037 0.004361930 -0.002380352 13 6 -0.004421374 -0.000704849 -0.002947705 14 6 0.007518030 0.003385197 -0.001303008 15 6 0.000014998 -0.006967272 -0.001530356 16 1 -0.000413920 0.000299872 0.000735163 17 1 0.000039208 0.000026539 -0.000233005 18 1 -0.000135996 0.000068532 0.000040516 19 1 0.000277272 0.000695769 0.002493859 20 1 -0.007322648 -0.004703498 0.003967199 21 1 -0.000125961 0.001345138 -0.000167543 22 1 0.003677805 0.004653948 -0.003677044 23 1 0.002071441 -0.001624440 -0.000838788 ------------------------------------------------------------------- Cartesian Forces: Max 0.007518030 RMS 0.002810758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006463773 RMS 0.002014077 Search for a saddle point. Step number 22 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.07998 -0.00038 0.01096 0.01289 0.01438 Eigenvalues --- 0.01634 0.01899 0.02095 0.02382 0.02632 Eigenvalues --- 0.02943 0.03265 0.03800 0.04246 0.04820 Eigenvalues --- 0.05364 0.06149 0.06586 0.07136 0.07769 Eigenvalues --- 0.07911 0.08827 0.10069 0.10322 0.10647 Eigenvalues --- 0.11122 0.11374 0.11667 0.12508 0.14122 Eigenvalues --- 0.14769 0.16221 0.17267 0.19977 0.22660 Eigenvalues --- 0.24611 0.26690 0.28953 0.32374 0.33018 Eigenvalues --- 0.33309 0.33786 0.35188 0.35868 0.35980 Eigenvalues --- 0.36740 0.37121 0.37671 0.39252 0.41625 Eigenvalues --- 0.42623 0.44515 0.48383 0.50117 0.52522 Eigenvalues --- 0.62952 0.69711 0.75789 0.85780 1.08336 Eigenvalues --- 1.21507 1.27776 1.921041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17073 -0.00236 -0.00399 0.01979 -0.00452 R6 R7 R8 R9 R10 1 0.30979 0.30945 -0.00538 0.00756 0.11671 R11 R12 R13 R14 R15 1 -0.00204 -0.00536 -0.09026 -0.12771 -0.00761 R16 R17 R18 R19 R20 1 -0.00742 0.14950 0.00111 -0.12808 0.00122 R21 R22 R23 R24 R25 1 -0.03530 -0.00597 0.01771 0.02827 0.00406 R26 R27 A1 A2 A3 1 0.00574 -0.00706 0.05422 0.01880 0.03130 A4 A5 A6 A7 A8 1 0.05009 0.04885 0.03570 0.02304 -0.02686 A9 A10 A11 A12 A13 1 0.00299 0.02887 -0.03981 -0.04269 0.01094 A14 A15 A16 A17 A18 1 -0.00291 0.05697 0.00339 -0.01971 0.03862 A19 A20 A21 A22 A23 1 0.03806 0.05758 0.00969 -0.05762 0.05394 A24 A25 A26 A27 A28 1 -0.05728 0.01131 -0.02369 0.04263 0.03098 A29 A30 A31 A32 A33 1 0.06086 0.05437 -0.05797 -0.03267 -0.02985 A34 A35 A36 A37 A38 1 -0.00075 0.05012 -0.03756 0.03876 -0.04603 A39 A40 A41 D1 D2 1 -0.00615 -0.00914 0.17805 -0.00363 -0.25697 D3 D4 D5 D6 D7 1 0.21084 -0.04249 -0.06566 0.01360 0.14469 D8 D9 D10 D11 D12 1 0.22395 0.05785 0.05924 0.01380 -0.18796 D13 D14 D15 D16 D17 1 -0.18657 -0.23201 0.02358 0.08602 -0.05214 D18 D19 D20 D21 D22 1 -0.05095 -0.07488 -0.04390 -0.01799 -0.00728 D23 D24 D25 D26 D27 1 -0.18330 -0.11875 -0.02527 0.03929 0.16396 D28 D29 D30 D31 D32 1 0.11199 0.09944 0.01222 -0.03975 -0.05230 D33 D34 D35 D36 D37 1 0.01949 0.06814 -0.05100 -0.00236 0.16099 D38 D39 D40 D41 D42 1 -0.00841 0.11979 -0.04960 -0.16952 -0.12767 D43 D44 D45 D46 D47 1 -0.12934 -0.00520 0.03665 0.03498 0.01623 D48 D49 D50 D51 D52 1 0.06294 0.10415 -0.08150 -0.03479 0.00642 D53 D54 D55 D56 D57 1 -0.03994 0.00677 0.04798 -0.12481 -0.02598 D58 1 -0.08395 RFO step: Lambda0=9.278827407D-06 Lambda=-1.75136608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02679515 RMS(Int)= 0.00077379 Iteration 2 RMS(Cart)= 0.00105568 RMS(Int)= 0.00026170 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00026170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66190 0.00646 0.00000 -0.00167 -0.00163 2.66027 R2 2.06656 -0.00086 0.00000 -0.00148 -0.00166 2.06490 R3 2.80978 0.00030 0.00000 0.00282 0.00277 2.81255 R4 2.07528 -0.00288 0.00000 0.00700 0.00695 2.08223 R5 2.81593 -0.00242 0.00000 -0.00202 -0.00199 2.81394 R6 4.57565 0.00082 0.00000 0.00186 0.00225 4.57790 R7 4.70631 -0.00201 0.00000 -0.01291 -0.01280 4.69351 R8 2.30724 -0.00056 0.00000 -0.00023 -0.00023 2.30702 R9 2.66518 -0.00182 0.00000 0.00112 0.00104 2.66622 R10 4.89638 -0.00293 0.00000 0.02256 0.02183 4.91821 R11 2.30801 -0.00104 0.00000 -0.00034 -0.00034 2.30767 R12 2.65389 0.00546 0.00000 0.00306 0.00300 2.65688 R13 4.48335 -0.00012 0.00000 -0.07181 -0.07159 4.41176 R14 2.63830 0.00265 0.00000 -0.00082 -0.00077 2.63753 R15 2.81251 0.00262 0.00000 -0.00052 -0.00026 2.81225 R16 2.08235 0.00028 0.00000 -0.00034 -0.00034 2.08201 R17 2.63914 -0.00183 0.00000 0.00090 0.00094 2.64008 R18 2.07746 0.00003 0.00000 -0.00016 -0.00016 2.07730 R19 2.63238 0.00354 0.00000 -0.00030 -0.00031 2.63207 R20 2.07842 -0.00002 0.00000 0.00026 0.00026 2.07868 R21 2.82191 0.00182 0.00000 -0.00210 -0.00208 2.81983 R22 2.08183 -0.00037 0.00000 -0.00001 -0.00001 2.08182 R23 2.87436 -0.00204 0.00000 -0.00156 -0.00155 2.87281 R24 2.12444 0.00129 0.00000 0.00005 0.00017 2.12462 R25 2.12898 0.00004 0.00000 -0.00121 -0.00121 2.12777 R26 2.13181 0.00000 0.00000 -0.00110 -0.00110 2.13071 R27 2.13561 -0.00497 0.00000 -0.00171 -0.00180 2.13380 A1 2.19377 -0.00072 0.00000 -0.00459 -0.00460 2.18917 A2 1.86191 0.00264 0.00000 -0.00419 -0.00428 1.85763 A3 2.11096 -0.00206 0.00000 0.00007 -0.00003 2.11093 A4 2.17436 0.00176 0.00000 0.01294 0.01280 2.18716 A5 1.86999 -0.00259 0.00000 0.00650 0.00648 1.87646 A6 2.10203 0.00087 0.00000 -0.00745 -0.00751 2.09451 A7 2.35144 0.00139 0.00000 -0.00078 -0.00077 2.35067 A8 1.90625 -0.00220 0.00000 0.00173 0.00170 1.90795 A9 2.02542 0.00080 0.00000 -0.00092 -0.00091 2.02450 A10 2.35416 0.00133 0.00000 0.00185 0.00180 2.35596 A11 1.90095 0.00028 0.00000 -0.00316 -0.00322 1.89773 A12 1.60016 -0.00352 0.00000 -0.00105 -0.00190 1.59826 A13 2.02806 -0.00161 0.00000 0.00132 0.00143 2.02949 A14 1.59709 0.00017 0.00000 0.02653 0.02658 1.62368 A15 1.49405 0.00460 0.00000 -0.03238 -0.03145 1.46260 A16 1.88215 0.00190 0.00000 0.00098 0.00087 1.88302 A17 2.06785 0.00010 0.00000 -0.00711 -0.00723 2.06063 A18 2.10961 -0.00029 0.00000 0.00253 0.00254 2.11215 A19 2.02802 -0.00001 0.00000 0.00115 0.00120 2.02922 A20 2.06169 -0.00121 0.00000 -0.00286 -0.00286 2.05883 A21 2.10902 0.00049 0.00000 0.00153 0.00152 2.11054 A22 2.10171 0.00059 0.00000 0.00026 0.00026 2.10196 A23 2.06270 -0.00098 0.00000 0.00235 0.00230 2.06500 A24 2.09862 0.00028 0.00000 -0.00146 -0.00142 2.09720 A25 2.10616 0.00081 0.00000 -0.00117 -0.00115 2.10500 A26 2.07920 0.00336 0.00000 0.00223 0.00208 2.08129 A27 2.11852 -0.00173 0.00000 -0.00337 -0.00332 2.11519 A28 2.03350 -0.00192 0.00000 -0.00101 -0.00093 2.03256 A29 1.99051 -0.00389 0.00000 -0.00026 -0.00031 1.99020 A30 1.84998 0.00605 0.00000 0.01390 0.01338 1.86336 A31 1.87175 -0.00031 0.00000 0.00694 0.00705 1.87880 A32 1.99796 -0.00218 0.00000 -0.02662 -0.02618 1.97179 A33 1.87287 0.00296 0.00000 0.01234 0.01203 1.88490 A34 1.87416 -0.00264 0.00000 -0.00502 -0.00489 1.86927 A35 1.97040 0.00241 0.00000 -0.00146 -0.00193 1.96847 A36 1.87138 -0.00234 0.00000 -0.00201 -0.00175 1.86962 A37 1.95273 0.00048 0.00000 -0.00713 -0.00693 1.94579 A38 1.89368 0.00024 0.00000 0.00503 0.00509 1.89878 A39 1.94508 -0.00235 0.00000 -0.00549 -0.00537 1.93971 A40 1.82190 0.00145 0.00000 0.01285 0.01260 1.83450 A41 1.92864 0.00299 0.00000 0.03496 0.03370 1.96234 D1 -0.01533 -0.00025 0.00000 0.03969 0.03970 0.02437 D2 -2.61467 -0.00037 0.00000 0.02097 0.02066 -2.59401 D3 2.62358 -0.00099 0.00000 0.02248 0.02246 2.64604 D4 0.02424 -0.00111 0.00000 0.00376 0.00342 0.02766 D5 -3.13054 0.00035 0.00000 -0.01495 -0.01492 3.13773 D6 0.02504 0.00096 0.00000 -0.01699 -0.01658 0.00847 D7 -0.46270 0.00003 0.00000 -0.03271 -0.03273 -0.49544 D8 2.69288 0.00064 0.00000 -0.03475 -0.03439 2.65849 D9 3.08004 0.00055 0.00000 0.00877 0.00885 3.08888 D10 -0.06621 0.00106 0.00000 0.01082 0.01095 -0.05526 D11 -1.56593 -0.00260 0.00000 0.04542 0.04482 -1.52111 D12 0.45375 0.00004 0.00000 -0.01636 -0.01623 0.43751 D13 -2.69250 0.00055 0.00000 -0.01431 -0.01413 -2.70663 D14 2.09097 -0.00311 0.00000 0.02029 0.01974 2.11071 D15 -0.06666 -0.00032 0.00000 0.02379 0.02350 -0.04317 D16 3.08599 0.00015 0.00000 0.02218 0.02219 3.10818 D17 0.08155 -0.00020 0.00000 -0.02160 -0.02146 0.06009 D18 -3.06372 0.00021 0.00000 -0.01998 -0.01980 -3.08352 D19 1.65712 -0.00237 0.00000 -0.03356 -0.03390 1.62322 D20 0.12984 -0.00508 0.00000 -0.08151 -0.08153 0.04831 D21 2.48587 -0.00397 0.00000 -0.07793 -0.07776 2.40811 D22 -1.76989 -0.00564 0.00000 -0.07826 -0.07850 -1.84840 D23 0.62360 0.00050 0.00000 0.01116 0.01110 0.63470 D24 -2.67451 -0.00040 0.00000 0.00344 0.00343 -2.67108 D25 -2.94684 -0.00002 0.00000 0.00239 0.00232 -2.94452 D26 0.03823 -0.00091 0.00000 -0.00533 -0.00535 0.03289 D27 -0.67567 -0.00070 0.00000 -0.03554 -0.03553 -0.71120 D28 1.40896 -0.00051 0.00000 -0.03151 -0.03153 1.37743 D29 -2.88663 0.00012 0.00000 -0.02100 -0.02108 -2.90771 D30 2.87500 -0.00014 0.00000 -0.02763 -0.02762 2.84738 D31 -1.32355 0.00005 0.00000 -0.02360 -0.02362 -1.34717 D32 0.66405 0.00068 0.00000 -0.01309 -0.01317 0.65088 D33 0.03993 -0.00169 0.00000 0.00213 0.00216 0.04209 D34 2.99329 -0.00094 0.00000 0.00037 0.00044 2.99373 D35 -2.94582 -0.00079 0.00000 0.00970 0.00966 -2.93616 D36 0.00754 -0.00004 0.00000 0.00794 0.00794 0.01548 D37 -0.61820 -0.00042 0.00000 0.00728 0.00737 -0.61083 D38 2.87600 0.00086 0.00000 0.01452 0.01457 2.89058 D39 2.71247 -0.00111 0.00000 0.00907 0.00913 2.72160 D40 -0.07651 0.00017 0.00000 0.01631 0.01633 -0.06018 D41 0.51148 0.00084 0.00000 -0.03161 -0.03172 0.47976 D42 2.72562 -0.00001 0.00000 -0.05554 -0.05555 2.67007 D43 -1.55952 -0.00032 0.00000 -0.05155 -0.05145 -1.61097 D44 -2.96585 -0.00041 0.00000 -0.03902 -0.03910 -3.00496 D45 -0.75172 -0.00126 0.00000 -0.06295 -0.06293 -0.81465 D46 1.24633 -0.00156 0.00000 -0.05896 -0.05883 1.18750 D47 0.11397 -0.00014 0.00000 0.04257 0.04266 0.15663 D48 -1.95773 0.00114 0.00000 0.04263 0.04266 -1.91508 D49 2.32898 0.00053 0.00000 0.02721 0.02743 2.35641 D50 -2.02096 -0.00344 0.00000 0.04547 0.04582 -1.97514 D51 2.19052 -0.00217 0.00000 0.04554 0.04581 2.23633 D52 0.19405 -0.00277 0.00000 0.03012 0.03059 0.22464 D53 2.18433 -0.00085 0.00000 0.05944 0.05959 2.24393 D54 0.11263 0.00043 0.00000 0.05950 0.05958 0.17221 D55 -1.88384 -0.00018 0.00000 0.04408 0.04436 -1.83948 D56 -0.78212 -0.00026 0.00000 0.06321 0.06388 -0.71823 D57 1.42752 -0.00212 0.00000 0.05521 0.05565 1.48317 D58 -2.77851 -0.00157 0.00000 0.05099 0.05170 -2.72680 Item Value Threshold Converged? Maximum Force 0.006464 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.127970 0.001800 NO RMS Displacement 0.026425 0.001200 NO Predicted change in Energy=-6.997854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709579 1.353893 -0.216959 2 6 0 0.695900 1.332058 -0.293948 3 1 0 -1.349912 2.171850 -0.555941 4 1 0 1.325069 2.147202 -0.686117 5 6 0 -1.158786 -0.061534 -0.316631 6 8 0 -2.243941 -0.620715 -0.304148 7 6 0 1.112545 -0.085439 -0.479530 8 8 0 2.178509 -0.656973 -0.647807 9 8 0 -0.031696 -0.901400 -0.438891 10 6 0 -1.286907 1.698782 1.819105 11 6 0 -0.603485 2.915199 1.855238 12 6 0 0.793152 2.882517 1.843086 13 6 0 1.424196 1.644785 1.744213 14 6 0 0.808926 0.457716 2.406741 15 6 0 -0.701627 0.544760 2.554192 16 1 0 -2.373668 1.663223 1.641487 17 1 0 -1.139205 3.867868 1.737772 18 1 0 1.366807 3.814261 1.730163 19 1 0 2.494850 1.568416 1.496210 20 1 0 1.141897 -0.446118 1.826859 21 1 0 -0.952710 0.683902 3.644562 22 1 0 -1.196115 -0.426787 2.259947 23 1 0 1.254722 0.372694 3.437198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 H 1.092699 2.226936 0.000000 4 H 2.233661 1.101866 2.678260 0.000000 5 C 1.488339 2.320016 2.254286 3.344334 0.000000 6 O 2.502188 3.529319 2.942976 4.532670 1.220820 7 C 2.336826 1.489071 3.341391 2.252228 2.277290 8 O 3.545457 2.505911 4.523322 2.931420 3.406137 9 O 2.365401 2.353452 3.346081 3.346028 1.410905 10 C 2.144251 2.920789 2.422521 3.646867 2.770649 11 C 2.596715 2.968794 2.631255 3.281406 3.726434 12 C 2.972991 2.642025 3.294404 2.687097 4.140275 13 C 2.912698 2.186851 3.642003 2.483698 3.718925 14 C 3.161138 2.840946 4.046767 3.561817 3.399746 15 C 2.886873 3.268765 3.569401 4.144264 2.969548 16 H 2.513701 3.643875 2.476987 4.396888 2.878359 17 H 3.213350 3.731733 2.860418 3.861163 4.434090 18 H 3.762456 3.272381 3.912077 2.935854 5.058633 19 H 3.639964 2.548873 4.399734 2.542820 4.392287 20 H 3.293204 2.803327 4.329042 3.615786 3.167901 21 H 3.926746 4.318551 4.473922 5.107279 4.035987 22 H 3.089110 3.632580 3.834814 4.654147 2.602606 23 H 4.263108 3.892829 5.095708 4.489494 4.483839 6 7 8 9 10 6 O 0.000000 7 C 3.403421 0.000000 8 O 4.435931 1.221167 0.000000 9 O 2.234047 1.405963 2.233473 0.000000 10 C 3.286972 3.771543 4.862546 3.665385 0.000000 11 C 4.456089 4.171298 5.173504 4.489587 1.395722 12 C 5.109519 3.782238 4.544420 4.495088 2.393417 13 C 4.773207 2.834755 3.404238 3.656313 2.712675 14 C 4.222788 2.952586 3.528251 3.263658 2.505609 15 C 3.450677 3.590521 4.471258 3.390978 1.488177 16 H 3.003114 4.439618 5.598794 4.048467 1.101754 17 H 5.053440 5.061170 6.096917 5.358204 2.175630 18 H 6.070003 4.489438 5.128892 5.375692 3.394902 19 H 5.521751 2.923963 3.106323 4.028405 3.797755 20 H 4.004444 2.334605 2.691282 2.591954 3.240330 21 H 4.354493 4.676034 5.479682 4.476163 2.115173 22 H 2.776713 3.598772 4.460506 2.977390 2.172701 23 H 5.217775 3.945993 4.312872 4.278113 3.291901 11 12 13 14 15 11 C 0.000000 12 C 1.397072 0.000000 13 C 2.395364 1.392830 0.000000 14 C 2.887608 2.489501 1.492191 0.000000 15 C 2.473288 2.864463 2.526905 1.520227 0.000000 16 H 2.178688 3.399421 3.799298 3.488232 2.209006 17 H 1.099260 2.171638 3.393106 3.983952 3.449792 18 H 2.169333 1.099990 2.170281 3.469205 3.955640 19 H 3.397411 2.177834 1.101652 2.214737 3.519185 20 H 3.787560 3.346893 2.111492 1.124299 2.215724 21 H 2.881375 3.335754 3.191286 2.164884 1.127523 22 H 3.418168 3.883613 3.379856 2.196380 1.129160 23 H 3.524183 3.008896 2.124414 1.125968 2.153279 16 17 18 19 20 16 H 0.000000 17 H 2.528563 0.000000 18 H 4.315782 2.506597 0.000000 19 H 4.871607 4.307225 2.524091 0.000000 20 H 4.104007 4.880761 4.267407 2.449114 0.000000 21 H 2.643955 3.715947 4.340994 4.157337 2.994723 22 H 2.477351 4.326658 4.983546 4.264663 2.377864 23 H 4.249148 4.564557 3.843296 2.595208 1.810076 21 22 23 21 H 0.000000 22 H 1.791657 0.000000 23 H 2.238885 2.834024 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 -0.256509 0.670306 -1.132712 2 6 0 -0.348615 -0.733799 -1.090476 3 1 0 0.106182 1.256096 -1.980824 4 1 0 -0.045597 -1.416651 -1.900416 5 6 0 -1.335778 1.189846 -0.249303 6 8 0 -1.711321 2.302705 0.083734 7 6 0 -1.503193 -1.081046 -0.216577 8 8 0 -2.048304 -2.120248 0.121300 9 8 0 -2.042756 0.105126 0.311248 10 6 0 1.416050 1.291266 0.056728 11 6 0 2.304303 0.546423 -0.720612 12 6 0 2.249614 -0.846287 -0.624806 13 6 0 1.281017 -1.414292 0.199308 14 6 0 0.898388 -0.717467 1.462109 15 6 0 1.088050 0.790270 1.419112 16 1 0 1.284734 2.372401 -0.109903 17 1 0 2.916087 1.027560 -1.496885 18 1 0 2.831444 -1.471232 -1.318272 19 1 0 1.036300 -2.486604 0.136894 20 1 0 -0.159723 -1.020297 1.691768 21 1 0 1.950064 1.067216 2.091080 22 1 0 0.193299 1.325725 1.852368 23 1 0 1.546291 -1.126198 2.287314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166170 0.8861636 0.6809592 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 425.1189264527 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= 12.633235 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.327011 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= -1.220037 Diff=-0.893D+00 RMSDP= 0.240D-02. It= 4 PL= 0.311D-02 DiagD=F ESCF= -1.357155 Diff=-0.137D+00 RMSDP= 0.300D-03. It= 5 PL= 0.171D-02 DiagD=F ESCF= -1.318680 Diff= 0.385D-01 RMSDP= 0.124D-03. It= 6 PL= 0.739D-03 DiagD=F ESCF= -1.319062 Diff=-0.382D-03 RMSDP= 0.120D-03. It= 7 PL= 0.115D-03 DiagD=F ESCF= -1.319291 Diff=-0.229D-03 RMSDP= 0.166D-04. It= 8 PL= 0.637D-04 DiagD=F ESCF= -1.319192 Diff= 0.991D-04 RMSDP= 0.120D-04. It= 9 PL= 0.356D-04 DiagD=F ESCF= -1.319194 Diff=-0.233D-05 RMSDP= 0.219D-04. It= 10 PL= 0.104D-04 DiagD=F ESCF= -1.319199 Diff=-0.509D-05 RMSDP= 0.359D-05. It= 11 PL= 0.907D-05 DiagD=F ESCF= -1.319197 Diff= 0.241D-05 RMSDP= 0.272D-05. 3-point extrapolation. It= 12 PL= 0.607D-05 DiagD=F ESCF= -1.319197 Diff=-0.116D-06 RMSDP= 0.697D-05. It= 13 PL= 0.240D-04 DiagD=F ESCF= -1.319197 Diff=-0.523D-07 RMSDP= 0.314D-05. It= 14 PL= 0.714D-05 DiagD=F ESCF= -1.319197 Diff= 0.104D-06 RMSDP= 0.238D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.319197 Diff=-0.891D-07 RMSDP= 0.704D-05. It= 16 PL= 0.512D-06 DiagD=F ESCF= -1.319197 Diff=-0.450D-06 RMSDP= 0.130D-06. It= 17 PL= 0.574D-06 DiagD=F ESCF= -1.319197 Diff= 0.329D-06 RMSDP= 0.975D-07. Energy= -0.048480538905 NIter= 18. Dipole moment= 2.065322 -0.101420 -0.716992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002372644 -0.004035684 0.000470761 2 6 0.010175009 0.005601355 -0.002192809 3 1 -0.000803139 -0.000267964 0.000245268 4 1 -0.002871258 -0.004397446 0.004056259 5 6 -0.002686929 -0.002172989 0.001294760 6 8 0.000504600 0.000028441 -0.000267663 7 6 0.001376611 0.003169585 0.001283001 8 8 -0.000861310 0.000734220 0.000338311 9 8 -0.003300963 -0.001389163 -0.001937693 10 6 -0.001992210 0.000186683 -0.000959124 11 6 0.002625587 0.003007027 0.001740217 12 6 -0.000990676 0.004563076 -0.002347478 13 6 -0.003798914 -0.000403801 -0.001745278 14 6 0.006423437 0.000963976 -0.001297921 15 6 -0.000481254 -0.006113723 -0.001855294 16 1 -0.000462438 0.000402267 0.000756490 17 1 0.000057617 0.000068396 -0.000026066 18 1 -0.000108884 0.000043018 0.000163065 19 1 0.000125794 0.000367921 0.001768810 20 1 -0.004974290 -0.003992069 0.004001641 21 1 -0.000079824 0.000687615 -0.000124131 22 1 0.003195363 0.003809776 -0.002746387 23 1 0.001300714 -0.000860516 -0.000618740 ------------------------------------------------------------------- Cartesian Forces: Max 0.010175009 RMS 0.002698599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006184148 RMS 0.001839916 Search for a saddle point. Step number 23 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 Eigenvalues --- -0.08292 0.00336 0.00940 0.01259 0.01440 Eigenvalues --- 0.01586 0.01909 0.02107 0.02407 0.02608 Eigenvalues --- 0.02952 0.03267 0.03825 0.04337 0.04910 Eigenvalues --- 0.05512 0.06108 0.06651 0.07371 0.07900 Eigenvalues --- 0.08032 0.08945 0.10053 0.10296 0.10684 Eigenvalues --- 0.11123 0.11369 0.11687 0.12500 0.14475 Eigenvalues --- 0.14832 0.16287 0.17256 0.20026 0.22739 Eigenvalues --- 0.24955 0.27111 0.28997 0.32395 0.33048 Eigenvalues --- 0.33350 0.33940 0.35241 0.35896 0.36157 Eigenvalues --- 0.36741 0.37141 0.37682 0.39325 0.42132 Eigenvalues --- 0.42665 0.44563 0.48573 0.50201 0.52574 Eigenvalues --- 0.63054 0.69734 0.75929 0.86201 1.09457 Eigenvalues --- 1.21541 1.27783 1.951751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16833 -0.00291 -0.00607 0.01701 -0.00266 R6 R7 R8 R9 R10 1 0.29545 0.34590 -0.00522 0.00747 0.12372 R11 R12 R13 R14 R15 1 -0.00164 -0.00776 -0.07866 -0.12755 -0.00926 R16 R17 R18 R19 R20 1 -0.00731 0.14930 0.00118 -0.12880 0.00106 R21 R22 R23 R24 R25 1 -0.03409 -0.00556 0.01755 0.02475 0.00408 R26 R27 A1 A2 A3 1 0.00670 -0.00548 0.05929 0.02242 0.03331 A4 A5 A6 A7 A8 1 0.03263 0.04315 0.03503 0.02384 -0.02839 A9 A10 A11 A12 A13 1 0.00381 0.02833 -0.03678 -0.04969 0.00844 A14 A15 A16 A17 A18 1 -0.00528 0.06150 0.00253 -0.01230 0.03668 A19 A20 A21 A22 A23 1 0.03739 0.05910 0.00884 -0.05691 0.05279 A24 A25 A26 A27 A28 1 -0.05515 0.01116 -0.02060 0.04283 0.03042 A29 A30 A31 A32 A33 1 0.05998 0.04950 -0.05861 -0.02544 -0.03364 A34 A35 A36 A37 A38 1 0.00310 0.05165 -0.03827 0.04364 -0.04806 A39 A40 A41 D1 D2 1 -0.00405 -0.01430 0.17941 -0.03952 -0.26302 D3 D4 D5 D6 D7 1 0.18658 -0.03692 -0.06752 0.01353 0.15584 D8 D9 D10 D11 D12 1 0.23689 0.05516 0.04973 0.00129 -0.15316 D13 D14 D15 D16 D17 1 -0.15859 -0.20703 0.01747 0.08137 -0.04219 D18 D19 D20 D21 D22 1 -0.04642 -0.06995 -0.03596 -0.01307 -0.00372 D23 D24 D25 D26 D27 1 -0.19266 -0.12219 -0.02620 0.04427 0.17729 D28 D29 D30 D31 D32 1 0.12331 0.10693 0.01809 -0.03588 -0.05226 D33 D34 D35 D36 D37 1 0.01972 0.07286 -0.05677 -0.00364 0.16785 D38 D39 D40 D41 D42 1 -0.00675 0.12193 -0.05267 -0.17188 -0.12578 D43 D44 D45 D46 D47 1 -0.12602 -0.00221 0.04389 0.04365 0.01164 D48 D49 D50 D51 D52 1 0.05946 0.10728 -0.08158 -0.03376 0.01406 D53 D54 D55 D56 D57 1 -0.04817 -0.00035 0.04746 -0.12683 -0.03039 D58 1 -0.08471 RFO step: Lambda0=3.787731199D-05 Lambda=-9.21694065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01573910 RMS(Int)= 0.00020694 Iteration 2 RMS(Cart)= 0.00031424 RMS(Int)= 0.00010466 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00618 0.00000 0.00425 0.00427 2.66455 R2 2.06490 0.00013 0.00000 0.00019 0.00018 2.06509 R3 2.81255 0.00001 0.00000 -0.00137 -0.00137 2.81118 R4 2.08223 -0.00537 0.00000 -0.00995 -0.00999 2.07223 R5 2.81394 -0.00190 0.00000 0.00004 0.00005 2.81398 R6 4.57790 0.00015 0.00000 0.03960 0.03961 4.61752 R7 4.69351 -0.00203 0.00000 -0.02584 -0.02574 4.66777 R8 2.30702 -0.00046 0.00000 -0.00040 -0.00040 2.30662 R9 2.66622 -0.00247 0.00000 -0.00240 -0.00243 2.66379 R10 4.91821 -0.00230 0.00000 -0.02107 -0.02129 4.89693 R11 2.30767 -0.00114 0.00000 -0.00106 -0.00106 2.30661 R12 2.65688 0.00432 0.00000 0.00051 0.00048 2.65736 R13 4.41176 0.00052 0.00000 -0.03500 -0.03489 4.37688 R14 2.63753 0.00315 0.00000 -0.00019 -0.00017 2.63737 R15 2.81225 0.00322 0.00000 0.00592 0.00595 2.81820 R16 2.08201 0.00032 0.00000 0.00023 0.00023 2.08224 R17 2.64008 -0.00190 0.00000 -0.00062 -0.00061 2.63948 R18 2.07730 0.00003 0.00000 -0.00021 -0.00021 2.07709 R19 2.63207 0.00355 0.00000 -0.00001 -0.00002 2.63205 R20 2.07868 -0.00004 0.00000 -0.00072 -0.00072 2.07797 R21 2.81983 0.00189 0.00000 -0.00296 -0.00293 2.81690 R22 2.08182 -0.00030 0.00000 0.00045 0.00045 2.08227 R23 2.87281 -0.00098 0.00000 0.00258 0.00259 2.87540 R24 2.12462 0.00147 0.00000 0.00075 0.00081 2.12542 R25 2.12777 0.00001 0.00000 -0.00147 -0.00147 2.12630 R26 2.13071 -0.00002 0.00000 0.00025 0.00025 2.13097 R27 2.13380 -0.00426 0.00000 -0.00879 -0.00882 2.12498 A1 2.18917 -0.00070 0.00000 -0.01215 -0.01223 2.17693 A2 1.85763 0.00307 0.00000 0.00394 0.00392 1.86155 A3 2.11093 -0.00236 0.00000 -0.00370 -0.00391 2.10703 A4 2.18716 0.00137 0.00000 -0.00450 -0.00483 2.18233 A5 1.87646 -0.00359 0.00000 -0.00484 -0.00487 1.87159 A6 2.09451 0.00196 0.00000 0.02280 0.02281 2.11732 A7 2.35067 0.00134 0.00000 0.00303 0.00301 2.35368 A8 1.90795 -0.00215 0.00000 -0.00224 -0.00222 1.90573 A9 2.02450 0.00080 0.00000 -0.00085 -0.00087 2.02363 A10 2.35596 0.00087 0.00000 0.00112 0.00112 2.35708 A11 1.89773 0.00095 0.00000 0.00193 0.00195 1.89968 A12 1.59826 -0.00263 0.00000 -0.00936 -0.00948 1.58878 A13 2.02949 -0.00182 0.00000 -0.00304 -0.00307 2.02642 A14 1.62368 0.00009 0.00000 0.01124 0.01113 1.63481 A15 1.46260 0.00366 0.00000 0.00156 0.00186 1.46446 A16 1.88302 0.00173 0.00000 0.00170 0.00167 1.88469 A17 2.06063 0.00050 0.00000 0.00766 0.00758 2.06821 A18 2.11215 -0.00049 0.00000 -0.00482 -0.00480 2.10735 A19 2.02922 -0.00005 0.00000 -0.00198 -0.00195 2.02728 A20 2.05883 -0.00103 0.00000 0.00109 0.00108 2.05991 A21 2.11054 0.00045 0.00000 -0.00127 -0.00126 2.10928 A22 2.10196 0.00051 0.00000 0.00069 0.00070 2.10266 A23 2.06500 -0.00096 0.00000 -0.00320 -0.00327 2.06173 A24 2.09720 0.00033 0.00000 0.00372 0.00373 2.10092 A25 2.10500 0.00076 0.00000 0.00169 0.00167 2.10668 A26 2.08129 0.00368 0.00000 0.01613 0.01606 2.09735 A27 2.11519 -0.00178 0.00000 -0.00832 -0.00830 2.10689 A28 2.03256 -0.00205 0.00000 -0.00583 -0.00579 2.02678 A29 1.99020 -0.00365 0.00000 -0.00459 -0.00457 1.98563 A30 1.86336 0.00471 0.00000 0.01915 0.01885 1.88221 A31 1.87880 -0.00015 0.00000 0.00003 0.00011 1.87890 A32 1.97179 -0.00089 0.00000 -0.02804 -0.02777 1.94402 A33 1.88490 0.00225 0.00000 0.01360 0.01347 1.89837 A34 1.86927 -0.00228 0.00000 0.00098 0.00100 1.87027 A35 1.96847 0.00191 0.00000 0.00092 0.00084 1.96931 A36 1.86962 -0.00181 0.00000 -0.00333 -0.00331 1.86632 A37 1.94579 0.00058 0.00000 -0.00272 -0.00264 1.94316 A38 1.89878 -0.00004 0.00000 -0.00168 -0.00168 1.89710 A39 1.93971 -0.00177 0.00000 0.00341 0.00345 1.94316 A40 1.83450 0.00104 0.00000 0.00329 0.00322 1.83772 A41 1.96234 0.00188 0.00000 0.02469 0.02461 1.98695 D1 0.02437 -0.00039 0.00000 0.04760 0.04742 0.07179 D2 -2.59401 -0.00025 0.00000 0.01469 0.01468 -2.57934 D3 2.64604 -0.00091 0.00000 0.02481 0.02460 2.67064 D4 0.02766 -0.00077 0.00000 -0.00810 -0.00814 0.01951 D5 3.13773 0.00022 0.00000 -0.00293 -0.00289 3.13484 D6 0.00847 0.00071 0.00000 0.00430 0.00438 0.01285 D7 -0.49544 0.00022 0.00000 -0.02768 -0.02776 -0.52319 D8 2.65849 0.00072 0.00000 -0.02045 -0.02048 2.63800 D9 3.08888 0.00013 0.00000 0.00426 0.00428 3.09316 D10 -0.05526 0.00068 0.00000 0.00940 0.00940 -0.04586 D11 -1.52111 -0.00228 0.00000 0.01094 0.01068 -1.51044 D12 0.43751 0.00034 0.00000 -0.01746 -0.01758 0.41994 D13 -2.70663 0.00090 0.00000 -0.01232 -0.01246 -2.71909 D14 2.11071 -0.00207 0.00000 -0.01079 -0.01119 2.09952 D15 -0.04317 -0.00032 0.00000 0.00152 0.00146 -0.04171 D16 3.10818 0.00007 0.00000 0.00721 0.00716 3.11534 D17 0.06009 -0.00001 0.00000 -0.00638 -0.00637 0.05372 D18 -3.08352 0.00043 0.00000 -0.00232 -0.00234 -3.08585 D19 1.62322 -0.00166 0.00000 -0.01600 -0.01602 1.60719 D20 0.04831 -0.00387 0.00000 -0.01941 -0.01937 0.02894 D21 2.40811 -0.00326 0.00000 -0.01820 -0.01824 2.38987 D22 -1.84840 -0.00508 0.00000 -0.02232 -0.02232 -1.87071 D23 0.63470 -0.00014 0.00000 -0.00879 -0.00878 0.62592 D24 -2.67108 -0.00057 0.00000 -0.00518 -0.00514 -2.67622 D25 -2.94452 -0.00025 0.00000 -0.00701 -0.00703 -2.95155 D26 0.03289 -0.00067 0.00000 -0.00340 -0.00339 0.02950 D27 -0.71120 -0.00010 0.00000 0.01355 0.01356 -0.69764 D28 1.37743 -0.00020 0.00000 0.00983 0.00981 1.38724 D29 -2.90771 0.00031 0.00000 0.01044 0.01040 -2.89731 D30 2.84738 0.00012 0.00000 0.01272 0.01275 2.86013 D31 -1.34717 0.00002 0.00000 0.00900 0.00899 -1.33818 D32 0.65088 0.00052 0.00000 0.00960 0.00958 0.66046 D33 0.04209 -0.00144 0.00000 -0.01049 -0.01043 0.03166 D34 2.99373 -0.00056 0.00000 0.00264 0.00271 2.99644 D35 -2.93616 -0.00101 0.00000 -0.01389 -0.01387 -2.95002 D36 0.01548 -0.00013 0.00000 -0.00076 -0.00073 0.01475 D37 -0.61083 -0.00003 0.00000 0.01960 0.01967 -0.59116 D38 2.89058 0.00084 0.00000 0.01434 0.01438 2.90495 D39 2.72160 -0.00087 0.00000 0.00619 0.00625 2.72785 D40 -0.06018 0.00000 0.00000 0.00093 0.00097 -0.05921 D41 0.47976 0.00038 0.00000 -0.01323 -0.01330 0.46647 D42 2.67007 0.00032 0.00000 -0.03803 -0.03805 2.63201 D43 -1.61097 -0.00008 0.00000 -0.02752 -0.02749 -1.63845 D44 -3.00496 -0.00046 0.00000 -0.00899 -0.00902 -3.01398 D45 -0.81465 -0.00052 0.00000 -0.03380 -0.03378 -0.84843 D46 1.18750 -0.00092 0.00000 -0.02329 -0.02321 1.16429 D47 0.15663 -0.00021 0.00000 -0.00179 -0.00178 0.15485 D48 -1.91508 0.00089 0.00000 0.00291 0.00295 -1.91213 D49 2.35641 0.00065 0.00000 -0.00198 -0.00189 2.35453 D50 -1.97514 -0.00299 0.00000 -0.00174 -0.00177 -1.97691 D51 2.23633 -0.00189 0.00000 0.00297 0.00296 2.23929 D52 0.22464 -0.00213 0.00000 -0.00193 -0.00187 0.22277 D53 2.24393 -0.00111 0.00000 0.00486 0.00489 2.24881 D54 0.17221 -0.00001 0.00000 0.00957 0.00961 0.18183 D55 -1.83948 -0.00026 0.00000 0.00467 0.00478 -1.83470 D56 -0.71823 -0.00043 0.00000 0.02548 0.02591 -0.69232 D57 1.48317 -0.00221 0.00000 0.01473 0.01496 1.49813 D58 -2.72680 -0.00144 0.00000 0.01577 0.01608 -2.71072 Item Value Threshold Converged? Maximum Force 0.006184 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.054722 0.001800 NO RMS Displacement 0.015748 0.001200 NO Predicted change in Energy=-4.506881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699335 1.344071 -0.216110 2 6 0 0.707961 1.317351 -0.299503 3 1 0 -1.328491 2.164528 -0.569967 4 1 0 1.332500 2.139747 -0.668425 5 6 0 -1.159638 -0.066612 -0.321398 6 8 0 -2.246993 -0.620929 -0.304782 7 6 0 1.112123 -0.104001 -0.483397 8 8 0 2.171774 -0.685931 -0.651832 9 8 0 -0.038469 -0.911648 -0.447564 10 6 0 -1.289495 1.707251 1.830031 11 6 0 -0.609873 2.925797 1.862500 12 6 0 0.786486 2.899145 1.842909 13 6 0 1.418429 1.661173 1.753321 14 6 0 0.814026 0.462870 2.401991 15 6 0 -0.698149 0.543230 2.550739 16 1 0 -2.378345 1.673838 1.664443 17 1 0 -1.150877 3.876093 1.751210 18 1 0 1.358855 3.831202 1.729726 19 1 0 2.491539 1.593161 1.512554 20 1 0 1.120168 -0.441797 1.807968 21 1 0 -0.947588 0.671965 3.642902 22 1 0 -1.191033 -0.420295 2.245502 23 1 0 1.273367 0.359950 3.423984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410018 0.000000 3 H 1.092796 2.222161 0.000000 4 H 2.228462 1.096579 2.662928 0.000000 5 C 1.487612 2.324599 2.251285 3.346520 0.000000 6 O 2.502865 3.533938 2.944952 4.535013 1.220609 7 C 2.334466 1.489096 3.333214 2.262124 2.277836 8 O 3.543165 2.505997 4.514828 2.947729 3.404563 9 O 2.361902 2.355317 3.337963 3.352513 1.409618 10 C 2.160297 2.945635 2.443484 3.647491 2.791433 11 C 2.613519 2.999674 2.648177 3.285768 3.745152 12 C 2.977495 2.664238 3.291620 2.679854 4.155399 13 C 2.909319 2.199333 3.632713 2.470075 3.733112 14 C 3.149798 2.835393 4.039623 3.536691 3.404783 15 C 2.880416 3.271129 3.572778 4.127399 2.972212 16 H 2.542499 3.675521 2.517053 4.407915 2.908260 17 H 3.238113 3.769332 2.889441 3.877718 4.454290 18 H 3.769382 3.295585 3.910016 2.934765 5.073743 19 H 3.637581 2.557493 4.388164 2.529584 4.410138 20 H 3.255274 2.775959 4.294583 3.583570 3.142050 21 H 3.924962 4.324341 4.485655 5.093204 4.038085 22 H 3.068271 3.619757 3.824535 4.627418 2.591341 23 H 4.255623 3.885956 5.096843 4.463069 4.486574 6 7 8 9 10 6 O 0.000000 7 C 3.403348 0.000000 8 O 4.432851 1.220603 0.000000 9 O 2.232147 1.406214 2.231109 0.000000 10 C 3.300705 3.794779 4.885421 3.689327 0.000000 11 C 4.467275 4.200974 5.206150 4.515405 1.395634 12 C 5.119131 3.812692 4.582087 4.522052 2.393841 13 C 4.783210 2.865758 3.444007 3.685899 2.709402 14 C 4.227420 2.955616 3.533985 3.276585 2.510064 15 C 3.450823 3.591931 4.472555 3.397302 1.491326 16 H 3.026724 4.467359 5.624697 4.076804 1.101876 17 H 5.064759 5.094682 6.134059 5.384656 2.174696 18 H 6.079707 4.521572 5.170797 5.402567 3.396319 19 H 5.537020 2.960906 3.159283 4.064120 3.796054 20 H 3.979143 2.316144 2.686278 2.578880 3.228834 21 H 4.352498 4.676630 5.478962 4.479535 2.115471 22 H 2.767536 3.584892 4.446748 2.970258 2.169968 23 H 5.220992 3.938130 4.302705 4.280976 3.305173 11 12 13 14 15 11 C 0.000000 12 C 1.396751 0.000000 13 C 2.392740 1.392822 0.000000 14 C 2.895608 2.499753 1.490639 0.000000 15 C 2.481550 2.873239 2.523009 1.521597 0.000000 16 H 2.175803 3.398439 3.797835 3.493087 2.210623 17 H 1.099151 2.171684 3.392227 3.991797 3.457193 18 H 2.171008 1.099612 2.170975 3.477706 3.964352 19 H 3.393691 2.173001 1.101889 2.209684 3.514868 20 H 3.786385 3.357746 2.124719 1.124726 2.197331 21 H 2.891996 3.347733 3.185448 2.164916 1.127658 22 H 3.417713 3.884757 3.374024 2.196526 1.124492 23 H 3.545193 3.030571 2.122578 1.125192 2.164030 16 17 18 19 20 16 H 0.000000 17 H 2.522724 0.000000 18 H 4.315686 2.510225 0.000000 19 H 4.872920 4.305337 2.517730 0.000000 20 H 4.090979 4.879041 4.280376 2.471635 0.000000 21 H 2.639151 3.726428 4.354388 4.149045 2.980447 22 H 2.476436 4.324914 4.984293 4.260581 2.352349 23 H 4.261137 4.586762 3.863600 2.580371 1.810463 21 22 23 21 H 0.000000 22 H 1.790258 0.000000 23 H 2.253423 2.840927 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 -0.253463 0.662465 -1.125975 2 6 0 -0.358407 -0.743121 -1.087688 3 1 0 0.106371 1.236772 -1.983235 4 1 0 -0.032507 -1.420748 -1.885871 5 6 0 -1.335313 1.194773 -0.254632 6 8 0 -1.702287 2.310361 0.078052 7 6 0 -1.519519 -1.075283 -0.216544 8 8 0 -2.077113 -2.106379 0.123757 9 8 0 -2.054779 0.117549 0.301227 10 6 0 1.436062 1.287973 0.066135 11 6 0 2.324500 0.545068 -0.712688 12 6 0 2.263965 -0.847861 -0.629036 13 6 0 1.295929 -1.414657 0.196554 14 6 0 0.891870 -0.729308 1.457125 15 6 0 1.082830 0.779873 1.423012 16 1 0 1.319014 2.372115 -0.092190 17 1 0 2.944119 1.031041 -1.479522 18 1 0 2.846989 -1.472311 -1.321345 19 1 0 1.058938 -2.488748 0.130790 20 1 0 -0.178140 -1.002569 1.670235 21 1 0 1.936341 1.051793 2.107986 22 1 0 0.186020 1.315237 1.839666 23 1 0 1.515555 -1.154364 2.291631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194837 0.8780303 0.6760079 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 424.5259415038 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= 12.577617 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.346324 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.234315 Diff=-0.888D+00 RMSDP= 0.239D-02. It= 4 PL= 0.318D-02 DiagD=F ESCF= -1.370141 Diff=-0.136D+00 RMSDP= 0.315D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -1.332280 Diff= 0.379D-01 RMSDP= 0.145D-03. It= 6 PL= 0.698D-03 DiagD=F ESCF= -1.332750 Diff=-0.471D-03 RMSDP= 0.166D-03. It= 7 PL= 0.133D-03 DiagD=F ESCF= -1.333124 Diff=-0.374D-03 RMSDP= 0.367D-04. It= 8 PL= 0.671D-04 DiagD=F ESCF= -1.332988 Diff= 0.136D-03 RMSDP= 0.276D-04. 3-point extrapolation. It= 9 PL= 0.479D-04 DiagD=F ESCF= -1.333000 Diff=-0.120D-04 RMSDP= 0.642D-04. It= 10 PL= 0.175D-03 DiagD=F ESCF= -1.333007 Diff=-0.679D-05 RMSDP= 0.326D-04. It= 11 PL= 0.516D-04 DiagD=F ESCF= -1.332994 Diff= 0.132D-04 RMSDP= 0.247D-04. It= 12 PL= 0.409D-04 DiagD=F ESCF= -1.333003 Diff=-0.957D-05 RMSDP= 0.767D-04. It= 13 PL= 0.565D-05 DiagD=F ESCF= -1.333056 Diff=-0.525D-04 RMSDP= 0.963D-06. It= 14 PL= 0.590D-05 DiagD=F ESCF= -1.333016 Diff= 0.396D-04 RMSDP= 0.568D-06. It= 15 PL= 0.236D-05 DiagD=F ESCF= -1.333016 Diff=-0.567D-08 RMSDP= 0.488D-06. It= 16 PL= 0.491D-06 DiagD=F ESCF= -1.333016 Diff=-0.338D-08 RMSDP= 0.113D-06. It= 17 PL= 0.435D-06 DiagD=F ESCF= -1.333016 Diff= 0.944D-09 RMSDP= 0.805D-07. Energy= -0.048988401454 NIter= 18. Dipole moment= 2.062430 -0.114587 -0.722174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285731 -0.002330010 -0.003640654 2 6 0.000917188 0.003540853 0.000268428 3 1 -0.001444729 0.000069464 0.001990318 4 1 -0.000330400 -0.003286426 0.002119427 5 6 -0.002158385 -0.001670806 0.002865191 6 8 -0.000090542 0.000127793 -0.000588573 7 6 0.001656794 0.004146678 0.001027646 8 8 0.000325861 0.000460323 0.000204608 9 8 -0.002456740 -0.001915703 -0.001991874 10 6 -0.000165243 0.000513644 0.001073923 11 6 -0.000839043 0.000021589 0.000793658 12 6 0.001474886 -0.000094002 -0.001345059 13 6 -0.000883677 0.001071247 -0.001256920 14 6 0.002433623 0.000607743 -0.002307010 15 6 0.000031069 -0.000200679 -0.000521840 16 1 -0.000016629 -0.000004980 -0.000013948 17 1 0.000011103 0.000148100 -0.000344570 18 1 -0.000103538 0.000027646 -0.000135227 19 1 0.000249284 0.000211537 0.001438855 20 1 -0.002387368 -0.002742472 0.003952548 21 1 -0.000191821 0.000529227 -0.000097612 22 1 0.002228721 0.001496766 -0.003245809 23 1 0.000453855 -0.000727534 -0.000245506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146678 RMS 0.001608701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004896919 RMS 0.001239376 Search for a saddle point. Step number 24 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 Eigenvalues --- -0.08385 0.00314 0.00475 0.01216 0.01414 Eigenvalues --- 0.01665 0.02022 0.02238 0.02399 0.02626 Eigenvalues --- 0.02954 0.03356 0.03796 0.04376 0.04790 Eigenvalues --- 0.05582 0.06029 0.06680 0.07462 0.07886 Eigenvalues --- 0.08053 0.09121 0.10061 0.10346 0.10847 Eigenvalues --- 0.11156 0.11393 0.11737 0.12466 0.14791 Eigenvalues --- 0.14849 0.16354 0.17351 0.20069 0.22694 Eigenvalues --- 0.25007 0.27084 0.29002 0.32401 0.33058 Eigenvalues --- 0.33360 0.33981 0.35241 0.35891 0.36100 Eigenvalues --- 0.36748 0.37131 0.37685 0.39347 0.42131 Eigenvalues --- 0.42688 0.44660 0.48722 0.50244 0.52609 Eigenvalues --- 0.63064 0.69817 0.76003 0.86187 1.09917 Eigenvalues --- 1.21546 1.27780 1.951521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16900 -0.00184 -0.00548 0.01419 -0.00347 R6 R7 R8 R9 R10 1 0.30654 0.33109 -0.00521 0.00712 0.10976 R11 R12 R13 R14 R15 1 -0.00184 -0.00559 -0.07995 -0.12801 -0.00963 R16 R17 R18 R19 R20 1 -0.00715 0.15090 0.00117 -0.12968 0.00097 R21 R22 R23 R24 R25 1 -0.03452 -0.00554 0.01727 0.02301 0.00395 R26 R27 A1 A2 A3 1 0.00643 -0.00583 0.05934 0.02431 0.03291 A4 A5 A6 A7 A8 1 0.03709 0.04174 0.03147 0.02376 -0.02936 A9 A10 A11 A12 A13 1 0.00442 0.02840 -0.03622 -0.04784 0.00782 A14 A15 A16 A17 A18 1 -0.00776 0.06583 0.00225 -0.01286 0.03663 A19 A20 A21 A22 A23 1 0.03698 0.05723 0.00973 -0.05645 0.05171 A24 A25 A26 A27 A28 1 -0.05494 0.01163 -0.02092 0.04191 0.02967 A29 A30 A31 A32 A33 1 0.05873 0.05216 -0.05670 -0.02758 -0.03229 A34 A35 A36 A37 A38 1 0.00172 0.05084 -0.03803 0.04168 -0.04709 A39 A40 A41 D1 D2 1 -0.00489 -0.01153 0.17912 -0.02367 -0.25616 D3 D4 D5 D6 D7 1 0.19314 -0.03934 -0.06733 0.01320 0.14904 D8 D9 D10 D11 D12 1 0.22957 0.05572 0.05392 0.00002 -0.16801 D13 D14 D15 D16 D17 1 -0.16981 -0.22372 0.02064 0.08379 -0.04647 D18 D19 D20 D21 D22 1 -0.04793 -0.07063 -0.03999 -0.01734 -0.00751 D23 D24 D25 D26 D27 1 -0.19079 -0.12216 -0.02591 0.04272 0.17706 D28 D29 D30 D31 D32 1 0.12390 0.10995 0.01898 -0.03417 -0.04812 D33 D34 D35 D36 D37 1 0.01691 0.07146 -0.05774 -0.00319 0.16969 D38 D39 D40 D41 D42 1 -0.00236 0.12196 -0.05009 -0.17163 -0.12781 D43 D44 D45 D46 D47 1 -0.12823 -0.00417 0.03965 0.03923 0.00982 D48 D49 D50 D51 D52 1 0.05722 0.10193 -0.08128 -0.03387 0.01083 D53 D54 D55 D56 D57 1 -0.04695 0.00045 0.04516 -0.12112 -0.02817 D58 1 -0.08202 RFO step: Lambda0=3.827181281D-06 Lambda=-1.26280967D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.02067730 RMS(Int)= 0.00051779 Iteration 2 RMS(Cart)= 0.00050381 RMS(Int)= 0.00025162 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00025162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 0.00225 0.00000 -0.00460 -0.00450 2.66005 R2 2.06509 0.00063 0.00000 0.00623 0.00623 2.07132 R3 2.81118 0.00039 0.00000 0.00422 0.00419 2.81537 R4 2.07223 -0.00278 0.00000 -0.01175 -0.01172 2.06051 R5 2.81398 -0.00086 0.00000 -0.00403 -0.00392 2.81007 R6 4.61752 -0.00083 0.00000 0.04753 0.04753 4.66504 R7 4.66777 -0.00128 0.00000 -0.09957 -0.09964 4.56812 R8 2.30662 0.00001 0.00000 0.00054 0.00054 2.30716 R9 2.66379 -0.00094 0.00000 0.00256 0.00244 2.66623 R10 4.89693 -0.00172 0.00000 -0.13696 -0.13686 4.76007 R11 2.30661 0.00004 0.00000 -0.00038 -0.00038 2.30623 R12 2.65736 0.00397 0.00000 0.00832 0.00828 2.66564 R13 4.37688 0.00148 0.00000 -0.05802 -0.05803 4.31885 R14 2.63737 -0.00015 0.00000 -0.00230 -0.00233 2.63503 R15 2.81820 -0.00037 0.00000 -0.00330 -0.00331 2.81489 R16 2.08224 0.00002 0.00000 0.00088 0.00088 2.08313 R17 2.63948 0.00070 0.00000 0.00552 0.00547 2.64495 R18 2.07709 0.00016 0.00000 -0.00007 -0.00007 2.07702 R19 2.63205 -0.00019 0.00000 -0.00099 -0.00100 2.63105 R20 2.07797 -0.00002 0.00000 -0.00035 -0.00035 2.07761 R21 2.81690 0.00067 0.00000 0.00391 0.00391 2.82081 R22 2.08227 -0.00008 0.00000 -0.00015 -0.00015 2.08212 R23 2.87540 -0.00169 0.00000 0.00078 0.00082 2.87622 R24 2.12542 -0.00019 0.00000 -0.01051 -0.01051 2.11491 R25 2.12630 0.00003 0.00000 -0.00262 -0.00262 2.12368 R26 2.13097 0.00001 0.00000 -0.00502 -0.00502 2.12594 R27 2.12498 -0.00163 0.00000 0.01042 0.01043 2.13542 A1 2.17693 0.00030 0.00000 -0.00229 -0.00261 2.17432 A2 1.86155 0.00204 0.00000 0.00174 0.00187 1.86341 A3 2.10703 -0.00186 0.00000 -0.01232 -0.01224 2.09478 A4 2.18233 0.00145 0.00000 0.04607 0.04606 2.22839 A5 1.87159 -0.00133 0.00000 0.00252 0.00221 1.87380 A6 2.11732 -0.00048 0.00000 -0.02092 -0.02226 2.09506 A7 2.35368 0.00065 0.00000 -0.00101 -0.00104 2.35264 A8 1.90573 -0.00150 0.00000 -0.00154 -0.00170 1.90403 A9 2.02363 0.00085 0.00000 0.00291 0.00288 2.02651 A10 2.35708 0.00126 0.00000 -0.00351 -0.00364 2.35344 A11 1.89968 -0.00020 0.00000 0.00041 0.00036 1.90004 A12 1.58878 -0.00004 0.00000 0.01188 0.01201 1.60079 A13 2.02642 -0.00106 0.00000 0.00304 0.00289 2.02931 A14 1.63481 -0.00154 0.00000 -0.00496 -0.00491 1.62990 A15 1.46446 0.00282 0.00000 0.01998 0.02010 1.48457 A16 1.88469 0.00101 0.00000 -0.00135 -0.00148 1.88321 A17 2.06821 0.00032 0.00000 0.00375 0.00379 2.07200 A18 2.10735 -0.00003 0.00000 -0.00244 -0.00246 2.10489 A19 2.02728 -0.00009 0.00000 -0.00290 -0.00293 2.02435 A20 2.05991 -0.00073 0.00000 -0.00416 -0.00418 2.05572 A21 2.10928 0.00039 0.00000 0.00279 0.00278 2.11206 A22 2.10266 0.00029 0.00000 0.00012 0.00011 2.10277 A23 2.06173 -0.00021 0.00000 0.00072 0.00073 2.06246 A24 2.10092 0.00007 0.00000 -0.00157 -0.00159 2.09934 A25 2.10668 0.00021 0.00000 0.00014 0.00013 2.10681 A26 2.09735 0.00109 0.00000 0.00244 0.00238 2.09972 A27 2.10689 -0.00049 0.00000 -0.00854 -0.00879 2.09809 A28 2.02678 -0.00069 0.00000 -0.00539 -0.00570 2.02108 A29 1.98563 -0.00128 0.00000 -0.00603 -0.00599 1.97964 A30 1.88221 0.00129 0.00000 -0.00467 -0.00479 1.87742 A31 1.87890 -0.00024 0.00000 0.00719 0.00712 1.88602 A32 1.94402 0.00040 0.00000 -0.01320 -0.01341 1.93060 A33 1.89837 0.00101 0.00000 0.00622 0.00629 1.90466 A34 1.87027 -0.00123 0.00000 0.01227 0.01233 1.88260 A35 1.96931 0.00124 0.00000 0.00475 0.00466 1.97396 A36 1.86632 -0.00102 0.00000 0.01308 0.01294 1.87926 A37 1.94316 0.00027 0.00000 -0.02113 -0.02150 1.92166 A38 1.89710 0.00021 0.00000 0.00848 0.00838 1.90547 A39 1.94316 -0.00170 0.00000 -0.02459 -0.02490 1.91826 A40 1.83772 0.00101 0.00000 0.02338 0.02365 1.86136 A41 1.98695 -0.00105 0.00000 0.01317 0.01335 2.00030 D1 0.07179 -0.00119 0.00000 0.06790 0.06882 0.14061 D2 -2.57934 -0.00019 0.00000 0.02036 0.01991 -2.55942 D3 2.67064 -0.00085 0.00000 0.04109 0.04238 2.71302 D4 0.01951 0.00015 0.00000 -0.00645 -0.00653 0.01299 D5 3.13484 0.00006 0.00000 0.01172 0.01156 -3.13679 D6 0.01285 -0.00049 0.00000 -0.01261 -0.01258 0.00027 D7 -0.52319 0.00111 0.00000 -0.01026 -0.01009 -0.53328 D8 2.63800 0.00057 0.00000 -0.03459 -0.03422 2.60378 D9 3.09316 -0.00058 0.00000 -0.00604 -0.00630 3.08687 D10 -0.04586 0.00032 0.00000 0.02362 0.02367 -0.02219 D11 -1.51044 -0.00265 0.00000 -0.00155 -0.00166 -1.51210 D12 0.41994 -0.00029 0.00000 -0.07386 -0.07326 0.34667 D13 -2.71909 0.00061 0.00000 -0.04420 -0.04329 -2.76238 D14 2.09952 -0.00236 0.00000 -0.06937 -0.06863 2.03089 D15 -0.04171 0.00068 0.00000 0.02762 0.02754 -0.01417 D16 3.11534 0.00025 0.00000 0.00848 0.00850 3.12384 D17 0.05372 -0.00054 0.00000 -0.03150 -0.03149 0.02223 D18 -3.08585 0.00017 0.00000 -0.00816 -0.00779 -3.09364 D19 1.60719 0.00042 0.00000 -0.01207 -0.01190 1.59530 D20 0.02894 -0.00490 0.00000 -0.00720 -0.00707 0.02187 D21 2.38987 -0.00377 0.00000 -0.00988 -0.00987 2.38000 D22 -1.87071 -0.00465 0.00000 -0.00600 -0.00615 -1.87686 D23 0.62592 -0.00027 0.00000 0.00005 0.00010 0.62601 D24 -2.67622 -0.00057 0.00000 -0.00877 -0.00875 -2.68497 D25 -2.95155 0.00022 0.00000 -0.00470 -0.00467 -2.95622 D26 0.02950 -0.00009 0.00000 -0.01351 -0.01351 0.01599 D27 -0.69764 0.00003 0.00000 0.00526 0.00526 -0.69237 D28 1.38724 0.00035 0.00000 0.02709 0.02717 1.41441 D29 -2.89731 0.00112 0.00000 0.05150 0.05139 -2.84593 D30 2.86013 -0.00044 0.00000 0.00977 0.00980 2.86993 D31 -1.33818 -0.00012 0.00000 0.03161 0.03170 -1.30648 D32 0.66046 0.00065 0.00000 0.05602 0.05592 0.71638 D33 0.03166 -0.00053 0.00000 -0.00357 -0.00356 0.02810 D34 2.99644 -0.00007 0.00000 -0.00805 -0.00808 2.98836 D35 -2.95002 -0.00024 0.00000 0.00495 0.00498 -2.94505 D36 0.01475 0.00022 0.00000 0.00047 0.00046 0.01521 D37 -0.59116 0.00045 0.00000 -0.00071 -0.00073 -0.59189 D38 2.90495 0.00086 0.00000 0.03806 0.03797 2.94292 D39 2.72785 0.00001 0.00000 0.00397 0.00399 2.73184 D40 -0.05921 0.00042 0.00000 0.04274 0.04268 -0.01653 D41 0.46647 -0.00014 0.00000 0.00741 0.00742 0.47389 D42 2.63201 0.00046 0.00000 -0.01726 -0.01728 2.61473 D43 -1.63845 -0.00044 0.00000 -0.00167 -0.00171 -1.64016 D44 -3.01398 -0.00052 0.00000 -0.03036 -0.03035 -3.04433 D45 -0.84843 0.00008 0.00000 -0.05503 -0.05505 -0.90349 D46 1.16429 -0.00082 0.00000 -0.03944 -0.03947 1.12481 D47 0.15485 -0.00003 0.00000 -0.00985 -0.00987 0.14498 D48 -1.91213 0.00034 0.00000 -0.03468 -0.03471 -1.94684 D49 2.35453 -0.00006 0.00000 -0.05424 -0.05412 2.30041 D50 -1.97691 -0.00109 0.00000 0.01087 0.01073 -1.96618 D51 2.23929 -0.00072 0.00000 -0.01395 -0.01411 2.22518 D52 0.22277 -0.00113 0.00000 -0.03351 -0.03352 0.18925 D53 2.24881 -0.00046 0.00000 -0.00024 -0.00029 2.24852 D54 0.18183 -0.00009 0.00000 -0.02507 -0.02513 0.15670 D55 -1.83470 -0.00049 0.00000 -0.04463 -0.04454 -1.87924 D56 -0.69232 -0.00218 0.00000 0.01048 0.01022 -0.68210 D57 1.49813 -0.00262 0.00000 -0.00940 -0.00944 1.48869 D58 -2.71072 -0.00192 0.00000 -0.00176 -0.00192 -2.71264 Item Value Threshold Converged? Maximum Force 0.004897 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.113714 0.001800 NO RMS Displacement 0.020747 0.001200 NO Predicted change in Energy=-6.333752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709389 1.349473 -0.212892 2 6 0 0.695421 1.318858 -0.296678 3 1 0 -1.337832 2.162029 -0.595302 4 1 0 1.360930 2.117071 -0.626638 5 6 0 -1.176445 -0.062050 -0.308020 6 8 0 -2.267536 -0.609748 -0.296567 7 6 0 1.099215 -0.102767 -0.461509 8 8 0 2.160304 -0.682249 -0.627865 9 8 0 -0.057341 -0.910177 -0.445661 10 6 0 -1.283275 1.704292 1.829909 11 6 0 -0.611407 2.925798 1.859348 12 6 0 0.787806 2.901572 1.834353 13 6 0 1.422339 1.665337 1.747330 14 6 0 0.825874 0.464663 2.403674 15 6 0 -0.687450 0.542277 2.546531 16 1 0 -2.373694 1.667261 1.672503 17 1 0 -1.154769 3.873934 1.741685 18 1 0 1.356335 3.834450 1.710865 19 1 0 2.502568 1.610150 1.537471 20 1 0 1.119283 -0.430988 1.800146 21 1 0 -0.951219 0.640919 3.635716 22 1 0 -1.157878 -0.419575 2.185327 23 1 0 1.287101 0.359632 3.423075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407639 0.000000 3 H 1.096095 2.221313 0.000000 4 H 2.246467 1.090376 2.699319 0.000000 5 C 1.489828 2.326137 2.248356 3.359815 0.000000 6 O 2.504669 3.535340 2.938765 4.550852 1.220894 7 C 2.332780 1.487023 3.329625 2.241304 2.281194 8 O 3.540514 2.501999 4.508651 2.911218 3.408935 9 O 2.363338 2.357423 3.331741 3.347906 1.410907 10 C 2.151344 2.930217 2.468633 3.632745 2.775269 11 C 2.605490 2.989733 2.671393 3.274794 3.734164 12 C 2.973519 2.656090 3.311870 2.645825 4.151036 13 C 2.913161 2.196914 3.654200 2.417346 3.736577 14 C 3.160117 2.835237 4.068972 3.492783 3.411743 15 C 2.875146 3.255649 3.594122 4.092046 2.958512 16 H 2.534880 3.663130 2.541800 4.408605 2.889012 17 H 3.223607 3.755868 2.902696 3.876115 4.437762 18 H 3.760740 3.285611 3.920961 2.900574 5.066910 19 H 3.667205 2.591281 4.427410 2.498734 4.442659 20 H 3.250601 2.763746 4.301084 3.527078 3.138606 21 H 3.920754 4.316798 4.512733 5.068798 4.012224 22 H 3.013657 3.552072 3.798548 4.548199 2.518918 23 H 4.264506 3.886742 5.127013 4.415225 4.490873 6 7 8 9 10 6 O 0.000000 7 C 3.408701 0.000000 8 O 4.440808 1.220403 0.000000 9 O 2.235497 1.410597 2.236761 0.000000 10 C 3.293243 3.767270 4.857414 3.676490 0.000000 11 C 4.459912 4.181484 5.185230 4.509407 1.394400 12 C 5.119111 3.793944 4.559609 4.521301 2.392254 13 C 4.792567 2.847731 3.420132 3.692145 2.707155 14 C 4.244389 2.933593 3.505188 3.284656 2.512846 15 C 3.450658 3.557606 4.436886 3.385244 1.489575 16 H 3.012187 4.443884 5.600806 4.061440 1.102344 17 H 5.049369 5.074315 6.112552 5.373691 2.175235 18 H 6.075616 4.504109 5.149426 5.400052 3.394007 19 H 5.571851 2.983187 3.171895 4.103412 3.798288 20 H 3.987317 2.285436 2.653695 2.580255 3.214435 21 H 4.331247 4.641616 5.441551 4.456742 2.121782 22 H 2.725308 3.492933 4.358140 2.893781 2.157048 23 H 5.235539 3.916517 4.272951 4.288013 3.309549 11 12 13 14 15 11 C 0.000000 12 C 1.399646 0.000000 13 C 2.395294 1.392294 0.000000 14 C 2.901595 2.502818 1.492708 0.000000 15 C 2.481769 2.872255 2.520158 1.522032 0.000000 16 H 2.173588 3.397765 3.796771 3.495438 2.207473 17 H 1.099113 2.174322 3.394028 3.998038 3.459206 18 H 2.172488 1.099425 2.170423 3.480925 3.964063 19 H 3.395788 2.167099 1.101808 2.207658 3.512089 20 H 3.777142 3.349179 2.118775 1.119162 2.183717 21 H 2.914039 3.373376 3.201439 2.169574 1.125001 22 H 3.405351 3.865086 3.346075 2.182847 1.130014 23 H 3.554543 3.038879 2.128679 1.123806 2.168072 16 17 18 19 20 16 H 0.000000 17 H 2.521898 0.000000 18 H 4.314081 2.511604 0.000000 19 H 4.878466 4.306105 2.508272 0.000000 20 H 4.076742 4.868992 4.272952 2.479661 0.000000 21 H 2.632683 3.752488 4.385030 4.155801 2.967369 22 H 2.469025 4.316370 4.964183 4.235371 2.309536 23 H 4.263310 4.597838 3.874379 2.568396 1.813047 21 22 23 21 H 0.000000 22 H 1.808586 0.000000 23 H 2.265925 2.849053 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 -0.259903 0.672181 -1.124095 2 6 0 -0.340007 -0.732899 -1.096162 3 1 0 0.066554 1.259578 -1.990014 4 1 0 0.011927 -1.435653 -1.851939 5 6 0 -1.349384 1.182303 -0.245236 6 8 0 -1.738689 2.290733 0.087040 7 6 0 -1.484931 -1.094709 -0.218961 8 8 0 -2.020018 -2.141097 0.109882 9 8 0 -2.059627 0.087896 0.291874 10 6 0 1.403474 1.304704 0.084777 11 6 0 2.309853 0.594037 -0.701213 12 6 0 2.274844 -0.803620 -0.635335 13 6 0 1.317935 -1.399355 0.181920 14 6 0 0.898613 -0.740828 1.454197 15 6 0 1.053487 0.773134 1.431542 16 1 0 1.268460 2.389612 -0.056315 17 1 0 2.916861 1.101159 -1.464375 18 1 0 2.866590 -1.406796 -1.338721 19 1 0 1.133293 -2.483801 0.119760 20 1 0 -0.166597 -1.025131 1.646614 21 1 0 1.874673 1.071226 2.140360 22 1 0 0.107139 1.262417 1.808316 23 1 0 1.523885 -1.162551 2.287337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171600 0.8840817 0.6786594 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 424.9968247037 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= 12.607999 Diff= 0.827D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.342008 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.235325 Diff=-0.893D+00 RMSDP= 0.240D-02. It= 4 PL= 0.338D-02 DiagD=F ESCF= -1.372897 Diff=-0.138D+00 RMSDP= 0.302D-03. It= 5 PL= 0.173D-02 DiagD=F ESCF= -1.334188 Diff= 0.387D-01 RMSDP= 0.126D-03. It= 6 PL= 0.773D-03 DiagD=F ESCF= -1.334583 Diff=-0.395D-03 RMSDP= 0.126D-03. It= 7 PL= 0.972D-04 DiagD=F ESCF= -1.334830 Diff=-0.246D-03 RMSDP= 0.181D-04. It= 8 PL= 0.596D-04 DiagD=F ESCF= -1.334723 Diff= 0.107D-03 RMSDP= 0.131D-04. It= 9 PL= 0.325D-04 DiagD=F ESCF= -1.334725 Diff=-0.276D-05 RMSDP= 0.233D-04. It= 10 PL= 0.969D-05 DiagD=F ESCF= -1.334731 Diff=-0.580D-05 RMSDP= 0.411D-05. It= 11 PL= 0.856D-05 DiagD=F ESCF= -1.334729 Diff= 0.262D-05 RMSDP= 0.311D-05. 3-point extrapolation. It= 12 PL= 0.582D-05 DiagD=F ESCF= -1.334729 Diff=-0.152D-06 RMSDP= 0.821D-05. It= 13 PL= 0.235D-04 DiagD=F ESCF= -1.334729 Diff=-0.637D-07 RMSDP= 0.357D-05. It= 14 PL= 0.680D-05 DiagD=F ESCF= -1.334729 Diff= 0.128D-06 RMSDP= 0.270D-05. It= 15 PL= 0.485D-05 DiagD=F ESCF= -1.334729 Diff=-0.114D-06 RMSDP= 0.831D-05. It= 16 PL= 0.564D-06 DiagD=F ESCF= -1.334729 Diff=-0.619D-06 RMSDP= 0.744D-07. It= 17 PL= 0.512D-06 DiagD=F ESCF= -1.334729 Diff= 0.464D-06 RMSDP= 0.552D-07. Energy= -0.049051345138 NIter= 18. Dipole moment= 2.065264 -0.081541 -0.707611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001018766 -0.001150914 -0.005230223 2 6 0.003329913 -0.000772983 0.004456420 3 1 -0.000380362 -0.000715977 0.004108988 4 1 -0.001145149 0.001322116 -0.001841426 5 6 -0.000132274 -0.001944538 -0.000735808 6 8 0.001193484 0.000430203 0.000135597 7 6 -0.001773336 0.001081112 -0.003103732 8 8 -0.000065863 -0.000488780 0.000911594 9 8 -0.000921888 0.000405858 0.000308641 10 6 -0.002008333 0.002573835 0.001545028 11 6 0.002850507 0.000859040 0.000087440 12 6 -0.001746205 0.000243868 -0.001072205 13 6 -0.000276270 0.001600814 0.004184302 14 6 0.000329591 0.005553851 -0.002842073 15 6 0.000059324 -0.005325850 -0.004521473 16 1 -0.000084140 -0.000038586 -0.000039490 17 1 0.000082931 0.000068533 -0.000030219 18 1 -0.000050432 0.000121720 0.000106866 19 1 0.000093400 -0.000464579 -0.000497115 20 1 -0.000102489 -0.006075049 0.003497272 21 1 -0.000668339 0.000221852 -0.000094084 22 1 0.001802205 0.003126115 0.000843899 23 1 0.000632492 -0.000631663 -0.000178202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075049 RMS 0.002106777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004816284 RMS 0.001373581 Search for a saddle point. Step number 25 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 Eigenvalues --- -0.08435 -0.00031 0.01158 0.01318 0.01427 Eigenvalues --- 0.01763 0.02019 0.02271 0.02401 0.02645 Eigenvalues --- 0.02953 0.03360 0.03831 0.04374 0.04795 Eigenvalues --- 0.05578 0.06027 0.06673 0.07502 0.07889 Eigenvalues --- 0.08063 0.09266 0.09972 0.10329 0.10818 Eigenvalues --- 0.11178 0.11380 0.11773 0.12494 0.14821 Eigenvalues --- 0.14907 0.16360 0.17355 0.20065 0.22673 Eigenvalues --- 0.24999 0.27107 0.29072 0.32440 0.33092 Eigenvalues --- 0.33366 0.34024 0.35220 0.35894 0.36086 Eigenvalues --- 0.36749 0.37123 0.37645 0.39358 0.42102 Eigenvalues --- 0.42688 0.44703 0.48756 0.50211 0.52579 Eigenvalues --- 0.63089 0.69826 0.76014 0.86122 1.10470 Eigenvalues --- 1.21562 1.27783 1.948671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16865 -0.00112 -0.00532 0.01245 -0.00273 R6 R7 R8 R9 R10 1 0.32190 0.30133 -0.00520 0.00613 0.07428 R11 R12 R13 R14 R15 1 -0.00195 -0.00450 -0.09005 -0.12783 -0.00959 R16 R17 R18 R19 R20 1 -0.00691 0.15111 0.00115 -0.12962 0.00093 R21 R22 R23 R24 R25 1 -0.03450 -0.00542 0.01745 0.02191 0.00336 R26 R27 A1 A2 A3 1 0.00541 -0.00460 0.05863 0.02649 0.03257 A4 A5 A6 A7 A8 1 0.04050 0.03883 0.02386 0.02452 -0.03017 A9 A10 A11 A12 A13 1 0.00592 0.02800 -0.03519 -0.04664 0.00706 A14 A15 A16 A17 A18 1 -0.01021 0.07471 0.00147 -0.01182 0.03600 A19 A20 A21 A22 A23 1 0.03635 0.05622 0.01028 -0.05571 0.05110 A24 A25 A26 A27 A28 1 -0.05445 0.01191 -0.01939 0.04188 0.03083 A29 A30 A31 A32 A33 1 0.05714 0.05393 -0.05574 -0.03147 -0.02954 A34 A35 A36 A37 A38 1 0.00375 0.05150 -0.03540 0.03885 -0.04493 A39 A40 A41 D1 D2 1 -0.00697 -0.00801 0.18299 0.00406 -0.25159 D3 D4 D5 D6 D7 1 0.21273 -0.04292 -0.06366 0.01348 0.14387 D8 D9 D10 D11 D12 1 0.22101 0.05369 0.05938 -0.00362 -0.18329 D13 D14 D15 D16 D17 1 -0.17760 -0.24059 0.02362 0.08466 -0.05107 D18 D19 D20 D21 D22 1 -0.04720 -0.07200 -0.03757 -0.01573 -0.00620 D23 D24 D25 D26 D27 1 -0.19001 -0.12369 -0.02726 0.03906 0.18057 D28 D29 D30 D31 D32 1 0.13213 0.12338 0.02455 -0.02389 -0.03264 D33 D34 D35 D36 D37 1 0.01421 0.06841 -0.05836 -0.00416 0.16891 D38 D39 D40 D41 D42 1 0.00593 0.12162 -0.04136 -0.16641 -0.13034 D43 D44 D45 D46 D47 1 -0.12656 -0.00727 0.02880 0.03258 0.00332 D48 D49 D50 D51 D52 1 0.04588 0.08558 -0.08341 -0.04085 -0.00116 D53 D54 D55 D56 D57 1 -0.05094 -0.00838 0.03132 -0.11981 -0.03252 D58 1 -0.08441 RFO step: Lambda0=6.252903506D-05 Lambda=-1.12454453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03196386 RMS(Int)= 0.00065133 Iteration 2 RMS(Cart)= 0.00114867 RMS(Int)= 0.00016241 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00016241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66005 0.00223 0.00000 0.00519 0.00522 2.66527 R2 2.07132 -0.00108 0.00000 -0.00137 -0.00150 2.06982 R3 2.81537 -0.00049 0.00000 -0.00137 -0.00141 2.81396 R4 2.06051 0.00027 0.00000 0.00352 0.00352 2.06403 R5 2.81007 -0.00024 0.00000 0.00305 0.00307 2.81313 R6 4.66504 -0.00135 0.00000 0.01713 0.01740 4.68244 R7 4.56812 0.00133 0.00000 -0.04902 -0.04901 4.51911 R8 2.30716 -0.00126 0.00000 -0.00014 -0.00014 2.30702 R9 2.66623 -0.00308 0.00000 -0.00178 -0.00180 2.66443 R10 4.76007 -0.00023 0.00000 -0.06370 -0.06398 4.69608 R11 2.30623 0.00005 0.00000 0.00066 0.00066 2.30689 R12 2.66564 0.00018 0.00000 -0.00367 -0.00367 2.66197 R13 4.31885 0.00097 0.00000 0.04791 0.04791 4.36676 R14 2.63503 0.00090 0.00000 0.00331 0.00337 2.63840 R15 2.81489 0.00154 0.00000 0.00249 0.00266 2.81754 R16 2.08313 0.00009 0.00000 0.00048 0.00048 2.08361 R17 2.64495 -0.00213 0.00000 -0.00644 -0.00637 2.63858 R18 2.07702 0.00002 0.00000 0.00027 0.00027 2.07729 R19 2.63105 0.00042 0.00000 0.00262 0.00263 2.63368 R20 2.07761 0.00007 0.00000 0.00023 0.00023 2.07784 R21 2.82081 0.00094 0.00000 -0.00205 -0.00210 2.81871 R22 2.08212 0.00021 0.00000 0.00037 0.00037 2.08248 R23 2.87622 0.00002 0.00000 -0.00107 -0.00114 2.87508 R24 2.11491 0.00482 0.00000 0.01059 0.01060 2.12551 R25 2.12368 0.00016 0.00000 0.00073 0.00073 2.12441 R26 2.12594 0.00009 0.00000 0.00077 0.00077 2.12671 R27 2.13542 -0.00373 0.00000 -0.00384 -0.00390 2.13151 A1 2.17432 0.00058 0.00000 -0.00229 -0.00223 2.17210 A2 1.86341 0.00101 0.00000 -0.00071 -0.00078 1.86263 A3 2.09478 -0.00069 0.00000 -0.00040 -0.00041 2.09437 A4 2.22839 -0.00083 0.00000 -0.01171 -0.01173 2.21666 A5 1.87380 -0.00199 0.00000 -0.00232 -0.00233 1.87148 A6 2.09506 0.00251 0.00000 0.01560 0.01567 2.11073 A7 2.35264 0.00041 0.00000 0.00075 0.00077 2.35342 A8 1.90403 -0.00050 0.00000 0.00109 0.00103 1.90506 A9 2.02651 0.00010 0.00000 -0.00182 -0.00180 2.02471 A10 2.35344 0.00169 0.00000 0.00347 0.00339 2.35683 A11 1.90004 0.00034 0.00000 0.00061 0.00055 1.90059 A12 1.60079 -0.00294 0.00000 -0.00162 -0.00209 1.59870 A13 2.02931 -0.00200 0.00000 -0.00395 -0.00382 2.02550 A14 1.62990 0.00022 0.00000 -0.02755 -0.02731 1.60259 A15 1.48457 0.00226 0.00000 0.03337 0.03367 1.51824 A16 1.88321 0.00112 0.00000 0.00110 0.00105 1.88426 A17 2.07200 -0.00003 0.00000 0.00805 0.00785 2.07985 A18 2.10489 0.00013 0.00000 -0.00453 -0.00447 2.10043 A19 2.02435 0.00012 0.00000 -0.00486 -0.00473 2.01961 A20 2.05572 -0.00022 0.00000 0.00214 0.00209 2.05781 A21 2.11206 0.00014 0.00000 -0.00324 -0.00322 2.10883 A22 2.10277 0.00006 0.00000 0.00192 0.00195 2.10472 A23 2.06246 0.00051 0.00000 -0.00239 -0.00248 2.05998 A24 2.09934 -0.00034 0.00000 0.00226 0.00233 2.10166 A25 2.10681 -0.00006 0.00000 0.00021 0.00024 2.10705 A26 2.09972 0.00123 0.00000 -0.00648 -0.00674 2.09298 A27 2.09809 -0.00041 0.00000 0.00184 0.00192 2.10001 A28 2.02108 -0.00076 0.00000 0.00144 0.00158 2.02266 A29 1.97964 -0.00165 0.00000 0.00551 0.00516 1.98480 A30 1.87742 0.00244 0.00000 0.00127 0.00121 1.87863 A31 1.88602 -0.00052 0.00000 -0.00380 -0.00371 1.88231 A32 1.93060 0.00102 0.00000 -0.00068 -0.00055 1.93006 A33 1.90466 0.00111 0.00000 0.00449 0.00459 1.90925 A34 1.88260 -0.00252 0.00000 -0.00760 -0.00755 1.87505 A35 1.97396 0.00096 0.00000 -0.00261 -0.00317 1.97079 A36 1.87926 -0.00172 0.00000 -0.00027 -0.00002 1.87923 A37 1.92166 0.00080 0.00000 0.00193 0.00212 1.92379 A38 1.90547 0.00015 0.00000 0.00428 0.00443 1.90991 A39 1.91826 -0.00038 0.00000 0.00773 0.00786 1.92612 A40 1.86136 0.00012 0.00000 -0.01182 -0.01198 1.84939 A41 2.00030 0.00132 0.00000 -0.02898 -0.02997 1.97033 D1 0.14061 -0.00112 0.00000 0.00413 0.00406 0.14468 D2 -2.55942 -0.00097 0.00000 -0.00428 -0.00442 -2.56384 D3 2.71302 0.00020 0.00000 -0.00167 -0.00175 2.71127 D4 0.01299 0.00036 0.00000 -0.01009 -0.01023 0.00275 D5 -3.13679 -0.00091 0.00000 0.01319 0.01317 -3.12361 D6 0.00027 0.00016 0.00000 0.01937 0.01956 0.01983 D7 -0.53328 0.00080 0.00000 0.00697 0.00697 -0.52631 D8 2.60378 0.00186 0.00000 0.01315 0.01336 2.61713 D9 3.08687 0.00027 0.00000 0.00311 0.00326 3.09012 D10 -0.02219 -0.00075 0.00000 -0.00236 -0.00228 -0.02447 D11 -1.51210 -0.00213 0.00000 -0.03707 -0.03716 -1.54926 D12 0.34667 0.00129 0.00000 0.00322 0.00327 0.34994 D13 -2.76238 0.00028 0.00000 -0.00225 -0.00227 -2.76465 D14 2.03089 -0.00111 0.00000 -0.03696 -0.03715 1.99375 D15 -0.01417 -0.00064 0.00000 -0.02088 -0.02105 -0.03522 D16 3.12384 0.00020 0.00000 -0.01598 -0.01600 3.10784 D17 0.02223 0.00088 0.00000 0.01456 0.01460 0.03683 D18 -3.09364 0.00002 0.00000 0.01010 0.01011 -3.08353 D19 1.59530 -0.00149 0.00000 0.02418 0.02385 1.61914 D20 0.02187 -0.00405 0.00000 0.06899 0.06888 0.09075 D21 2.38000 -0.00266 0.00000 0.06950 0.06973 2.44973 D22 -1.87686 -0.00464 0.00000 0.06817 0.06797 -1.80890 D23 0.62601 -0.00057 0.00000 -0.00376 -0.00389 0.62213 D24 -2.68497 -0.00064 0.00000 0.00187 0.00183 -2.68314 D25 -2.95622 -0.00001 0.00000 -0.00833 -0.00845 -2.96467 D26 0.01599 -0.00008 0.00000 -0.00271 -0.00274 0.01325 D27 -0.69237 0.00090 0.00000 0.04135 0.04129 -0.65109 D28 1.41441 0.00050 0.00000 0.04490 0.04485 1.45925 D29 -2.84593 0.00010 0.00000 0.03170 0.03172 -2.81421 D30 2.86993 0.00036 0.00000 0.04583 0.04577 2.91569 D31 -1.30648 -0.00004 0.00000 0.04938 0.04933 -1.25715 D32 0.71638 -0.00044 0.00000 0.03618 0.03620 0.75257 D33 0.02810 -0.00072 0.00000 -0.00861 -0.00858 0.01953 D34 2.98836 -0.00008 0.00000 -0.00812 -0.00800 2.98036 D35 -2.94505 -0.00065 0.00000 -0.01368 -0.01375 -2.95880 D36 0.01521 -0.00001 0.00000 -0.01319 -0.01318 0.00204 D37 -0.59189 0.00046 0.00000 -0.01146 -0.01129 -0.60319 D38 2.94292 0.00044 0.00000 -0.00241 -0.00228 2.94064 D39 2.73184 -0.00015 0.00000 -0.01218 -0.01209 2.71975 D40 -0.01653 -0.00017 0.00000 -0.00313 -0.00309 -0.01962 D41 0.47389 -0.00022 0.00000 0.04732 0.04734 0.52123 D42 2.61473 0.00175 0.00000 0.05096 0.05092 2.66564 D43 -1.64016 -0.00019 0.00000 0.04077 0.04083 -1.59933 D44 -3.04433 -0.00015 0.00000 0.03884 0.03890 -3.00543 D45 -0.90349 0.00182 0.00000 0.04248 0.04247 -0.86101 D46 1.12481 -0.00012 0.00000 0.03229 0.03239 1.15720 D47 0.14498 -0.00048 0.00000 -0.05844 -0.05837 0.08661 D48 -1.94684 0.00097 0.00000 -0.05937 -0.05935 -2.00620 D49 2.30041 0.00096 0.00000 -0.05199 -0.05196 2.24844 D50 -1.96618 -0.00324 0.00000 -0.06344 -0.06316 -2.02934 D51 2.22518 -0.00178 0.00000 -0.06437 -0.06415 2.16104 D52 0.18925 -0.00180 0.00000 -0.05698 -0.05675 0.13249 D53 2.24852 -0.00145 0.00000 -0.05648 -0.05641 2.19211 D54 0.15670 0.00001 0.00000 -0.05741 -0.05740 0.09930 D55 -1.87924 -0.00001 0.00000 -0.05003 -0.05000 -1.92924 D56 -0.68210 -0.00232 0.00000 -0.04615 -0.04589 -0.72799 D57 1.48869 -0.00208 0.00000 -0.03887 -0.03899 1.44970 D58 -2.71264 -0.00168 0.00000 -0.03846 -0.03834 -2.75098 Item Value Threshold Converged? Maximum Force 0.004816 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.115260 0.001800 NO RMS Displacement 0.032529 0.001200 NO Predicted change in Energy=-3.875712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697634 1.362034 -0.211114 2 6 0 0.709197 1.302598 -0.291865 3 1 0 -1.306012 2.187762 -0.595473 4 1 0 1.383027 2.097278 -0.619612 5 6 0 -1.192314 -0.038596 -0.315516 6 8 0 -2.294172 -0.564215 -0.321373 7 6 0 1.081628 -0.130056 -0.449546 8 8 0 2.128235 -0.737992 -0.608498 9 8 0 -0.090547 -0.911018 -0.429347 10 6 0 -1.281423 1.693969 1.832545 11 6 0 -0.618305 2.922184 1.865465 12 6 0 0.777415 2.912458 1.827302 13 6 0 1.421457 1.679975 1.734792 14 6 0 0.841213 0.484614 2.412502 15 6 0 -0.675416 0.522163 2.527274 16 1 0 -2.374421 1.654600 1.692808 17 1 0 -1.174113 3.865294 1.765559 18 1 0 1.337329 3.849969 1.698569 19 1 0 2.499690 1.630978 1.512482 20 1 0 1.172092 -0.425565 1.840486 21 1 0 -0.967401 0.579926 3.612608 22 1 0 -1.122387 -0.436859 2.136427 23 1 0 1.291803 0.418659 3.440327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410400 0.000000 3 H 1.095301 2.221883 0.000000 4 H 2.244238 1.092237 2.690669 0.000000 5 C 1.489084 2.327037 2.246770 3.359585 0.000000 6 O 2.504301 3.536395 2.936830 4.549097 1.220820 7 C 2.334300 1.488646 3.330827 2.254059 2.279724 8 O 3.543100 2.505580 4.511570 2.931590 3.406030 9 O 2.362826 2.357666 3.332776 3.355215 1.409953 10 C 2.151170 2.937491 2.477843 3.643491 2.761139 11 C 2.598566 3.006558 2.658671 3.295665 3.721879 12 C 2.955457 2.662174 3.276536 2.649277 4.144903 13 C 2.894509 2.181070 3.623130 2.391409 3.740193 14 C 3.165640 2.828449 4.069300 3.476775 3.442537 15 C 2.864375 3.236321 3.594916 4.076894 2.943312 16 H 2.553845 3.683955 2.581082 4.434147 2.880565 17 H 3.224993 3.787778 2.899307 3.918404 4.423976 18 H 3.738687 3.293247 3.874637 2.906540 5.057328 19 H 3.642251 2.563077 4.385983 2.451571 4.445216 20 H 3.301583 2.783476 4.347917 3.530059 3.223120 21 H 3.912201 4.310237 4.517492 5.073318 3.982877 22 H 2.987872 3.503856 3.792839 4.504964 2.485060 23 H 4.263900 3.879438 5.115277 4.394223 4.526177 6 7 8 9 10 6 O 0.000000 7 C 3.406017 0.000000 8 O 4.435124 1.220753 0.000000 9 O 2.233360 1.408653 2.232717 0.000000 10 C 3.280917 3.757528 4.847566 3.649699 0.000000 11 C 4.443621 4.191089 5.202006 4.498681 1.396181 12 C 5.112603 3.812279 4.591690 4.523803 2.392396 13 C 4.803135 2.857102 3.440510 3.699040 2.704683 14 C 4.290076 2.937165 3.503945 3.300313 2.510871 15 C 3.451865 3.517677 4.391072 3.337317 1.490980 16 H 2.997750 4.440603 5.594141 4.037575 1.102597 17 H 5.022984 5.094888 6.142629 5.367019 2.175007 18 H 6.062424 4.529943 5.195909 5.406834 3.394723 19 H 5.582383 2.993609 3.201336 4.116038 3.795158 20 H 4.087523 2.310791 2.647516 2.642359 3.242256 21 H 4.306458 4.604747 5.397926 4.396497 2.123282 22 H 2.725817 3.411608 4.265189 2.805836 2.158255 23 H 5.289201 3.934003 4.293069 4.318948 3.291333 11 12 13 14 15 11 C 0.000000 12 C 1.396276 0.000000 13 C 2.391817 1.393686 0.000000 14 C 2.893301 2.498190 1.491597 0.000000 15 C 2.490253 2.883434 2.522981 1.521429 0.000000 16 H 2.172676 3.396228 3.796194 3.496731 2.205757 17 H 1.099254 2.172596 3.393162 3.988618 3.464886 18 H 2.170977 1.099546 2.171926 3.475837 3.976454 19 H 3.393185 2.169685 1.102002 2.207879 3.512915 20 H 3.796521 3.361301 2.122888 1.124771 2.187042 21 H 2.942881 3.416490 3.231554 2.172654 1.125408 22 H 3.407446 3.862995 3.333683 2.186563 1.127948 23 H 3.520844 3.014213 2.125225 1.124192 2.171251 16 17 18 19 20 16 H 0.000000 17 H 2.516585 0.000000 18 H 4.312396 2.512382 0.000000 19 H 4.877502 4.307325 2.511898 0.000000 20 H 4.114201 4.890989 4.281079 2.469711 0.000000 21 H 2.611563 3.774647 4.434919 4.187595 2.954465 22 H 2.477617 4.318419 4.961735 4.217191 2.313513 23 H 4.245300 4.556851 3.848335 2.577847 1.812881 21 22 23 21 H 0.000000 22 H 1.799162 0.000000 23 H 2.271495 2.874088 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 -0.251896 0.675133 -1.117745 2 6 0 -0.334588 -0.732716 -1.098985 3 1 0 0.080011 1.264915 -1.978952 4 1 0 0.027937 -1.422796 -1.864065 5 6 0 -1.349892 1.180417 -0.247995 6 8 0 -1.749490 2.286776 0.078642 7 6 0 -1.482592 -1.095309 -0.223383 8 8 0 -2.022695 -2.139850 0.104427 9 8 0 -2.051273 0.084520 0.295183 10 6 0 1.382365 1.310350 0.128538 11 6 0 2.307660 0.636451 -0.670845 12 6 0 2.290228 -0.759630 -0.655379 13 6 0 1.335814 -1.393917 0.137800 14 6 0 0.921839 -0.784091 1.434565 15 6 0 1.010623 0.734637 1.452692 16 1 0 1.245658 2.399530 0.025019 17 1 0 2.920434 1.180184 -1.403800 18 1 0 2.891804 -1.331883 -1.376237 19 1 0 1.160116 -2.477205 0.037669 20 1 0 -0.129414 -1.121355 1.649579 21 1 0 1.792351 1.055093 2.196165 22 1 0 0.038985 1.180247 1.812720 23 1 0 1.582418 -1.206249 2.240310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193308 0.8843382 0.6789477 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 425.1278869016 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= 12.592708 Diff= 0.826D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.349181 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.241043 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.367D-02 DiagD=F ESCF= -1.377628 Diff=-0.137D+00 RMSDP= 0.295D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.339283 Diff= 0.383D-01 RMSDP= 0.119D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.339646 Diff=-0.363D-03 RMSDP= 0.110D-03. It= 7 PL= 0.819D-04 DiagD=F ESCF= -1.339848 Diff=-0.202D-03 RMSDP= 0.997D-05. It= 8 PL= 0.460D-04 DiagD=F ESCF= -1.339755 Diff= 0.925D-04 RMSDP= 0.611D-05. It= 9 PL= 0.224D-04 DiagD=F ESCF= -1.339756 Diff=-0.638D-06 RMSDP= 0.889D-05. It= 10 PL= 0.106D-04 DiagD=F ESCF= -1.339757 Diff=-0.914D-06 RMSDP= 0.208D-05. It= 11 PL= 0.523D-05 DiagD=F ESCF= -1.339756 Diff= 0.318D-06 RMSDP= 0.157D-05. 3-point extrapolation. It= 12 PL= 0.419D-05 DiagD=F ESCF= -1.339756 Diff=-0.390D-07 RMSDP= 0.396D-05. It= 13 PL= 0.160D-04 DiagD=F ESCF= -1.339756 Diff=-0.182D-07 RMSDP= 0.182D-05. It= 14 PL= 0.464D-05 DiagD=F ESCF= -1.339756 Diff= 0.362D-07 RMSDP= 0.138D-05. It= 15 PL= 0.331D-05 DiagD=F ESCF= -1.339756 Diff=-0.301D-07 RMSDP= 0.393D-05. It= 16 PL= 0.383D-06 DiagD=F ESCF= -1.339757 Diff=-0.142D-06 RMSDP= 0.108D-06. It= 17 PL= 0.385D-06 DiagD=F ESCF= -1.339757 Diff= 0.102D-06 RMSDP= 0.821D-07. Energy= -0.049236110080 NIter= 18. Dipole moment= 2.083960 -0.074786 -0.697158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882325 -0.002095255 -0.004486200 2 6 0.003203103 0.000741493 0.006932281 3 1 -0.000642339 -0.000327556 0.003843740 4 1 -0.001314432 -0.000689936 -0.002890577 5 6 -0.000824428 -0.001601635 -0.000258566 6 8 0.000457174 0.000286794 0.000112601 7 6 -0.000211161 0.002560409 -0.002381102 8 8 -0.000063153 0.000459178 0.000972207 9 8 -0.001327414 -0.000473476 -0.000515702 10 6 -0.001239242 0.001129290 -0.000118289 11 6 0.001578513 0.000926902 0.000897819 12 6 -0.000865533 0.001419636 -0.001286661 13 6 0.000199765 0.000050081 0.002253132 14 6 0.001877432 0.000738091 -0.003739358 15 6 0.000085499 -0.002118641 -0.003319600 16 1 0.000094765 -0.000144209 -0.000812000 17 1 0.000063960 0.000082452 -0.000116513 18 1 -0.000044564 0.000042352 0.000284969 19 1 0.000203746 -0.000228346 0.000327000 20 1 -0.001234175 -0.003035687 0.004439705 21 1 0.000036557 0.000722855 0.000048525 22 1 0.001745406 0.002076775 -0.000172709 23 1 0.000102847 -0.000521568 -0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932281 RMS 0.001792952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006150883 RMS 0.001390531 Search for a saddle point. Step number 26 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 Eigenvalues --- -0.08440 0.00162 0.01177 0.01292 0.01420 Eigenvalues --- 0.01781 0.02017 0.02272 0.02410 0.02682 Eigenvalues --- 0.02955 0.03363 0.03842 0.04436 0.04793 Eigenvalues --- 0.05584 0.06022 0.06698 0.07527 0.07861 Eigenvalues --- 0.08055 0.09320 0.09936 0.10325 0.10833 Eigenvalues --- 0.11178 0.11383 0.11784 0.12485 0.14679 Eigenvalues --- 0.14854 0.16297 0.17363 0.20003 0.22635 Eigenvalues --- 0.24937 0.27094 0.29070 0.32439 0.33085 Eigenvalues --- 0.33352 0.34008 0.35202 0.35890 0.36076 Eigenvalues --- 0.36747 0.37107 0.37640 0.39321 0.42096 Eigenvalues --- 0.42686 0.44707 0.48562 0.50092 0.52517 Eigenvalues --- 0.62953 0.69762 0.75900 0.85734 1.10134 Eigenvalues --- 1.21544 1.27780 1.923191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16885 -0.00176 -0.00574 0.01254 -0.00277 R6 R7 R8 R9 R10 1 0.31121 0.32406 -0.00516 0.00633 0.10486 R11 R12 R13 R14 R15 1 -0.00195 -0.00415 -0.09249 -0.12863 -0.01038 R16 R17 R18 R19 R20 1 -0.00707 0.15143 0.00112 -0.12920 0.00091 R21 R22 R23 R24 R25 1 -0.03364 -0.00546 0.01796 0.02169 0.00343 R26 R27 A1 A2 A3 1 0.00575 -0.00417 0.06132 0.02718 0.03383 A4 A5 A6 A7 A8 1 0.03684 0.03812 0.02238 0.02434 -0.03040 A9 A10 A11 A12 A13 1 0.00595 0.02667 -0.03471 -0.04598 0.00798 A14 A15 A16 A17 A18 1 -0.00148 0.06152 0.00153 -0.01494 0.03761 A19 A20 A21 A22 A23 1 0.03845 0.05549 0.01074 -0.05577 0.05194 A24 A25 A26 A27 A28 1 -0.05506 0.01147 -0.01605 0.04218 0.03083 A29 A30 A31 A32 A33 1 0.05668 0.05279 -0.05567 -0.02937 -0.03185 A34 A35 A36 A37 A38 1 0.00539 0.05123 -0.03708 0.04144 -0.04570 A39 A40 A41 D1 D2 1 -0.00747 -0.00797 0.18701 -0.01251 -0.25377 D3 D4 D5 D6 D7 1 0.20139 -0.03988 -0.06688 0.01019 0.14654 D8 D9 D10 D11 D12 1 0.22361 0.05400 0.05726 0.00835 -0.17359 D13 D14 D15 D16 D17 1 -0.17033 -0.21924 0.02595 0.08672 -0.05108 D18 D19 D20 D21 D22 1 -0.04900 -0.07701 -0.05103 -0.02775 -0.01910 D23 D24 D25 D26 D27 1 -0.19013 -0.12348 -0.02628 0.04037 0.16864 D28 D29 D30 D31 D32 1 0.11805 0.10969 0.01157 -0.03902 -0.04738 D33 D34 D35 D36 D37 1 0.01760 0.07067 -0.05536 -0.00230 0.16941 D38 D39 D40 D41 D42 1 0.00039 0.12335 -0.04567 -0.17839 -0.13991 D43 D44 D45 D46 D47 1 -0.13495 -0.01344 0.02504 0.03000 0.01666 D48 D49 D50 D51 D52 1 0.06185 0.10266 -0.07020 -0.02502 0.01580 D53 D54 D55 D56 D57 1 -0.03962 0.00556 0.04637 -0.11401 -0.02644 D58 1 -0.07852 RFO step: Lambda0=3.013564324D-06 Lambda=-4.08619120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765528 RMS(Int)= 0.00005711 Iteration 2 RMS(Cart)= 0.00005646 RMS(Int)= 0.00002960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66527 0.00344 0.00000 0.00058 0.00061 2.66588 R2 2.06982 0.00004 0.00000 -0.00081 -0.00081 2.06901 R3 2.81396 -0.00049 0.00000 -0.00220 -0.00220 2.81176 R4 2.06403 -0.00076 0.00000 0.00206 0.00205 2.06608 R5 2.81313 -0.00043 0.00000 0.00092 0.00094 2.81408 R6 4.68244 -0.00255 0.00000 -0.02615 -0.02616 4.65629 R7 4.51911 0.00076 0.00000 0.04551 0.04553 4.56464 R8 2.30702 -0.00054 0.00000 -0.00011 -0.00011 2.30690 R9 2.66443 -0.00194 0.00000 0.00011 0.00008 2.66451 R10 4.69608 -0.00101 0.00000 0.01861 0.01861 4.71470 R11 2.30689 -0.00041 0.00000 0.00004 0.00004 2.30693 R12 2.66197 0.00189 0.00000 -0.00151 -0.00153 2.66044 R13 4.36676 0.00143 0.00000 0.01757 0.01755 4.38431 R14 2.63840 0.00107 0.00000 0.00012 0.00012 2.63852 R15 2.81754 0.00071 0.00000 0.00079 0.00079 2.81833 R16 2.08361 0.00001 0.00000 -0.00019 -0.00019 2.08341 R17 2.63858 -0.00118 0.00000 -0.00024 -0.00024 2.63834 R18 2.07729 0.00005 0.00000 -0.00008 -0.00008 2.07721 R19 2.63368 0.00117 0.00000 -0.00064 -0.00064 2.63304 R20 2.07784 -0.00002 0.00000 -0.00002 -0.00002 2.07782 R21 2.81871 0.00067 0.00000 -0.00183 -0.00182 2.81689 R22 2.08248 0.00014 0.00000 0.00029 0.00029 2.08277 R23 2.87508 -0.00123 0.00000 0.00012 0.00012 2.87520 R24 2.12551 0.00027 0.00000 -0.00365 -0.00365 2.12186 R25 2.12441 0.00006 0.00000 0.00057 0.00057 2.12499 R26 2.12671 0.00007 0.00000 0.00144 0.00144 2.12815 R27 2.13151 -0.00262 0.00000 -0.00241 -0.00241 2.12910 A1 2.17210 0.00028 0.00000 0.00262 0.00252 2.17462 A2 1.86263 0.00122 0.00000 0.00053 0.00055 1.86318 A3 2.09437 -0.00102 0.00000 0.00643 0.00637 2.10074 A4 2.21666 -0.00024 0.00000 -0.00816 -0.00832 2.20834 A5 1.87148 -0.00147 0.00000 -0.00070 -0.00076 1.87072 A6 2.11073 0.00088 0.00000 -0.00294 -0.00315 2.10758 A7 2.35342 0.00041 0.00000 0.00098 0.00097 2.35439 A8 1.90506 -0.00098 0.00000 -0.00027 -0.00028 1.90478 A9 2.02471 0.00058 0.00000 -0.00072 -0.00073 2.02398 A10 2.35683 0.00191 0.00000 0.00036 0.00033 2.35715 A11 1.90059 -0.00040 0.00000 -0.00053 -0.00051 1.90008 A12 1.59870 -0.00082 0.00000 -0.00536 -0.00537 1.59332 A13 2.02550 -0.00151 0.00000 0.00040 0.00037 2.02587 A14 1.60259 -0.00144 0.00000 -0.00271 -0.00271 1.59988 A15 1.51824 0.00288 0.00000 -0.00056 -0.00055 1.51769 A16 1.88426 0.00162 0.00000 0.00059 0.00058 1.88484 A17 2.07985 0.00007 0.00000 -0.00013 -0.00013 2.07972 A18 2.10043 -0.00007 0.00000 0.00027 0.00027 2.10069 A19 2.01961 0.00021 0.00000 0.00192 0.00191 2.02153 A20 2.05781 -0.00034 0.00000 0.00143 0.00143 2.05925 A21 2.10883 0.00024 0.00000 -0.00053 -0.00053 2.10831 A22 2.10472 0.00007 0.00000 -0.00074 -0.00074 2.10398 A23 2.05998 -0.00015 0.00000 -0.00015 -0.00016 2.05982 A24 2.10166 0.00005 0.00000 0.00114 0.00113 2.10279 A25 2.10705 0.00020 0.00000 0.00021 0.00021 2.10726 A26 2.09298 0.00104 0.00000 0.00277 0.00275 2.09574 A27 2.10001 -0.00038 0.00000 0.00180 0.00177 2.10178 A28 2.02266 -0.00073 0.00000 -0.00024 -0.00027 2.02239 A29 1.98480 -0.00112 0.00000 0.00033 0.00034 1.98514 A30 1.87863 0.00102 0.00000 -0.00171 -0.00172 1.87691 A31 1.88231 -0.00066 0.00000 -0.00072 -0.00071 1.88160 A32 1.93006 0.00138 0.00000 0.00380 0.00380 1.93386 A33 1.90925 0.00089 0.00000 -0.00211 -0.00212 1.90713 A34 1.87505 -0.00161 0.00000 0.00033 0.00033 1.87539 A35 1.97079 0.00088 0.00000 0.00076 0.00076 1.97155 A36 1.87923 -0.00111 0.00000 -0.00447 -0.00448 1.87476 A37 1.92379 0.00076 0.00000 0.00669 0.00667 1.93046 A38 1.90991 0.00001 0.00000 -0.00321 -0.00321 1.90669 A39 1.92612 -0.00100 0.00000 0.00357 0.00354 1.92966 A40 1.84939 0.00044 0.00000 -0.00398 -0.00396 1.84543 A41 1.97033 -0.00038 0.00000 -0.00030 -0.00032 1.97001 D1 0.14468 -0.00181 0.00000 -0.04226 -0.04220 0.10247 D2 -2.56384 0.00003 0.00000 -0.01332 -0.01335 -2.57719 D3 2.71127 -0.00130 0.00000 -0.02416 -0.02408 2.68719 D4 0.00275 0.00055 0.00000 0.00477 0.00477 0.00753 D5 -3.12361 -0.00053 0.00000 -0.00796 -0.00798 -3.13159 D6 0.01983 -0.00030 0.00000 0.00115 0.00114 0.02097 D7 -0.52631 0.00042 0.00000 0.00779 0.00781 -0.51850 D8 2.61713 0.00065 0.00000 0.01689 0.01693 2.63406 D9 3.09012 -0.00067 0.00000 0.00241 0.00241 3.09253 D10 -0.02447 -0.00060 0.00000 -0.00922 -0.00922 -0.03369 D11 -1.54926 -0.00335 0.00000 -0.00679 -0.00680 -1.55606 D12 0.34994 0.00133 0.00000 0.03084 0.03085 0.38079 D13 -2.76465 0.00140 0.00000 0.01920 0.01922 -2.74543 D14 1.99375 -0.00135 0.00000 0.02164 0.02164 2.01538 D15 -0.03522 -0.00010 0.00000 -0.00696 -0.00696 -0.04218 D16 3.10784 0.00008 0.00000 0.00022 0.00022 3.10806 D17 0.03683 0.00047 0.00000 0.00991 0.00991 0.04674 D18 -3.08353 0.00047 0.00000 0.00076 0.00077 -3.08276 D19 1.61914 0.00060 0.00000 0.00408 0.00407 1.62321 D20 0.09075 -0.00615 0.00000 0.00194 0.00195 0.09270 D21 2.44973 -0.00440 0.00000 0.00172 0.00173 2.45146 D22 -1.80890 -0.00582 0.00000 0.00223 0.00222 -1.80668 D23 0.62213 -0.00020 0.00000 -0.00083 -0.00083 0.62129 D24 -2.68314 -0.00043 0.00000 0.00027 0.00027 -2.68286 D25 -2.96467 0.00037 0.00000 0.00486 0.00486 -2.95981 D26 0.01325 0.00013 0.00000 0.00596 0.00596 0.01922 D27 -0.65109 0.00017 0.00000 0.00455 0.00455 -0.64653 D28 1.45925 -0.00004 0.00000 -0.00205 -0.00204 1.45721 D29 -2.81421 0.00027 0.00000 -0.00575 -0.00576 -2.81997 D30 2.91569 -0.00031 0.00000 -0.00051 -0.00050 2.91519 D31 -1.25715 -0.00052 0.00000 -0.00710 -0.00710 -1.26425 D32 0.75257 -0.00021 0.00000 -0.01080 -0.01082 0.74176 D33 0.01953 -0.00056 0.00000 -0.00597 -0.00596 0.01356 D34 2.98036 0.00005 0.00000 0.00146 0.00147 2.98183 D35 -2.95880 -0.00035 0.00000 -0.00709 -0.00709 -2.96589 D36 0.00204 0.00027 0.00000 0.00034 0.00034 0.00238 D37 -0.60319 0.00034 0.00000 0.00800 0.00800 -0.59518 D38 2.94064 0.00071 0.00000 -0.00427 -0.00428 2.93636 D39 2.71975 -0.00026 0.00000 0.00045 0.00045 2.72020 D40 -0.01962 0.00010 0.00000 -0.01182 -0.01183 -0.03144 D41 0.52123 -0.00016 0.00000 -0.00393 -0.00393 0.51730 D42 2.66564 0.00160 0.00000 -0.00011 -0.00011 2.66553 D43 -1.59933 -0.00009 0.00000 -0.00096 -0.00096 -1.60029 D44 -3.00543 -0.00046 0.00000 0.00823 0.00822 -2.99720 D45 -0.86101 0.00131 0.00000 0.01205 0.01205 -0.84896 D46 1.15720 -0.00039 0.00000 0.01121 0.01120 1.16840 D47 0.08661 -0.00003 0.00000 -0.00135 -0.00136 0.08525 D48 -2.00620 0.00081 0.00000 0.00603 0.00602 -2.00018 D49 2.24844 0.00084 0.00000 0.01068 0.01067 2.25912 D50 -2.02934 -0.00159 0.00000 -0.00217 -0.00218 -2.03152 D51 2.16104 -0.00076 0.00000 0.00520 0.00520 2.16623 D52 0.13249 -0.00072 0.00000 0.00985 0.00985 0.14234 D53 2.19211 -0.00099 0.00000 -0.00356 -0.00357 2.18854 D54 0.09930 -0.00015 0.00000 0.00381 0.00381 0.10311 D55 -1.92924 -0.00012 0.00000 0.00846 0.00847 -1.92078 D56 -0.72799 -0.00356 0.00000 -0.01005 -0.01004 -0.73803 D57 1.44970 -0.00337 0.00000 -0.00834 -0.00833 1.44137 D58 -2.75098 -0.00249 0.00000 -0.00853 -0.00852 -2.75950 Item Value Threshold Converged? Maximum Force 0.006151 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.030549 0.001800 NO RMS Displacement 0.007663 0.001200 NO Predicted change in Energy=-2.048626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704403 1.355588 -0.214212 2 6 0 0.703331 1.302955 -0.289366 3 1 0 -1.316129 2.184835 -0.584198 4 1 0 1.366861 2.100352 -0.634676 5 6 0 -1.192379 -0.045842 -0.322728 6 8 0 -2.291166 -0.577730 -0.327075 7 6 0 1.081913 -0.127751 -0.454616 8 8 0 2.131467 -0.731305 -0.610995 9 8 0 -0.086178 -0.913295 -0.431995 10 6 0 -1.279416 1.698210 1.830992 11 6 0 -0.612855 2.924560 1.866429 12 6 0 0.782760 2.912975 1.829646 13 6 0 1.425033 1.679515 1.743174 14 6 0 0.840605 0.484199 2.415223 15 6 0 -0.676506 0.523156 2.523822 16 1 0 -2.371672 1.661639 1.685622 17 1 0 -1.166514 3.869085 1.768451 18 1 0 1.345189 3.849434 1.704380 19 1 0 2.502648 1.625951 1.518186 20 1 0 1.176392 -0.422723 1.844694 21 1 0 -0.969476 0.585131 3.609450 22 1 0 -1.125434 -0.436489 2.140500 23 1 0 1.284871 0.417711 3.446094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410720 0.000000 3 H 1.094875 2.223254 0.000000 4 H 2.240892 1.093322 2.684794 0.000000 5 C 1.487919 2.326819 2.249356 3.354575 0.000000 6 O 2.503652 3.536299 2.940846 4.543996 1.220760 7 C 2.334312 1.489145 3.333984 2.253455 2.279585 8 O 3.543263 2.506238 4.515585 2.933166 3.406011 9 O 2.361664 2.356996 3.336818 3.351785 1.409998 10 C 2.151950 2.929749 2.464000 3.639233 2.772689 11 C 2.607512 3.001566 2.654686 3.294559 3.735177 12 C 2.968916 2.662458 3.280574 2.659777 4.157943 13 C 2.910461 2.189491 3.631250 2.415504 3.754418 14 C 3.171797 2.829136 4.066964 3.491530 3.451137 15 C 2.861913 3.228941 3.581911 4.079094 2.948344 16 H 2.546139 3.672176 2.557340 4.421864 2.887853 17 H 3.234527 3.783643 2.897247 3.914259 4.438508 18 H 3.755142 3.297205 3.884726 2.920778 5.071647 19 H 3.655060 2.570819 4.394931 2.479896 4.453884 20 H 3.307396 2.784953 4.348740 3.542522 3.232775 21 H 3.909508 4.302827 4.501767 5.076118 3.988714 22 H 2.988892 3.503469 3.785722 4.510954 2.494911 23 H 4.270206 3.882719 5.111867 4.414826 4.533836 6 7 8 9 10 6 O 0.000000 7 C 3.405350 0.000000 8 O 4.434397 1.220776 0.000000 9 O 2.232842 1.407844 2.232288 0.000000 10 C 3.295572 3.759523 4.847675 3.655801 0.000000 11 C 4.460294 4.192385 5.199449 4.504361 1.396242 12 C 5.126938 3.814887 4.588737 4.528842 2.393371 13 C 4.815726 2.866047 3.442849 3.706451 2.705938 14 C 4.296031 2.944264 3.507388 3.304326 2.511899 15 C 3.456398 3.519490 4.391521 3.338971 1.491397 16 H 3.012010 4.439570 5.592753 4.042038 1.102494 17 H 5.042840 5.096288 6.140197 5.374034 2.174708 18 H 6.078624 4.533055 5.192529 5.412624 3.395931 19 H 5.589441 2.997650 3.198099 4.117401 3.795665 20 H 4.094456 2.320078 2.652884 2.649161 3.244925 21 H 4.312231 4.607931 5.400093 4.399860 2.120830 22 H 2.732729 3.420867 4.273762 2.815161 2.162509 23 H 5.292991 3.943889 4.300806 4.323300 3.289954 11 12 13 14 15 11 C 0.000000 12 C 1.396148 0.000000 13 C 2.391299 1.393346 0.000000 14 C 2.892936 2.499039 1.490633 0.000000 15 C 2.490574 2.884887 2.522507 1.521492 0.000000 16 H 2.172808 3.396620 3.797183 3.498201 2.207331 17 H 1.099212 2.171995 3.392782 3.988019 3.464958 18 H 2.171541 1.099534 2.171734 3.476307 3.977796 19 H 3.393231 2.170587 1.102154 2.206957 3.512048 20 H 3.795547 3.358877 2.119324 1.122838 2.188409 21 H 2.939086 3.414219 3.227125 2.170889 1.126171 22 H 3.410939 3.867395 3.337697 2.188252 1.126672 23 H 3.518664 3.015188 2.124084 1.124494 2.169955 16 17 18 19 20 16 H 0.000000 17 H 2.516363 0.000000 18 H 4.312987 2.512597 0.000000 19 H 4.877325 4.307787 2.513614 0.000000 20 H 4.118086 4.890260 4.277793 2.462240 0.000000 21 H 2.612688 3.769941 4.432002 4.184774 2.955484 22 H 2.482371 4.321814 4.966218 4.219468 2.320796 23 H 4.244635 4.553654 3.848887 2.580631 1.811789 21 22 23 21 H 0.000000 22 H 1.796063 0.000000 23 H 2.266450 2.871203 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 -0.262700 0.680759 -1.115703 2 6 0 -0.327840 -0.728331 -1.096890 3 1 0 0.077129 1.276029 -1.969472 4 1 0 0.028046 -1.406721 -1.876944 5 6 0 -1.366319 1.172743 -0.247441 6 8 0 -1.775958 2.273743 0.084600 7 6 0 -1.476455 -1.104087 -0.226808 8 8 0 -2.004774 -2.154717 0.100834 9 8 0 -2.053586 0.068415 0.296819 10 6 0 1.377692 1.317803 0.122916 11 6 0 2.306864 0.645989 -0.673827 12 6 0 2.297692 -0.750008 -0.655532 13 6 0 1.351325 -1.387926 0.143758 14 6 0 0.930810 -0.776167 1.436393 15 6 0 1.006980 0.743370 1.448383 16 1 0 1.232336 2.405142 0.013099 17 1 0 2.917993 1.191129 -1.407046 18 1 0 2.903818 -1.321203 -1.373391 19 1 0 1.177088 -2.471764 0.045364 20 1 0 -0.114664 -1.124734 1.651452 21 1 0 1.790617 1.069928 2.188338 22 1 0 0.037585 1.185284 1.814955 23 1 0 1.596295 -1.187487 2.244126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194410 0.8818127 0.6773122 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 424.8883662811 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= 12.553393 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.363202 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.250179 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.385263 Diff=-0.135D+00 RMSDP= 0.297D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.347325 Diff= 0.379D-01 RMSDP= 0.123D-03. It= 6 PL= 0.671D-03 DiagD=F ESCF= -1.347700 Diff=-0.376D-03 RMSDP= 0.123D-03. It= 7 PL= 0.750D-04 DiagD=F ESCF= -1.347934 Diff=-0.234D-03 RMSDP= 0.196D-04. It= 8 PL= 0.301D-04 DiagD=F ESCF= -1.347835 Diff= 0.988D-04 RMSDP= 0.144D-04. It= 9 PL= 0.229D-04 DiagD=F ESCF= -1.347838 Diff=-0.329D-05 RMSDP= 0.241D-04. It= 10 PL= 0.104D-04 DiagD=F ESCF= -1.347845 Diff=-0.627D-05 RMSDP= 0.500D-05. 4-point extrapolation. It= 11 PL= 0.924D-05 DiagD=F ESCF= -1.347842 Diff= 0.248D-05 RMSDP= 0.379D-05. It= 12 PL= 0.106D-04 DiagD=F ESCF= -1.347842 Diff=-0.444D-07 RMSDP= 0.299D-04. It= 13 PL= 0.132D-04 DiagD=F ESCF= -1.347850 Diff=-0.755D-05 RMSDP= 0.491D-05. It= 14 PL= 0.645D-05 DiagD=F ESCF= -1.347842 Diff= 0.757D-05 RMSDP= 0.372D-05. 3-point extrapolation. It= 15 PL= 0.580D-05 DiagD=F ESCF= -1.347842 Diff=-0.217D-06 RMSDP= 0.123D-04. It= 16 PL= 0.273D-04 DiagD=F ESCF= -1.347842 Diff=-0.583D-07 RMSDP= 0.411D-05. It= 17 PL= 0.606D-05 DiagD=F ESCF= -1.347842 Diff= 0.123D-06 RMSDP= 0.312D-05. It= 18 PL= 0.500D-05 DiagD=F ESCF= -1.347842 Diff=-0.153D-06 RMSDP= 0.111D-04. It= 19 PL= 0.943D-06 DiagD=F ESCF= -1.347844 Diff=-0.106D-05 RMSDP= 0.299D-06. It= 20 PL= 0.628D-06 DiagD=F ESCF= -1.347843 Diff= 0.857D-06 RMSDP= 0.233D-06. It= 21 PL= 0.304D-06 DiagD=F ESCF= -1.347843 Diff=-0.788D-09 RMSDP= 0.276D-06. It= 22 PL= 0.226D-06 DiagD=F ESCF= -1.347843 Diff=-0.995D-09 RMSDP= 0.103D-06. It= 23 PL= 0.189D-06 DiagD=F ESCF= -1.347843 Diff= 0.745D-10 RMSDP= 0.780D-07. Energy= -0.049533276586 NIter= 24. Dipole moment= 2.080814 -0.058554 -0.704927 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014187 -0.000875499 -0.003452965 2 6 0.002683747 0.001042320 0.003798447 3 1 -0.000687221 -0.000570092 0.003032803 4 1 -0.001172640 -0.001069041 -0.001088791 5 6 -0.001073846 -0.001976958 0.001104554 6 8 0.000298002 0.000339153 -0.000214816 7 6 0.000253052 0.002970988 -0.000620042 8 8 -0.000101833 0.000550820 0.000628492 9 8 -0.001714960 -0.001026557 -0.001303483 10 6 -0.000945120 0.000642436 0.000082405 11 6 0.000479989 0.000406688 0.000726376 12 6 -0.000078134 0.000575795 -0.000809358 13 6 0.000027711 0.000798592 0.000681272 14 6 0.001476810 0.001433504 -0.003029602 15 6 -0.000055657 -0.001023435 -0.001930365 16 1 0.000039458 -0.000147582 -0.000371093 17 1 0.000008133 0.000107035 -0.000246641 18 1 -0.000127664 0.000042831 0.000059448 19 1 0.000038973 -0.000043821 0.000344063 20 1 -0.001244430 -0.004112803 0.003748262 21 1 0.000067115 0.000656400 -0.000014320 22 1 0.001646205 0.001877917 -0.001061754 23 1 0.000168122 -0.000598692 -0.000062892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004112803 RMS 0.001398332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004056540 RMS 0.000992807 Search for a saddle point. Step number 27 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 Eigenvalues --- -0.08476 0.00206 0.00851 0.01347 0.01414 Eigenvalues --- 0.01624 0.02025 0.02193 0.02397 0.02692 Eigenvalues --- 0.02977 0.03355 0.03798 0.04365 0.04790 Eigenvalues --- 0.05580 0.06113 0.06699 0.07507 0.07880 Eigenvalues --- 0.08073 0.09383 0.09949 0.10350 0.10816 Eigenvalues --- 0.11175 0.11388 0.11765 0.12320 0.14724 Eigenvalues --- 0.14869 0.16317 0.17402 0.20015 0.22539 Eigenvalues --- 0.24925 0.27070 0.29083 0.32415 0.33083 Eigenvalues --- 0.33246 0.33998 0.35209 0.35851 0.35971 Eigenvalues --- 0.36743 0.37076 0.37663 0.39315 0.42055 Eigenvalues --- 0.42702 0.44715 0.48554 0.50054 0.52525 Eigenvalues --- 0.62866 0.69788 0.75876 0.85660 1.09962 Eigenvalues --- 1.21522 1.27775 1.902491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16898 -0.00105 -0.00460 0.01121 -0.00372 R6 R7 R8 R9 R10 1 0.31969 0.30615 -0.00524 0.00653 0.09556 R11 R12 R13 R14 R15 1 -0.00212 -0.00324 -0.10319 -0.12853 -0.01056 R16 R17 R18 R19 R20 1 -0.00699 0.15129 0.00111 -0.12896 0.00094 R21 R22 R23 R24 R25 1 -0.03300 -0.00545 0.01797 0.02204 0.00313 R26 R27 A1 A2 A3 1 0.00511 -0.00413 0.05920 0.02604 0.02958 A4 A5 A6 A7 A8 1 0.04459 0.03980 0.02527 0.02351 -0.02987 A9 A10 A11 A12 A13 1 0.00577 0.02662 -0.03503 -0.04456 0.00833 A14 A15 A16 A17 A18 1 0.00114 0.06061 0.00162 -0.01560 0.03744 A19 A20 A21 A22 A23 1 0.03792 0.05471 0.01106 -0.05557 0.05194 A24 A25 A26 A27 A28 1 -0.05566 0.01127 -0.01694 0.04044 0.02959 A29 A30 A31 A32 A33 1 0.05573 0.05366 -0.05500 -0.03173 -0.03082 A34 A35 A36 A37 A38 1 0.00611 0.05122 -0.03574 0.03833 -0.04431 A39 A40 A41 D1 D2 1 -0.01080 -0.00472 0.18967 0.00435 -0.24728 D3 D4 D5 D6 D7 1 0.21148 -0.04016 -0.06541 0.00765 0.14257 D8 D9 D10 D11 D12 1 0.21563 0.05265 0.06042 0.01177 -0.18731 D13 D14 D15 D16 D17 1 -0.17955 -0.22819 0.03050 0.08789 -0.05609 D18 D19 D20 D21 D22 1 -0.05026 -0.08075 -0.05624 -0.03234 -0.02366 D23 D24 D25 D26 D27 1 -0.18994 -0.12453 -0.02772 0.03769 0.16550 D28 D29 D30 D31 D32 1 0.11748 0.11179 0.00977 -0.03825 -0.04393 D33 D34 D35 D36 D37 1 0.01998 0.07008 -0.05170 -0.00160 0.16675 D38 D39 D40 D41 D42 1 0.00352 0.12345 -0.03979 -0.17876 -0.14311 D43 D44 D45 D46 D47 1 -0.13649 -0.01971 0.01594 0.02256 0.01900 D48 D49 D50 D51 D52 1 0.06156 0.09947 -0.06698 -0.02442 0.01349 D53 D54 D55 D56 D57 1 -0.03636 0.00620 0.04411 -0.10837 -0.02257 D58 1 -0.07444 RFO step: Lambda0=2.989912135D-06 Lambda=-6.68546472D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02203683 RMS(Int)= 0.00041584 Iteration 2 RMS(Cart)= 0.00070783 RMS(Int)= 0.00016134 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66588 0.00197 0.00000 -0.00324 -0.00310 2.66278 R2 2.06901 -0.00019 0.00000 -0.00176 -0.00177 2.06724 R3 2.81176 0.00039 0.00000 -0.00035 -0.00035 2.81141 R4 2.06608 -0.00102 0.00000 0.00044 0.00042 2.06650 R5 2.81408 -0.00076 0.00000 0.00151 0.00159 2.81567 R6 4.65629 -0.00181 0.00000 -0.02265 -0.02263 4.63366 R7 4.56464 -0.00030 0.00000 0.06353 0.06358 4.62822 R8 2.30690 -0.00042 0.00000 -0.00037 -0.00037 2.30653 R9 2.66451 -0.00145 0.00000 0.00119 0.00106 2.66557 R10 4.71470 -0.00108 0.00000 -0.05249 -0.05259 4.66211 R11 2.30693 -0.00044 0.00000 0.00011 0.00011 2.30705 R12 2.66044 0.00232 0.00000 0.00089 0.00080 2.66124 R13 4.38431 0.00130 0.00000 0.04757 0.04760 4.43191 R14 2.63852 0.00034 0.00000 -0.00377 -0.00372 2.63480 R15 2.81833 -0.00010 0.00000 -0.00550 -0.00556 2.81277 R16 2.08341 0.00001 0.00000 -0.00048 -0.00048 2.08293 R17 2.63834 -0.00027 0.00000 0.00538 0.00545 2.64378 R18 2.07721 0.00011 0.00000 0.00071 0.00071 2.07792 R19 2.63304 0.00071 0.00000 -0.00232 -0.00231 2.63073 R20 2.07782 -0.00004 0.00000 -0.00021 -0.00021 2.07761 R21 2.81689 0.00085 0.00000 -0.00328 -0.00323 2.81366 R22 2.08277 -0.00003 0.00000 -0.00056 -0.00056 2.08221 R23 2.87520 -0.00100 0.00000 -0.00145 -0.00151 2.87369 R24 2.12186 0.00124 0.00000 0.00315 0.00316 2.12501 R25 2.12499 0.00004 0.00000 0.00163 0.00163 2.12661 R26 2.12815 0.00000 0.00000 0.00190 0.00190 2.13005 R27 2.12910 -0.00212 0.00000 -0.00053 -0.00055 2.12855 A1 2.17462 0.00037 0.00000 0.01905 0.01858 2.19319 A2 1.86318 0.00127 0.00000 0.00410 0.00407 1.86725 A3 2.10074 -0.00124 0.00000 0.00251 0.00186 2.10259 A4 2.20834 0.00005 0.00000 -0.01830 -0.01896 2.18938 A5 1.87072 -0.00127 0.00000 -0.00335 -0.00346 1.86726 A6 2.10758 0.00065 0.00000 -0.00332 -0.00417 2.10341 A7 2.35439 0.00027 0.00000 -0.00048 -0.00052 2.35387 A8 1.90478 -0.00088 0.00000 -0.00143 -0.00135 1.90343 A9 2.02398 0.00062 0.00000 0.00189 0.00185 2.02583 A10 2.35715 0.00090 0.00000 -0.00365 -0.00375 2.35341 A11 1.90008 0.00016 0.00000 0.00246 0.00253 1.90261 A12 1.59332 -0.00021 0.00000 0.00806 0.00793 1.60125 A13 2.02587 -0.00106 0.00000 0.00124 0.00125 2.02712 A14 1.59988 -0.00102 0.00000 -0.02653 -0.02658 1.57330 A15 1.51769 0.00200 0.00000 0.02166 0.02182 1.53952 A16 1.88484 0.00074 0.00000 -0.00164 -0.00166 1.88318 A17 2.07972 -0.00013 0.00000 0.00246 0.00209 2.08181 A18 2.10069 0.00011 0.00000 0.00106 0.00106 2.10175 A19 2.02153 0.00015 0.00000 0.00557 0.00566 2.02718 A20 2.05925 -0.00037 0.00000 0.00638 0.00632 2.06556 A21 2.10831 0.00021 0.00000 -0.00081 -0.00080 2.10751 A22 2.10398 0.00014 0.00000 -0.00447 -0.00444 2.09954 A23 2.05982 0.00006 0.00000 0.00358 0.00345 2.06327 A24 2.10279 -0.00014 0.00000 -0.00361 -0.00359 2.09920 A25 2.10726 0.00013 0.00000 0.00228 0.00230 2.10956 A26 2.09574 0.00068 0.00000 -0.00497 -0.00512 2.09062 A27 2.10178 -0.00029 0.00000 0.00662 0.00663 2.10842 A28 2.02239 -0.00041 0.00000 0.00555 0.00551 2.02790 A29 1.98514 -0.00131 0.00000 0.00445 0.00424 1.98937 A30 1.87691 0.00143 0.00000 0.00581 0.00571 1.88262 A31 1.88160 -0.00021 0.00000 -0.00122 -0.00104 1.88056 A32 1.93386 0.00073 0.00000 0.00185 0.00200 1.93586 A33 1.90713 0.00067 0.00000 -0.00512 -0.00518 1.90194 A34 1.87539 -0.00136 0.00000 -0.00635 -0.00637 1.86902 A35 1.97155 0.00137 0.00000 0.00935 0.00895 1.98050 A36 1.87476 -0.00107 0.00000 -0.00615 -0.00607 1.86869 A37 1.93046 0.00025 0.00000 0.00979 0.01001 1.94047 A38 1.90669 -0.00010 0.00000 -0.00624 -0.00610 1.90059 A39 1.92966 -0.00119 0.00000 -0.00628 -0.00629 1.92337 A40 1.84543 0.00069 0.00000 -0.00145 -0.00154 1.84388 A41 1.97001 -0.00104 0.00000 -0.03741 -0.03752 1.93249 D1 0.10247 -0.00125 0.00000 -0.10106 -0.10101 0.00146 D2 -2.57719 -0.00008 0.00000 -0.04515 -0.04558 -2.62277 D3 2.68719 -0.00094 0.00000 -0.05659 -0.05616 2.63104 D4 0.00753 0.00023 0.00000 -0.00067 -0.00072 0.00680 D5 -3.13159 -0.00017 0.00000 -0.00331 -0.00327 -3.13486 D6 0.02097 -0.00033 0.00000 -0.00102 -0.00094 0.02003 D7 -0.51850 0.00069 0.00000 0.04522 0.04515 -0.47335 D8 2.63406 0.00053 0.00000 0.04751 0.04748 2.68154 D9 3.09253 -0.00049 0.00000 0.00629 0.00626 3.09879 D10 -0.03369 -0.00002 0.00000 0.00211 0.00213 -0.03156 D11 -1.55606 -0.00206 0.00000 -0.02355 -0.02370 -1.57976 D12 0.38079 0.00075 0.00000 0.06309 0.06313 0.44392 D13 -2.74543 0.00122 0.00000 0.05891 0.05899 -2.68644 D14 2.01538 -0.00082 0.00000 0.03325 0.03317 2.04855 D15 -0.04218 0.00032 0.00000 0.00243 0.00236 -0.03982 D16 3.10806 0.00019 0.00000 0.00424 0.00421 3.11226 D17 0.04674 -0.00013 0.00000 -0.00273 -0.00270 0.04404 D18 -3.08276 0.00022 0.00000 -0.00597 -0.00592 -3.08868 D19 1.62321 0.00033 0.00000 0.01307 0.01306 1.63628 D20 0.09270 -0.00387 0.00000 0.03213 0.03225 0.12495 D21 2.45146 -0.00305 0.00000 0.02736 0.02747 2.47894 D22 -1.80668 -0.00406 0.00000 0.02993 0.02970 -1.77698 D23 0.62129 -0.00027 0.00000 -0.01748 -0.01758 0.60371 D24 -2.68286 -0.00046 0.00000 -0.01028 -0.01031 -2.69317 D25 -2.95981 0.00012 0.00000 0.00718 0.00705 -2.95276 D26 0.01922 -0.00007 0.00000 0.01439 0.01432 0.03354 D27 -0.64653 0.00003 0.00000 0.05057 0.05055 -0.59598 D28 1.45721 0.00003 0.00000 0.04436 0.04429 1.50150 D29 -2.81997 0.00038 0.00000 0.04429 0.04423 -2.77574 D30 2.91519 -0.00033 0.00000 0.02806 0.02804 2.94323 D31 -1.26425 -0.00033 0.00000 0.02186 0.02177 -1.24248 D32 0.74176 0.00001 0.00000 0.02178 0.02171 0.76346 D33 0.01356 -0.00041 0.00000 -0.01634 -0.01633 -0.00277 D34 2.98183 -0.00003 0.00000 -0.00152 -0.00153 2.98030 D35 -2.96589 -0.00022 0.00000 -0.02388 -0.02392 -2.98981 D36 0.00238 0.00015 0.00000 -0.00906 -0.00912 -0.00674 D37 -0.59518 0.00029 0.00000 0.01686 0.01689 -0.57829 D38 2.93636 0.00045 0.00000 -0.00562 -0.00566 2.93070 D39 2.72020 -0.00006 0.00000 0.00260 0.00260 2.72281 D40 -0.03144 0.00010 0.00000 -0.01988 -0.01995 -0.05139 D41 0.51730 -0.00025 0.00000 0.01821 0.01806 0.53535 D42 2.66553 0.00086 0.00000 0.02778 0.02771 2.69324 D43 -1.60029 -0.00011 0.00000 0.02271 0.02265 -1.57764 D44 -2.99720 -0.00040 0.00000 0.04008 0.03999 -2.95721 D45 -0.84896 0.00072 0.00000 0.04964 0.04963 -0.79933 D46 1.16840 -0.00025 0.00000 0.04458 0.04458 1.21298 D47 0.08525 0.00009 0.00000 -0.04713 -0.04724 0.03800 D48 -2.00018 0.00063 0.00000 -0.04109 -0.04111 -2.04129 D49 2.25912 0.00053 0.00000 -0.03209 -0.03218 2.22694 D50 -2.03152 -0.00138 0.00000 -0.05925 -0.05928 -2.09080 D51 2.16623 -0.00085 0.00000 -0.05321 -0.05314 2.11309 D52 0.14234 -0.00094 0.00000 -0.04421 -0.04421 0.09813 D53 2.18854 -0.00056 0.00000 -0.04940 -0.04948 2.13906 D54 0.10311 -0.00003 0.00000 -0.04336 -0.04335 0.05976 D55 -1.92078 -0.00013 0.00000 -0.03436 -0.03442 -1.95519 D56 -0.73803 -0.00175 0.00000 -0.02958 -0.02935 -0.76739 D57 1.44137 -0.00193 0.00000 -0.01884 -0.01876 1.42261 D58 -2.75950 -0.00154 0.00000 -0.02788 -0.02778 -2.78728 Item Value Threshold Converged? Maximum Force 0.004057 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.076542 0.001800 NO RMS Displacement 0.022259 0.001200 NO Predicted change in Energy=-3.614635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696199 1.364581 -0.220902 2 6 0 0.710213 1.303207 -0.282094 3 1 0 -1.313185 2.203093 -0.556946 4 1 0 1.362813 2.088772 -0.673045 5 6 0 -1.197322 -0.031980 -0.329747 6 8 0 -2.301382 -0.552293 -0.339925 7 6 0 1.076866 -0.132463 -0.438549 8 8 0 2.124857 -0.743120 -0.577304 9 8 0 -0.097427 -0.909714 -0.427194 10 6 0 -1.286281 1.695521 1.841820 11 6 0 -0.615527 2.917556 1.868737 12 6 0 0.782446 2.909344 1.814984 13 6 0 1.431072 1.679799 1.740751 14 6 0 0.846017 0.492604 2.422786 15 6 0 -0.672264 0.513322 2.505808 16 1 0 -2.379271 1.661700 1.703405 17 1 0 -1.168320 3.864318 1.784156 18 1 0 1.337527 3.848908 1.681441 19 1 0 2.504510 1.621808 1.498974 20 1 0 1.206141 -0.426730 1.884589 21 1 0 -0.978122 0.546965 3.590170 22 1 0 -1.097141 -0.447681 2.099996 23 1 0 1.268920 0.452642 3.464889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409080 0.000000 3 H 1.093937 2.231474 0.000000 4 H 2.228994 1.093545 2.680953 0.000000 5 C 1.487734 2.328881 2.249576 3.342115 0.000000 6 O 2.503035 3.537786 2.935266 4.529075 1.220565 7 C 2.330724 1.489987 3.343827 2.251808 2.279005 8 O 3.539461 2.505160 4.527772 2.934193 3.406447 9 O 2.360827 2.360160 3.344319 3.344198 1.410561 10 C 2.170838 2.941243 2.452025 3.673811 2.776306 11 C 2.604770 2.998296 2.623189 3.325863 3.724457 12 C 2.952544 2.642466 3.242917 2.683366 4.143759 13 C 2.910795 2.180220 3.617207 2.449149 3.758404 14 C 3.182430 2.826994 4.057921 3.521221 3.467976 15 C 2.856600 3.210539 3.556201 4.090072 2.934862 16 H 2.573707 3.689937 2.557114 4.453437 2.898148 17 H 3.239111 3.789137 2.874268 3.949308 4.432896 18 H 3.731867 3.275605 3.839968 2.939783 5.052883 19 H 3.642620 2.548178 4.374870 2.497838 4.447785 20 H 3.355710 2.816584 4.384526 3.590793 3.291769 21 H 3.907972 4.291481 4.478124 5.102171 3.968497 22 H 2.971803 3.465038 3.759337 4.491628 2.467082 23 H 4.275322 3.882718 5.089843 4.450644 4.551535 6 7 8 9 10 6 O 0.000000 7 C 3.405663 0.000000 8 O 4.436706 1.220836 0.000000 9 O 2.234453 1.408266 2.233570 0.000000 10 C 3.292888 3.758467 4.840971 3.653635 0.000000 11 C 4.445239 4.182150 5.185882 4.493075 1.394276 12 C 5.112393 3.797063 4.567888 4.515168 2.398691 13 C 4.821064 2.856414 3.424216 3.707003 2.719277 14 C 4.316307 2.937897 3.487547 3.313453 2.516193 15 C 3.447864 3.485073 4.348346 3.310283 1.488453 16 H 3.013807 4.444308 5.592135 4.044556 1.102239 17 H 5.030110 5.094658 6.135959 5.369196 2.172768 18 H 6.057900 4.518143 5.177696 5.399067 3.398112 19 H 5.586131 2.978192 3.169850 4.109599 3.806977 20 H 4.155351 2.345267 2.646707 2.697574 3.273828 21 H 4.290108 4.573311 5.353563 4.363112 2.114444 22 H 2.722931 3.357063 4.199582 2.756735 2.166967 23 H 5.313527 3.951716 4.301372 4.344103 3.272332 11 12 13 14 15 11 C 0.000000 12 C 1.399031 0.000000 13 C 2.395201 1.392123 0.000000 14 C 2.885043 2.492809 1.488923 0.000000 15 C 2.487854 2.886926 2.523886 1.520690 0.000000 16 H 2.171475 3.400812 3.810569 3.505250 2.208279 17 H 1.099587 2.172191 3.395710 3.979178 3.463528 18 H 2.171847 1.099422 2.171935 3.472168 3.980574 19 H 3.398576 2.173273 1.101857 2.208875 3.512029 20 H 3.808278 3.363593 2.123382 1.124509 2.190437 21 H 2.952035 3.439727 3.241586 2.166385 1.127174 22 H 3.407383 3.857940 3.323716 2.182703 1.126380 23 H 3.489219 2.999038 2.122465 1.125355 2.166036 16 17 18 19 20 16 H 0.000000 17 H 2.514846 0.000000 18 H 4.312650 2.507999 0.000000 19 H 4.888221 4.312756 2.520936 0.000000 20 H 4.153258 4.905227 4.282478 2.455803 0.000000 21 H 2.601103 3.781890 4.461873 4.202037 2.937362 22 H 2.500127 4.324137 4.956155 4.197130 2.313427 23 H 4.227759 4.517138 3.836667 2.599702 1.809581 21 22 23 21 H 0.000000 22 H 1.795579 0.000000 23 H 2.252508 2.876067 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 -0.266154 0.683759 -1.118015 2 6 0 -0.318292 -0.724262 -1.101796 3 1 0 0.100335 1.298886 -1.945060 4 1 0 0.003148 -1.380143 -1.915637 5 6 0 -1.371211 1.169641 -0.248463 6 8 0 -1.784626 2.268471 0.085362 7 6 0 -1.463163 -1.107421 -0.228570 8 8 0 -1.977653 -2.164002 0.102155 9 8 0 -2.050926 0.059949 0.295828 10 6 0 1.371368 1.331226 0.151570 11 6 0 2.297292 0.672085 -0.656022 12 6 0 2.288798 -0.726841 -0.670867 13 6 0 1.357369 -1.387886 0.125038 14 6 0 0.943793 -0.795297 1.426838 15 6 0 0.978474 0.724775 1.452856 16 1 0 1.225264 2.419822 0.059153 17 1 0 2.916260 1.230660 -1.372935 18 1 0 2.896180 -1.277070 -1.403714 19 1 0 1.176039 -2.467826 0.002818 20 1 0 -0.085806 -1.177564 1.668333 21 1 0 1.737091 1.059581 2.216353 22 1 0 -0.010208 1.130353 1.808870 23 1 0 1.637696 -1.190731 2.219652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171075 0.8867608 0.6797128 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 425.1506427192 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= 12.561210 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.367204 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.257105 Diff=-0.890D+00 RMSDP= 0.239D-02. It= 4 PL= 0.344D-02 DiagD=F ESCF= -1.393673 Diff=-0.137D+00 RMSDP= 0.310D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.355414 Diff= 0.383D-01 RMSDP= 0.138D-03. It= 6 PL= 0.665D-03 DiagD=F ESCF= -1.355852 Diff=-0.439D-03 RMSDP= 0.153D-03. It= 7 PL= 0.783D-04 DiagD=F ESCF= -1.356178 Diff=-0.326D-03 RMSDP= 0.311D-04. It= 8 PL= 0.617D-04 DiagD=F ESCF= -1.356052 Diff= 0.126D-03 RMSDP= 0.233D-04. It= 9 PL= 0.460D-04 DiagD=F ESCF= -1.356061 Diff=-0.854D-05 RMSDP= 0.483D-04. It= 10 PL= 0.127D-04 DiagD=F ESCF= -1.356084 Diff=-0.233D-04 RMSDP= 0.598D-05. 4-point extrapolation. It= 11 PL= 0.134D-04 DiagD=F ESCF= -1.356072 Diff= 0.127D-04 RMSDP= 0.452D-05. It= 12 PL= 0.122D-04 DiagD=F ESCF= -1.356071 Diff= 0.757D-06 RMSDP= 0.435D-04. It= 13 PL= 0.254D-04 DiagD=F ESCF= -1.356087 Diff=-0.157D-04 RMSDP= 0.749D-05. It= 14 PL= 0.128D-04 DiagD=F ESCF= -1.356071 Diff= 0.154D-04 RMSDP= 0.567D-05. 3-point extrapolation. It= 15 PL= 0.106D-04 DiagD=F ESCF= -1.356072 Diff=-0.502D-06 RMSDP= 0.171D-04. It= 16 PL= 0.464D-04 DiagD=F ESCF= -1.356072 Diff=-0.159D-06 RMSDP= 0.634D-05. It= 17 PL= 0.112D-04 DiagD=F ESCF= -1.356072 Diff= 0.331D-06 RMSDP= 0.481D-05. It= 18 PL= 0.891D-05 DiagD=F ESCF= -1.356072 Diff=-0.362D-06 RMSDP= 0.160D-04. It= 19 PL= 0.139D-05 DiagD=F ESCF= -1.356074 Diff=-0.223D-05 RMSDP= 0.222D-06. It= 20 PL= 0.900D-06 DiagD=F ESCF= -1.356072 Diff= 0.174D-05 RMSDP= 0.185D-06. It= 21 PL= 0.258D-06 DiagD=F ESCF= -1.356072 Diff=-0.520D-09 RMSDP= 0.168D-06. It= 22 PL= 0.224D-06 DiagD=F ESCF= -1.356072 Diff=-0.360D-09 RMSDP= 0.782D-07. Energy= -0.049835717447 NIter= 23. Dipole moment= 2.061194 -0.051629 -0.704698 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001423368 -0.002101869 -0.003168126 2 6 -0.000632976 0.000313655 -0.001513814 3 1 0.000129925 -0.000543859 0.001532387 4 1 0.000384571 -0.000691869 0.001602830 5 6 -0.000213814 -0.000979002 0.001495896 6 8 0.000085527 -0.000071134 -0.000472492 7 6 0.000920959 0.001926208 -0.000046288 8 8 -0.000468645 0.000395349 0.000454242 9 8 -0.001199962 -0.000191798 -0.001309439 10 6 0.001145306 0.002206975 0.000330528 11 6 0.001113801 0.000681989 0.001320869 12 6 -0.000986714 0.000885202 0.001041477 13 6 -0.001189530 0.002066537 -0.001142256 14 6 0.002829826 -0.000448052 -0.002202426 15 6 -0.000204540 -0.002455908 0.000723824 16 1 0.000192477 -0.000458937 -0.000561603 17 1 0.000091900 -0.000068017 -0.000736760 18 1 -0.000071332 -0.000006520 -0.000328727 19 1 0.000283565 0.000260207 0.001247188 20 1 -0.001804068 -0.002805438 0.003295137 21 1 -0.000135291 0.000318929 -0.000032669 22 1 0.000703801 0.002153548 -0.001275886 23 1 0.000448582 -0.000386197 -0.000253894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295137 RMS 0.001253322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006535596 RMS 0.001481758 Search for a saddle point. Step number 28 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 Eigenvalues --- -0.08527 -0.00123 0.01048 0.01306 0.01353 Eigenvalues --- 0.01647 0.02018 0.02201 0.02402 0.02721 Eigenvalues --- 0.02971 0.03363 0.03715 0.04351 0.04655 Eigenvalues --- 0.05570 0.06093 0.06720 0.07460 0.07909 Eigenvalues --- 0.08095 0.09444 0.09918 0.10418 0.10809 Eigenvalues --- 0.11172 0.11411 0.11747 0.12218 0.14645 Eigenvalues --- 0.14793 0.16263 0.17465 0.19988 0.22407 Eigenvalues --- 0.24868 0.27043 0.29088 0.32401 0.33080 Eigenvalues --- 0.33172 0.33971 0.35225 0.35747 0.35932 Eigenvalues --- 0.36741 0.37057 0.37699 0.39287 0.42071 Eigenvalues --- 0.42695 0.44693 0.48374 0.49954 0.52441 Eigenvalues --- 0.62563 0.69877 0.75711 0.85199 1.09383 Eigenvalues --- 1.21474 1.27773 1.868431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16902 -0.00188 -0.00400 0.01055 -0.00484 R6 R7 R8 R9 R10 1 0.31335 0.31506 -0.00545 0.00684 0.07268 R11 R12 R13 R14 R15 1 -0.00258 -0.00212 -0.08588 -0.12967 -0.01163 R16 R17 R18 R19 R20 1 -0.00699 0.15097 0.00125 -0.12886 0.00087 R21 R22 R23 R24 R25 1 -0.03238 -0.00561 0.01777 0.02218 0.00324 R26 R27 A1 A2 A3 1 0.00548 -0.00642 0.05935 0.02466 0.02520 A4 A5 A6 A7 A8 1 0.04735 0.04147 0.03019 0.02294 -0.02911 A9 A10 A11 A12 A13 1 0.00546 0.02665 -0.03594 -0.04390 0.00925 A14 A15 A16 A17 A18 1 -0.00743 0.06906 0.00133 -0.01634 0.03671 A19 A20 A21 A22 A23 1 0.03778 0.05445 0.01102 -0.05579 0.05200 A24 A25 A26 A27 A28 1 -0.05637 0.01153 -0.01714 0.03960 0.02846 A29 A30 A31 A32 A33 1 0.05434 0.05529 -0.05400 -0.03246 -0.03100 A34 A35 A36 A37 A38 1 0.00488 0.05251 -0.03759 0.04012 -0.04390 A39 A40 A41 D1 D2 1 -0.01387 -0.00432 0.17991 -0.02117 -0.25907 D3 D4 D5 D6 D7 1 0.19818 -0.03972 -0.06543 0.00726 0.15226 D8 D9 D10 D11 D12 1 0.22494 0.05551 0.06016 0.00301 -0.17414 D13 D14 D15 D16 D17 1 -0.16949 -0.22664 0.03073 0.08787 -0.05614 D18 D19 D20 D21 D22 1 -0.05266 -0.07797 -0.04671 -0.02185 -0.01321 D23 D24 D25 D26 D27 1 -0.19382 -0.12824 -0.02655 0.03902 0.17787 D28 D29 D30 D31 D32 1 0.12939 0.12363 0.01711 -0.03136 -0.03713 D33 D34 D35 D36 D37 1 0.01515 0.06689 -0.05621 -0.00447 0.16809 D38 D39 D40 D41 D42 1 0.00221 0.12243 -0.04345 -0.17120 -0.13455 D43 D44 D45 D46 D47 1 -0.12828 -0.00987 0.02678 0.03305 0.00275 D48 D49 D50 D51 D52 1 0.04707 0.08498 -0.08474 -0.04042 -0.00251 D53 D54 D55 D56 D57 1 -0.05265 -0.00833 0.02958 -0.11992 -0.03437 D58 1 -0.08709 RFO step: Lambda0=5.444878727D-05 Lambda=-2.00838147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.03217981 RMS(Int)= 0.00067307 Iteration 2 RMS(Cart)= 0.00103199 RMS(Int)= 0.00012548 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00012548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66278 0.00230 0.00000 0.00183 0.00184 2.66461 R2 2.06724 -0.00099 0.00000 -0.00096 -0.00100 2.06624 R3 2.81141 -0.00096 0.00000 -0.00300 -0.00302 2.80839 R4 2.06650 -0.00126 0.00000 -0.00068 -0.00071 2.06579 R5 2.81567 -0.00110 0.00000 0.00047 0.00047 2.81614 R6 4.63366 0.00006 0.00000 -0.00104 -0.00094 4.63271 R7 4.62822 0.00093 0.00000 -0.02764 -0.02757 4.60065 R8 2.30653 -0.00004 0.00000 0.00010 0.00010 2.30663 R9 2.66557 -0.00220 0.00000 0.00047 0.00046 2.66603 R10 4.66211 -0.00079 0.00000 -0.11286 -0.11287 4.54924 R11 2.30705 -0.00065 0.00000 -0.00051 -0.00051 2.30654 R12 2.66124 0.00157 0.00000 0.00036 0.00037 2.66160 R13 4.43191 0.00111 0.00000 0.04535 0.04519 4.47710 R14 2.63480 -0.00016 0.00000 0.00095 0.00095 2.63575 R15 2.81277 0.00169 0.00000 0.00304 0.00308 2.81585 R16 2.08293 -0.00011 0.00000 0.00076 0.00076 2.08369 R17 2.64378 -0.00239 0.00000 -0.00479 -0.00472 2.63907 R18 2.07792 -0.00005 0.00000 -0.00012 -0.00012 2.07780 R19 2.63073 0.00033 0.00000 0.00055 0.00061 2.63134 R20 2.07761 0.00000 0.00000 -0.00012 -0.00012 2.07749 R21 2.81366 0.00288 0.00000 0.00188 0.00188 2.81554 R22 2.08221 -0.00001 0.00000 0.00016 0.00016 2.08237 R23 2.87369 -0.00050 0.00000 0.00138 0.00131 2.87499 R24 2.12501 0.00157 0.00000 -0.00927 -0.00932 2.11570 R25 2.12661 -0.00005 0.00000 -0.00096 -0.00096 2.12565 R26 2.13005 0.00001 0.00000 -0.00141 -0.00141 2.12864 R27 2.12855 -0.00182 0.00000 -0.00050 -0.00050 2.12805 A1 2.19319 -0.00030 0.00000 -0.00555 -0.00554 2.18765 A2 1.86725 0.00137 0.00000 0.00110 0.00108 1.86834 A3 2.10259 -0.00067 0.00000 0.00574 0.00575 2.10835 A4 2.18938 0.00073 0.00000 0.00801 0.00803 2.19741 A5 1.86726 -0.00124 0.00000 -0.00027 -0.00027 1.86699 A6 2.10341 0.00065 0.00000 -0.00550 -0.00550 2.09791 A7 2.35387 0.00077 0.00000 0.00212 0.00212 2.35599 A8 1.90343 -0.00120 0.00000 -0.00106 -0.00109 1.90234 A9 2.02583 0.00043 0.00000 -0.00102 -0.00101 2.02482 A10 2.35341 0.00229 0.00000 0.00162 0.00141 2.35482 A11 1.90261 -0.00055 0.00000 -0.00163 -0.00166 1.90095 A12 1.60125 -0.00213 0.00000 -0.00489 -0.00520 1.59605 A13 2.02712 -0.00174 0.00000 0.00008 0.00029 2.02741 A14 1.57330 -0.00080 0.00000 -0.03419 -0.03398 1.53932 A15 1.53952 0.00356 0.00000 0.04479 0.04486 1.58438 A16 1.88318 0.00162 0.00000 0.00163 0.00164 1.88482 A17 2.08181 0.00148 0.00000 0.00956 0.00944 2.09126 A18 2.10175 -0.00050 0.00000 -0.00300 -0.00294 2.09881 A19 2.02718 -0.00088 0.00000 -0.00331 -0.00328 2.02391 A20 2.06556 -0.00065 0.00000 -0.00222 -0.00236 2.06320 A21 2.10751 0.00036 0.00000 -0.00063 -0.00061 2.10690 A22 2.09954 0.00021 0.00000 0.00094 0.00096 2.10049 A23 2.06327 -0.00033 0.00000 -0.00372 -0.00377 2.05950 A24 2.09920 0.00013 0.00000 0.00269 0.00271 2.10191 A25 2.10956 0.00015 0.00000 0.00085 0.00087 2.11043 A26 2.09062 0.00179 0.00000 0.00284 0.00258 2.09320 A27 2.10842 -0.00098 0.00000 -0.00361 -0.00355 2.10487 A28 2.02790 -0.00103 0.00000 -0.00349 -0.00340 2.02451 A29 1.98937 -0.00206 0.00000 -0.00609 -0.00642 1.98295 A30 1.88262 0.00162 0.00000 -0.00452 -0.00442 1.87820 A31 1.88056 -0.00051 0.00000 -0.00168 -0.00164 1.87893 A32 1.93586 0.00159 0.00000 0.00078 0.00079 1.93665 A33 1.90194 0.00121 0.00000 0.00126 0.00137 1.90332 A34 1.86902 -0.00195 0.00000 0.01130 0.01130 1.88031 A35 1.98050 -0.00026 0.00000 -0.00116 -0.00153 1.97896 A36 1.86869 -0.00060 0.00000 0.00618 0.00637 1.87506 A37 1.94047 0.00014 0.00000 -0.00710 -0.00709 1.93338 A38 1.90059 0.00072 0.00000 0.00422 0.00425 1.90484 A39 1.92337 -0.00030 0.00000 -0.00322 -0.00310 1.92027 A40 1.84388 0.00036 0.00000 0.00191 0.00188 1.84577 A41 1.93249 0.00237 0.00000 -0.01555 -0.01632 1.91617 D1 0.00146 -0.00038 0.00000 -0.00984 -0.00982 -0.00835 D2 -2.62277 -0.00075 0.00000 -0.01198 -0.01203 -2.63480 D3 2.63104 0.00028 0.00000 -0.00520 -0.00516 2.62588 D4 0.00680 -0.00009 0.00000 -0.00734 -0.00737 -0.00057 D5 -3.13486 0.00001 0.00000 0.01338 0.01336 -3.12150 D6 0.02003 0.00012 0.00000 0.00987 0.00993 0.02996 D7 -0.47335 0.00072 0.00000 0.01384 0.01386 -0.45949 D8 2.68154 0.00083 0.00000 0.01033 0.01044 2.69198 D9 3.09879 0.00016 0.00000 0.00993 0.01002 3.10882 D10 -0.03156 0.00007 0.00000 0.00256 0.00254 -0.02903 D11 -1.57976 -0.00295 0.00000 -0.04311 -0.04309 -1.62285 D12 0.44392 -0.00025 0.00000 0.00321 0.00326 0.44717 D13 -2.68644 -0.00035 0.00000 -0.00416 -0.00423 -2.69067 D14 2.04855 -0.00337 0.00000 -0.04983 -0.04985 1.99870 D15 -0.03982 -0.00011 0.00000 -0.00830 -0.00838 -0.04820 D16 3.11226 -0.00003 0.00000 -0.01110 -0.01110 3.10116 D17 0.04404 0.00009 0.00000 0.00368 0.00374 0.04778 D18 -3.08868 -0.00002 0.00000 -0.00216 -0.00218 -3.09085 D19 1.63628 -0.00093 0.00000 0.01396 0.01365 1.64993 D20 0.12495 -0.00654 0.00000 0.05394 0.05372 0.17868 D21 2.47894 -0.00435 0.00000 0.05384 0.05425 2.53319 D22 -1.77698 -0.00611 0.00000 0.05450 0.05420 -1.72278 D23 0.60371 0.00031 0.00000 0.00153 0.00151 0.60522 D24 -2.69317 -0.00025 0.00000 -0.01239 -0.01242 -2.70559 D25 -2.95276 0.00038 0.00000 0.00965 0.00969 -2.94307 D26 0.03354 -0.00019 0.00000 -0.00426 -0.00423 0.02931 D27 -0.59598 -0.00060 0.00000 0.03428 0.03438 -0.56160 D28 1.50150 -0.00027 0.00000 0.04305 0.04312 1.54462 D29 -2.77574 -0.00012 0.00000 0.04517 0.04528 -2.73046 D30 2.94323 -0.00072 0.00000 0.02659 0.02663 2.96985 D31 -1.24248 -0.00039 0.00000 0.03536 0.03536 -1.20711 D32 0.76346 -0.00024 0.00000 0.03748 0.03753 0.80099 D33 -0.00277 0.00010 0.00000 -0.01571 -0.01575 -0.01852 D34 2.98030 -0.00026 0.00000 -0.01699 -0.01699 2.96331 D35 -2.98981 0.00065 0.00000 -0.00172 -0.00174 -2.99154 D36 -0.00674 0.00029 0.00000 -0.00300 -0.00298 -0.00972 D37 -0.57829 -0.00048 0.00000 -0.00608 -0.00604 -0.58433 D38 2.93070 0.00039 0.00000 0.00804 0.00810 2.93880 D39 2.72281 -0.00011 0.00000 -0.00497 -0.00496 2.71784 D40 -0.05139 0.00076 0.00000 0.00916 0.00918 -0.04221 D41 0.53535 -0.00013 0.00000 0.04134 0.04140 0.57675 D42 2.69324 0.00173 0.00000 0.03480 0.03481 2.72805 D43 -1.57764 0.00002 0.00000 0.04484 0.04491 -1.53273 D44 -2.95721 -0.00098 0.00000 0.02775 0.02778 -2.92943 D45 -0.79933 0.00087 0.00000 0.02121 0.02119 -0.77814 D46 1.21298 -0.00084 0.00000 0.03125 0.03129 1.24427 D47 0.03800 0.00040 0.00000 -0.05189 -0.05176 -0.01376 D48 -2.04129 0.00083 0.00000 -0.06185 -0.06178 -2.10307 D49 2.22694 0.00016 0.00000 -0.06477 -0.06474 2.16220 D50 -2.09080 -0.00144 0.00000 -0.04210 -0.04193 -2.13273 D51 2.11309 -0.00101 0.00000 -0.05207 -0.05194 2.06115 D52 0.09813 -0.00168 0.00000 -0.05499 -0.05491 0.04323 D53 2.13906 -0.00073 0.00000 -0.05714 -0.05709 2.08197 D54 0.05976 -0.00031 0.00000 -0.06711 -0.06710 -0.00733 D55 -1.95519 -0.00098 0.00000 -0.07002 -0.07006 -2.02525 D56 -0.76739 -0.00309 0.00000 -0.04803 -0.04795 -0.81534 D57 1.42261 -0.00349 0.00000 -0.05836 -0.05858 1.36403 D58 -2.78728 -0.00232 0.00000 -0.04956 -0.04955 -2.83683 Item Value Threshold Converged? Maximum Force 0.006536 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.145137 0.001800 NO RMS Displacement 0.032664 0.001200 NO Predicted change in Energy=-4.525774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710667 1.363937 -0.222092 2 6 0 0.696348 1.288080 -0.275032 3 1 0 -1.311257 2.214347 -0.556204 4 1 0 1.365923 2.061128 -0.661145 5 6 0 -1.226580 -0.024843 -0.339265 6 8 0 -2.335658 -0.533686 -0.369792 7 6 0 1.048991 -0.152097 -0.424507 8 8 0 2.090825 -0.776165 -0.546603 9 8 0 -0.135000 -0.914925 -0.420317 10 6 0 -1.269265 1.692634 1.838798 11 6 0 -0.609785 2.920990 1.879245 12 6 0 0.785451 2.923554 1.819099 13 6 0 1.438839 1.696172 1.744801 14 6 0 0.868485 0.507175 2.438225 15 6 0 -0.652230 0.498786 2.482492 16 1 0 -2.361839 1.653136 1.695477 17 1 0 -1.171148 3.862809 1.796774 18 1 0 1.335050 3.865412 1.679686 19 1 0 2.513257 1.646262 1.505193 20 1 0 1.259185 -0.406026 1.921628 21 1 0 -0.990342 0.482092 3.556850 22 1 0 -1.046119 -0.450967 2.023193 23 1 0 1.266477 0.502353 3.490298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410052 0.000000 3 H 1.093406 2.228790 0.000000 4 H 2.234070 1.093168 2.683613 0.000000 5 C 1.486138 2.329280 2.251267 3.343046 0.000000 6 O 2.502675 3.538484 2.938678 4.529862 1.220617 7 C 2.331464 1.490238 3.344872 2.248290 2.280720 8 O 3.540296 2.505878 4.529615 2.930672 3.407734 9 O 2.358791 2.359126 3.345801 3.341804 1.410802 10 C 2.160403 2.914718 2.451527 3.650989 2.774079 11 C 2.617290 3.002214 2.631125 3.331121 3.739004 12 C 2.972749 2.658590 3.246725 2.689300 4.171313 13 C 2.932478 2.190333 3.623004 2.434561 3.796009 14 C 3.210148 2.828641 4.078274 3.502615 3.519488 15 C 2.840189 3.169478 3.551217 4.049236 2.926838 16 H 2.546974 3.656321 2.547302 4.429033 2.871342 17 H 3.245339 3.795939 2.876380 3.965368 4.436166 18 H 3.749546 3.297197 3.837729 2.955653 5.076632 19 H 3.668365 2.568784 4.381664 2.486264 4.492327 20 H 3.407142 2.830564 4.428676 3.573368 3.381710 21 H 3.890536 4.263550 4.474472 5.082993 3.936052 22 H 2.906494 3.367835 3.718533 4.397072 2.407355 23 H 4.293397 3.888460 5.094096 4.435555 4.599872 6 7 8 9 10 6 O 0.000000 7 C 3.406531 0.000000 8 O 4.436644 1.220568 0.000000 9 O 2.234009 1.408460 2.233718 0.000000 10 C 3.312336 3.728257 4.803678 3.631739 0.000000 11 C 4.468958 4.183619 5.181408 4.497515 1.394778 12 C 5.146365 3.816130 4.581317 4.538296 2.395290 13 C 4.867299 2.876453 3.433376 3.739322 2.709738 14 C 4.385760 2.943206 3.471351 3.346732 2.516864 15 C 3.469215 3.430517 4.280802 3.269924 1.490084 16 H 3.008025 4.403063 5.545687 4.003790 1.102641 17 H 5.037783 5.097310 6.136119 5.368038 2.172798 18 H 6.084942 4.544209 5.203057 5.424267 3.395399 19 H 5.637350 3.016937 3.202572 4.156985 3.797488 20 H 4.264950 2.369180 2.630740 2.772622 3.286989 21 H 4.273195 4.517995 5.283477 4.301293 2.120120 22 H 2.719583 3.235745 4.068172 2.648799 2.163059 23 H 5.380432 3.975085 4.314015 4.389273 3.251801 11 12 13 14 15 11 C 0.000000 12 C 1.396535 0.000000 13 C 2.390630 1.392444 0.000000 14 C 2.885176 2.495816 1.489918 0.000000 15 C 2.496554 2.895949 2.520018 1.521382 0.000000 16 H 2.170464 3.396275 3.801242 3.507120 2.207868 17 H 1.099524 2.170479 3.392499 3.978924 3.472195 18 H 2.171207 1.099359 2.172697 3.474309 3.990983 19 H 3.393852 2.171479 1.101942 2.207565 3.506012 20 H 3.816265 3.364675 2.117258 1.119578 2.187866 21 H 2.984527 3.483383 3.264725 2.169605 1.126429 22 H 3.403117 3.844958 3.295866 2.180825 1.126116 23 H 3.459141 2.981025 2.121714 1.124845 2.167284 16 17 18 19 20 16 H 0.000000 17 H 2.512103 0.000000 18 H 4.308294 2.508932 0.000000 19 H 4.878813 4.309633 2.518580 0.000000 20 H 4.171703 4.913762 4.278957 2.440902 0.000000 21 H 2.591729 3.815731 4.514204 4.223717 2.919431 22 H 2.503151 4.321523 4.941568 4.163635 2.307978 23 H 4.208368 4.483604 3.820103 2.608376 1.812713 21 22 23 21 H 0.000000 22 H 1.796056 0.000000 23 H 2.257891 2.899883 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 0.292712 -0.707696 -1.102970 2 6 0 0.289200 0.702339 -1.108934 3 1 0 -0.061329 -1.344536 -1.918217 4 1 0 -0.058661 1.339063 -1.926610 5 6 0 1.422043 -1.136918 -0.237530 6 8 0 1.889459 -2.212503 0.100914 7 6 0 1.419445 1.143792 -0.243790 8 8 0 1.888180 2.224077 0.077236 9 8 0 2.053950 0.007074 0.293826 10 6 0 -1.309652 -1.358674 0.191635 11 6 0 -2.279310 -0.774068 -0.622862 12 6 0 -2.334445 0.619890 -0.687283 13 6 0 -1.431063 1.346212 0.084248 14 6 0 -0.994650 0.821699 1.408742 15 6 0 -0.916008 -0.696525 1.467156 16 1 0 -1.109739 -2.441172 0.127993 17 1 0 -2.873723 -1.386214 -1.316334 18 1 0 -2.965149 1.118132 -1.437322 19 1 0 -1.304312 2.429665 -0.071765 20 1 0 -0.002732 1.283560 1.645889 21 1 0 -1.610741 -1.071684 2.270551 22 1 0 0.116627 -1.017329 1.781615 23 1 0 -1.732574 1.181014 2.177922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198344 0.8834463 0.6772594 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 425.0469225633 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= 0.974D+00 DiagD=T ESCF= 228.588408 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.151D+00 DiagD=T ESCF= 47.101530 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.579D-01 DiagD=T ESCF= 7.988363 Diff=-0.391D+02 RMSDP= 0.258D-01. It= 4 PL= 0.342D-01 DiagD=F ESCF= -3.388700 Diff=-0.114D+02 RMSDP= 0.576D-02. It= 5 PL= 0.127D-01 DiagD=F ESCF= -1.190128 Diff= 0.220D+01 RMSDP= 0.243D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.305703 Diff=-0.116D+00 RMSDP= 0.332D-02. It= 7 PL= 0.374D-02 DiagD=F ESCF= -1.440335 Diff=-0.135D+00 RMSDP= 0.286D-03. It= 8 PL= 0.137D-02 DiagD=F ESCF= -1.358440 Diff= 0.819D-01 RMSDP= 0.182D-03. It= 9 PL= 0.877D-03 DiagD=F ESCF= -1.359050 Diff=-0.610D-03 RMSDP= 0.237D-03. It= 10 PL= 0.194D-03 DiagD=F ESCF= -1.359716 Diff=-0.666D-03 RMSDP= 0.346D-04. It= 11 PL= 0.901D-04 DiagD=F ESCF= -1.359362 Diff= 0.354D-03 RMSDP= 0.213D-04. It= 12 PL= 0.672D-04 DiagD=F ESCF= -1.359369 Diff=-0.754D-05 RMSDP= 0.346D-04. It= 13 PL= 0.179D-04 DiagD=F ESCF= -1.359382 Diff=-0.130D-04 RMSDP= 0.609D-05. It= 14 PL= 0.111D-04 DiagD=F ESCF= -1.359376 Diff= 0.624D-05 RMSDP= 0.405D-05. It= 15 PL= 0.780D-05 DiagD=F ESCF= -1.359376 Diff=-0.252D-06 RMSDP= 0.803D-05. It= 16 PL= 0.153D-05 DiagD=F ESCF= -1.359377 Diff=-0.639D-06 RMSDP= 0.115D-05. It= 17 PL= 0.220D-05 DiagD=F ESCF= -1.359376 Diff= 0.346D-06 RMSDP= 0.715D-06. It= 18 PL= 0.143D-05 DiagD=F ESCF= -1.359376 Diff=-0.801D-08 RMSDP= 0.136D-05. It= 19 PL= 0.328D-06 DiagD=F ESCF= -1.359376 Diff=-0.187D-07 RMSDP= 0.225D-06. It= 20 PL= 0.435D-06 DiagD=F ESCF= -1.359376 Diff= 0.944D-08 RMSDP= 0.145D-06. It= 21 PL= 0.290D-06 DiagD=F ESCF= -1.359376 Diff=-0.440D-09 RMSDP= 0.326D-06. It= 22 PL= 0.676D-07 DiagD=F ESCF= -1.359376 Diff=-0.915D-09 RMSDP= 0.377D-07. Energy= -0.049957140167 NIter= 23. Dipole moment= -2.064349 -0.023939 -0.709690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001592438 0.000312337 -0.001688019 2 6 0.000535936 -0.000039201 -0.001497276 3 1 -0.000484763 -0.000501803 0.001209833 4 1 -0.000183841 -0.000202073 0.001091213 5 6 -0.000186278 -0.002130466 0.000798048 6 8 0.000231162 0.000234554 -0.000255960 7 6 -0.000200746 0.002447940 0.001232486 8 8 -0.000134930 0.000176468 0.000113983 9 8 -0.001187302 -0.000685580 -0.001786136 10 6 -0.000710295 0.000838825 0.000355107 11 6 -0.001023292 0.000138848 0.000179223 12 6 0.000866006 -0.000264946 0.000549865 13 6 -0.000210627 0.001623081 -0.000622388 14 6 0.000935432 0.003639522 -0.002319572 15 6 -0.000129130 -0.001241346 0.000194469 16 1 -0.000005404 -0.000290580 0.000319850 17 1 -0.000088775 -0.000001205 -0.000283698 18 1 -0.000016717 0.000014352 -0.000151281 19 1 0.000109567 0.000139720 0.000535029 20 1 -0.000773665 -0.005426922 0.002439149 21 1 0.000053512 0.000589851 -0.000033427 22 1 0.000373712 0.001492051 -0.000211907 23 1 0.000638002 -0.000863425 -0.000168594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426922 RMS 0.001189176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003747921 RMS 0.000772158 Search for a saddle point. Step number 29 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 Eigenvalues --- -0.08507 -0.00044 0.01028 0.01282 0.01356 Eigenvalues --- 0.01643 0.02016 0.02201 0.02408 0.02766 Eigenvalues --- 0.02970 0.03361 0.03717 0.04368 0.04676 Eigenvalues --- 0.05606 0.06134 0.06722 0.07454 0.07918 Eigenvalues --- 0.08127 0.09552 0.09894 0.10437 0.10789 Eigenvalues --- 0.11186 0.11394 0.11750 0.12212 0.14539 Eigenvalues --- 0.14731 0.16203 0.17455 0.19972 0.22355 Eigenvalues --- 0.24793 0.27022 0.29088 0.32400 0.33058 Eigenvalues --- 0.33161 0.33966 0.35198 0.35745 0.35937 Eigenvalues --- 0.36736 0.37034 0.37691 0.39281 0.42068 Eigenvalues --- 0.42712 0.44660 0.48195 0.49799 0.52383 Eigenvalues --- 0.62373 0.69813 0.75521 0.84629 1.09177 Eigenvalues --- 1.21412 1.27767 1.852291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16901 -0.00195 -0.00390 0.01077 -0.00496 R6 R7 R8 R9 R10 1 0.31400 0.31386 -0.00545 0.00675 0.07366 R11 R12 R13 R14 R15 1 -0.00254 -0.00178 -0.08564 -0.13004 -0.01228 R16 R17 R18 R19 R20 1 -0.00702 0.15130 0.00127 -0.12839 0.00086 R21 R22 R23 R24 R25 1 -0.03224 -0.00559 0.01801 0.02307 0.00323 R26 R27 A1 A2 A3 1 0.00549 -0.00596 0.05921 0.02465 0.02507 A4 A5 A6 A7 A8 1 0.04737 0.04129 0.02914 0.02290 -0.02892 A9 A10 A11 A12 A13 1 0.00549 0.02580 -0.03574 -0.04157 0.00993 A14 A15 A16 A17 A18 1 -0.00609 0.06700 0.00113 -0.01840 0.03676 A19 A20 A21 A22 A23 1 0.03806 0.05454 0.01138 -0.05527 0.05236 A24 A25 A26 A27 A28 1 -0.05662 0.01140 -0.01605 0.04007 0.02889 A29 A30 A31 A32 A33 1 0.05442 0.05589 -0.05417 -0.03218 -0.03097 A34 A35 A36 A37 A38 1 0.00488 0.05299 -0.03864 0.04127 -0.04340 A39 A40 A41 D1 D2 1 -0.01418 -0.00424 0.17921 -0.02063 -0.25946 D3 D4 D5 D6 D7 1 0.19868 -0.04015 -0.06577 0.00710 0.15347 D8 D9 D10 D11 D12 1 0.22634 0.05518 0.06069 0.00530 -0.17344 D13 D14 D15 D16 D17 1 -0.16793 -0.22332 0.03147 0.08866 -0.05673 D18 D19 D20 D21 D22 1 -0.05245 -0.07856 -0.04714 -0.02056 -0.01253 D23 D24 D25 D26 D27 1 -0.19451 -0.12884 -0.02764 0.03802 0.17666 D28 D29 D30 D31 D32 1 0.12853 0.12325 0.01628 -0.03185 -0.03713 D33 D34 D35 D36 D37 1 0.01524 0.06649 -0.05683 -0.00558 0.16682 D38 D39 D40 D41 D42 1 0.00082 0.12179 -0.04421 -0.17161 -0.13563 D43 D44 D45 D46 D47 1 -0.12904 -0.01002 0.02595 0.03254 0.00129 D48 D49 D50 D51 D52 1 0.04620 0.08400 -0.08660 -0.04169 -0.00389 D53 D54 D55 D56 D57 1 -0.05394 -0.00903 0.02877 -0.12196 -0.03626 D58 1 -0.08971 RFO step: Lambda0=3.459911757D-05 Lambda=-5.94838201D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.206 Iteration 1 RMS(Cart)= 0.02927451 RMS(Int)= 0.00051943 Iteration 2 RMS(Cart)= 0.00099068 RMS(Int)= 0.00011111 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00011111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66461 0.00003 0.00000 0.00003 0.00005 2.66466 R2 2.06624 -0.00057 0.00000 -0.00064 -0.00066 2.06558 R3 2.80839 0.00093 0.00000 0.00063 0.00061 2.80901 R4 2.06579 -0.00048 0.00000 0.00084 0.00082 2.06660 R5 2.81614 -0.00110 0.00000 0.00230 0.00232 2.81846 R6 4.63271 0.00015 0.00000 0.00445 0.00448 4.63719 R7 4.60065 -0.00038 0.00000 -0.00522 -0.00517 4.59549 R8 2.30663 -0.00030 0.00000 -0.00024 -0.00024 2.30639 R9 2.66603 -0.00178 0.00000 -0.00022 -0.00025 2.66578 R10 4.54924 0.00012 0.00000 -0.07378 -0.07379 4.47545 R11 2.30654 -0.00022 0.00000 0.00013 0.00013 2.30667 R12 2.66160 0.00105 0.00000 0.00047 0.00047 2.66207 R13 4.47710 0.00084 0.00000 0.05757 0.05750 4.53460 R14 2.63575 -0.00035 0.00000 -0.00079 -0.00070 2.63505 R15 2.81585 0.00027 0.00000 -0.00271 -0.00272 2.81313 R16 2.08369 -0.00003 0.00000 -0.00032 -0.00032 2.08337 R17 2.63907 0.00093 0.00000 0.00251 0.00261 2.64167 R18 2.07780 0.00007 0.00000 0.00057 0.00057 2.07837 R19 2.63134 0.00023 0.00000 0.00151 0.00152 2.63286 R20 2.07749 0.00002 0.00000 -0.00010 -0.00010 2.07739 R21 2.81554 0.00128 0.00000 -0.00131 -0.00133 2.81420 R22 2.08237 -0.00002 0.00000 -0.00067 -0.00067 2.08170 R23 2.87499 0.00061 0.00000 -0.00187 -0.00197 2.87302 R24 2.11570 0.00375 0.00000 0.00700 0.00698 2.12268 R25 2.12565 0.00007 0.00000 0.00126 0.00126 2.12691 R26 2.12864 -0.00006 0.00000 0.00018 0.00018 2.12882 R27 2.12805 -0.00127 0.00000 -0.00151 -0.00152 2.12653 A1 2.18765 0.00040 0.00000 0.01096 0.01090 2.19855 A2 1.86834 0.00080 0.00000 0.00239 0.00236 1.87070 A3 2.10835 -0.00089 0.00000 -0.00286 -0.00300 2.10535 A4 2.19741 0.00039 0.00000 -0.00822 -0.00832 2.18909 A5 1.86699 -0.00106 0.00000 -0.00331 -0.00331 1.86368 A6 2.09791 0.00084 0.00000 0.00048 0.00034 2.09825 A7 2.35599 0.00012 0.00000 -0.00052 -0.00052 2.35547 A8 1.90234 -0.00046 0.00000 -0.00015 -0.00015 1.90219 A9 2.02482 0.00033 0.00000 0.00068 0.00068 2.02550 A10 2.35482 0.00033 0.00000 -0.00133 -0.00139 2.35343 A11 1.90095 0.00083 0.00000 0.00261 0.00254 1.90349 A12 1.59605 -0.00083 0.00000 0.00880 0.00858 1.60462 A13 2.02741 -0.00116 0.00000 -0.00128 -0.00115 2.02626 A14 1.53932 0.00014 0.00000 -0.03284 -0.03275 1.50657 A15 1.58438 0.00116 0.00000 0.03152 0.03155 1.61593 A16 1.88482 -0.00009 0.00000 -0.00115 -0.00113 1.88369 A17 2.09126 -0.00021 0.00000 0.00220 0.00189 2.09315 A18 2.09881 0.00033 0.00000 0.00133 0.00142 2.10023 A19 2.02391 -0.00015 0.00000 0.00004 0.00018 2.02409 A20 2.06320 -0.00029 0.00000 0.00361 0.00357 2.06678 A21 2.10690 0.00004 0.00000 -0.00155 -0.00153 2.10537 A22 2.10049 0.00027 0.00000 -0.00119 -0.00117 2.09932 A23 2.05950 0.00040 0.00000 0.00113 0.00100 2.06050 A24 2.10191 -0.00020 0.00000 -0.00172 -0.00165 2.10026 A25 2.11043 -0.00020 0.00000 0.00070 0.00075 2.11119 A26 2.09320 0.00034 0.00000 -0.01375 -0.01396 2.07924 A27 2.10487 -0.00019 0.00000 0.00445 0.00453 2.10940 A28 2.02451 -0.00021 0.00000 0.00594 0.00604 2.03054 A29 1.98295 -0.00131 0.00000 0.00367 0.00323 1.98618 A30 1.87820 0.00166 0.00000 0.00731 0.00736 1.88556 A31 1.87893 0.00006 0.00000 -0.00161 -0.00141 1.87752 A32 1.93665 0.00072 0.00000 -0.00174 -0.00159 1.93505 A33 1.90332 0.00040 0.00000 -0.00103 -0.00096 1.90235 A34 1.88031 -0.00157 0.00000 -0.00717 -0.00722 1.87309 A35 1.97896 0.00128 0.00000 0.00266 0.00216 1.98112 A36 1.87506 -0.00086 0.00000 0.00035 0.00045 1.87551 A37 1.93338 -0.00056 0.00000 0.00160 0.00182 1.93519 A38 1.90484 -0.00015 0.00000 0.00012 0.00029 1.90513 A39 1.92027 -0.00031 0.00000 -0.00445 -0.00435 1.91592 A40 1.84577 0.00055 0.00000 -0.00036 -0.00043 1.84534 A41 1.91617 0.00026 0.00000 -0.04698 -0.04732 1.86886 D1 -0.00835 -0.00017 0.00000 -0.04989 -0.04989 -0.05825 D2 -2.63480 -0.00070 0.00000 -0.02871 -0.02885 -2.66366 D3 2.62588 0.00018 0.00000 -0.03066 -0.03054 2.59534 D4 -0.00057 -0.00034 0.00000 -0.00948 -0.00949 -0.01006 D5 -3.12150 0.00000 0.00000 0.00510 0.00512 -3.11638 D6 0.02996 0.00003 0.00000 0.00365 0.00369 0.03365 D7 -0.45949 0.00075 0.00000 0.02803 0.02799 -0.43150 D8 2.69198 0.00078 0.00000 0.02657 0.02656 2.71854 D9 3.10882 0.00022 0.00000 0.01352 0.01355 3.12237 D10 -0.02903 0.00057 0.00000 0.01235 0.01235 -0.01668 D11 -1.62285 -0.00040 0.00000 -0.02409 -0.02413 -1.64697 D12 0.44717 -0.00016 0.00000 0.03624 0.03626 0.48343 D13 -2.69067 0.00019 0.00000 0.03507 0.03506 -2.65561 D14 1.99870 -0.00078 0.00000 -0.00137 -0.00142 1.99728 D15 -0.04820 0.00035 0.00000 0.00421 0.00417 -0.04403 D16 3.10116 0.00038 0.00000 0.00307 0.00305 3.10421 D17 0.04778 -0.00052 0.00000 -0.01004 -0.01002 0.03776 D18 -3.09085 -0.00024 0.00000 -0.01096 -0.01097 -3.10183 D19 1.64993 -0.00097 0.00000 0.01015 0.01007 1.66000 D20 0.17868 -0.00205 0.00000 0.04024 0.04032 0.21900 D21 2.53319 -0.00169 0.00000 0.03860 0.03879 2.57198 D22 -1.72278 -0.00289 0.00000 0.03643 0.03611 -1.68666 D23 0.60522 -0.00037 0.00000 -0.01276 -0.01285 0.59237 D24 -2.70559 -0.00026 0.00000 -0.00707 -0.00707 -2.71265 D25 -2.94307 -0.00048 0.00000 -0.00275 -0.00287 -2.94594 D26 0.02931 -0.00037 0.00000 0.00294 0.00292 0.03223 D27 -0.56160 -0.00010 0.00000 0.04712 0.04703 -0.51457 D28 1.54462 -0.00008 0.00000 0.04916 0.04905 1.59367 D29 -2.73046 -0.00021 0.00000 0.04976 0.04975 -2.68071 D30 2.96985 -0.00010 0.00000 0.03725 0.03720 3.00705 D31 -1.20711 -0.00009 0.00000 0.03929 0.03922 -1.16789 D32 0.80099 -0.00021 0.00000 0.03990 0.03992 0.84091 D33 -0.01852 0.00005 0.00000 -0.00450 -0.00442 -0.02294 D34 2.96331 0.00003 0.00000 -0.00370 -0.00360 2.95971 D35 -2.99154 -0.00004 0.00000 -0.01013 -0.01015 -3.00169 D36 -0.00972 -0.00006 0.00000 -0.00933 -0.00933 -0.01905 D37 -0.58433 -0.00003 0.00000 -0.01000 -0.00987 -0.59421 D38 2.93880 0.00020 0.00000 -0.00110 -0.00106 2.93774 D39 2.71784 -0.00001 0.00000 -0.01057 -0.01047 2.70737 D40 -0.04221 0.00022 0.00000 -0.00167 -0.00166 -0.04387 D41 0.57675 -0.00048 0.00000 0.04493 0.04483 0.62158 D42 2.72805 0.00078 0.00000 0.05049 0.05040 2.77844 D43 -1.53273 -0.00019 0.00000 0.04503 0.04499 -1.48774 D44 -2.92943 -0.00070 0.00000 0.03636 0.03634 -2.89309 D45 -0.77814 0.00055 0.00000 0.04192 0.04191 -0.73623 D46 1.24427 -0.00041 0.00000 0.03646 0.03650 1.28077 D47 -0.01376 0.00037 0.00000 -0.05981 -0.05991 -0.07367 D48 -2.10307 0.00074 0.00000 -0.06205 -0.06208 -2.16515 D49 2.16220 0.00033 0.00000 -0.05920 -0.05930 2.10290 D50 -2.13273 -0.00139 0.00000 -0.07068 -0.07067 -2.20340 D51 2.06115 -0.00102 0.00000 -0.07292 -0.07284 1.98831 D52 0.04323 -0.00143 0.00000 -0.07007 -0.07006 -0.02684 D53 2.08197 -0.00014 0.00000 -0.06019 -0.06027 2.02170 D54 -0.00733 0.00023 0.00000 -0.06243 -0.06244 -0.06977 D55 -2.02525 -0.00017 0.00000 -0.05957 -0.05967 -2.08492 D56 -0.81534 -0.00023 0.00000 -0.02509 -0.02488 -0.84021 D57 1.36403 -0.00026 0.00000 -0.01659 -0.01676 1.34727 D58 -2.83683 -0.00034 0.00000 -0.02330 -0.02328 -2.86011 Item Value Threshold Converged? Maximum Force 0.003748 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.106320 0.001800 NO RMS Displacement 0.029716 0.001200 NO Predicted change in Energy=-1.308685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698262 1.379944 -0.224267 2 6 0 0.707807 1.284034 -0.269968 3 1 0 -1.293840 2.239135 -0.543414 4 1 0 1.381827 2.041223 -0.680239 5 6 0 -1.236658 -0.000547 -0.342357 6 8 0 -2.354012 -0.489973 -0.382034 7 6 0 1.036504 -0.164698 -0.402670 8 8 0 2.069509 -0.807355 -0.501902 9 8 0 -0.159576 -0.908850 -0.412134 10 6 0 -1.273694 1.682009 1.846318 11 6 0 -0.616863 2.911472 1.883285 12 6 0 0.778943 2.922568 1.807352 13 6 0 1.440607 1.699117 1.726687 14 6 0 0.877915 0.521887 2.444505 15 6 0 -0.641825 0.483538 2.463140 16 1 0 -2.367847 1.638904 1.718209 17 1 0 -1.183448 3.851704 1.815730 18 1 0 1.319568 3.868604 1.661682 19 1 0 2.511893 1.651643 1.474520 20 1 0 1.295868 -0.406787 1.970563 21 1 0 -0.997085 0.425830 3.530622 22 1 0 -1.004926 -0.460198 1.969329 23 1 0 1.256536 0.556954 3.503844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410077 0.000000 3 H 1.093059 2.234632 0.000000 4 H 2.229792 1.093600 2.686464 0.000000 5 C 1.486463 2.331594 2.249416 3.337582 0.000000 6 O 2.502596 3.540395 2.932241 4.522430 1.220488 7 C 2.329626 1.491467 3.350929 2.249973 2.279879 8 O 3.538632 2.506379 4.538165 2.935831 3.406924 9 O 2.358826 2.362479 3.348672 3.339272 1.410670 10 C 2.170181 2.926328 2.453898 3.682977 2.760918 11 C 2.606526 3.006627 2.607528 3.365079 3.717188 12 C 2.947761 2.646717 3.207742 2.707092 4.150722 13 C 2.912533 2.167007 3.594743 2.431828 3.786495 14 C 3.216044 2.824565 4.073466 3.510888 3.537083 15 C 2.833529 3.151536 3.542120 4.049986 2.908432 16 H 2.574448 3.679460 2.574627 4.469281 2.865889 17 H 3.241387 3.810500 2.859742 4.011028 4.415881 18 H 3.717777 3.284132 3.787812 2.971161 5.051811 19 H 3.642086 2.536356 4.347506 2.464104 4.481340 20 H 3.462115 2.867868 4.475217 3.609279 3.453739 21 H 3.885719 4.252958 4.469217 5.099026 3.903736 22 H 2.879588 3.315154 3.699155 4.355905 2.368305 23 H 4.289214 3.882190 5.070941 4.441318 4.617368 6 7 8 9 10 6 O 0.000000 7 C 3.406145 0.000000 8 O 4.436512 1.220637 0.000000 9 O 2.234259 1.408709 2.233199 0.000000 10 C 3.293956 3.715547 4.784149 3.613090 0.000000 11 C 4.440629 4.173971 5.170627 4.480282 1.394408 12 C 5.123890 3.805488 4.572804 4.526224 2.398713 13 C 4.861888 2.858542 3.412408 3.733180 2.716990 14 C 4.411183 2.933079 3.445010 3.359134 2.516572 15 C 3.460393 3.383765 4.220096 3.230869 1.488644 16 H 2.990539 4.397807 5.532016 3.988217 1.102471 17 H 5.005052 5.097153 6.136773 5.354864 2.171786 18 H 6.055506 4.539735 5.206544 5.414116 3.397101 19 H 5.631194 2.999951 3.185690 4.153593 3.803923 20 H 4.343185 2.399606 2.621461 2.836834 3.313783 21 H 4.241323 4.467101 5.214019 4.245953 2.119287 22 H 2.711056 3.143427 3.959754 2.566568 2.162503 23 H 5.406677 3.978699 4.309091 4.414617 3.227260 11 12 13 14 15 11 C 0.000000 12 C 1.397914 0.000000 13 C 2.393222 1.393247 0.000000 14 C 2.873925 2.485765 1.489213 0.000000 15 C 2.496341 2.897846 2.521214 1.520339 0.000000 16 H 2.170859 3.399711 3.808940 3.508590 2.206569 17 H 1.099827 2.171254 3.395177 3.966392 3.472325 18 H 2.171399 1.099308 2.173833 3.465312 3.993504 19 H 3.397554 2.174659 1.101588 2.210680 3.505393 20 H 3.831057 3.373196 2.124913 1.123272 2.188599 21 H 3.006111 3.515343 3.289040 2.168987 1.126524 22 H 3.395019 3.827732 3.271414 2.176091 1.125313 23 H 3.417541 2.949968 2.120543 1.125515 2.166156 16 17 18 19 20 16 H 0.000000 17 H 2.511732 0.000000 18 H 4.309500 2.507809 0.000000 19 H 4.885838 4.314191 2.524200 0.000000 20 H 4.203729 4.930084 4.286600 2.441702 0.000000 21 H 2.575923 3.835648 4.551100 4.247717 2.895629 22 H 2.515321 4.318329 4.923053 4.131916 2.301414 23 H 4.182734 4.433805 3.790060 2.625342 1.811434 21 22 23 21 H 0.000000 22 H 1.795200 0.000000 23 H 2.257591 2.916084 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 0.287713 -0.710150 -1.103715 2 6 0 0.280011 0.699833 -1.118043 3 1 0 -0.079405 -1.362276 -1.900418 4 1 0 -0.049049 1.323483 -1.953950 5 6 0 1.420188 -1.134351 -0.239351 6 8 0 1.891929 -2.208013 0.098735 7 6 0 1.405214 1.145468 -0.246376 8 8 0 1.862980 2.228372 0.081837 9 8 0 2.049137 0.012590 0.288796 10 6 0 -1.289887 -1.366668 0.234138 11 6 0 -2.266049 -0.810212 -0.591596 12 6 0 -2.330859 0.581968 -0.700217 13 6 0 -1.431608 1.340132 0.046559 14 6 0 -1.011669 0.851751 1.389277 15 6 0 -0.878540 -0.660135 1.478191 16 1 0 -1.086935 -2.449892 0.204500 17 1 0 -2.864982 -1.447044 -1.258936 18 1 0 -2.966908 1.050218 -1.464850 19 1 0 -1.309165 2.418604 -0.141597 20 1 0 -0.043317 1.355067 1.655186 21 1 0 -1.531036 -1.040152 2.314189 22 1 0 0.174753 -0.933360 1.764986 23 1 0 -1.783407 1.195939 2.132740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195851 0.8904107 0.6810607 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 425.6180331457 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= 12.575980 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.365836 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.257463 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.393976 Diff=-0.137D+00 RMSDP= 0.294D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -1.355583 Diff= 0.384D-01 RMSDP= 0.118D-03. It= 6 PL= 0.654D-03 DiagD=F ESCF= -1.355940 Diff=-0.357D-03 RMSDP= 0.108D-03. It= 7 PL= 0.625D-04 DiagD=F ESCF= -1.356136 Diff=-0.196D-03 RMSDP= 0.822D-05. It= 8 PL= 0.237D-04 DiagD=F ESCF= -1.356045 Diff= 0.907D-04 RMSDP= 0.462D-05. It= 9 PL= 0.157D-04 DiagD=F ESCF= -1.356045 Diff=-0.376D-06 RMSDP= 0.570D-05. It= 10 PL= 0.629D-05 DiagD=F ESCF= -1.356046 Diff=-0.403D-06 RMSDP= 0.153D-05. It= 11 PL= 0.504D-05 DiagD=F ESCF= -1.356046 Diff= 0.113D-06 RMSDP= 0.114D-05. 3-point extrapolation. It= 12 PL= 0.367D-05 DiagD=F ESCF= -1.356046 Diff=-0.207D-07 RMSDP= 0.273D-05. It= 13 PL= 0.138D-04 DiagD=F ESCF= -1.356046 Diff=-0.109D-07 RMSDP= 0.135D-05. It= 14 PL= 0.415D-05 DiagD=F ESCF= -1.356046 Diff= 0.213D-07 RMSDP= 0.101D-05. It= 15 PL= 0.313D-05 DiagD=F ESCF= -1.356046 Diff=-0.161D-07 RMSDP= 0.264D-05. It= 16 PL= 0.499D-06 DiagD=F ESCF= -1.356046 Diff=-0.655D-07 RMSDP= 0.132D-06. It= 17 PL= 0.380D-06 DiagD=F ESCF= -1.356046 Diff= 0.442D-07 RMSDP= 0.994D-07. Energy= -0.049834738488 NIter= 18. Dipole moment= -2.062567 -0.028856 -0.702328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001934468 -0.001175507 -0.000805955 2 6 0.000072925 -0.000546750 -0.001323321 3 1 0.000223370 -0.000392750 0.000379974 4 1 0.000262065 -0.000311858 0.001443315 5 6 0.000313090 -0.000876073 -0.000199026 6 8 -0.000239230 -0.000089350 -0.000261605 7 6 0.000259146 0.001946168 0.000646502 8 8 -0.000180036 0.000299883 0.000045915 9 8 -0.000479354 -0.000090698 -0.001538674 10 6 0.000857919 0.001122340 -0.000881187 11 6 0.001323636 0.001252822 0.001037233 12 6 -0.001527406 0.001556599 0.000663389 13 6 -0.001230707 0.001196511 -0.001659309 14 6 0.002945751 0.000013469 -0.001845884 15 6 -0.000075474 -0.001558229 0.001439287 16 1 0.000114020 -0.000311860 -0.000357831 17 1 0.000073132 -0.000102893 -0.000427855 18 1 -0.000012763 0.000000701 -0.000117903 19 1 0.000423708 0.000273206 0.001299862 20 1 -0.001566074 -0.002994510 0.002526598 21 1 0.000143504 0.000531755 0.000074116 22 1 -0.000381977 0.000870974 0.000137886 23 1 0.000615223 -0.000613950 -0.000275524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994510 RMS 0.001045250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005561913 RMS 0.001222638 Search for a saddle point. Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- -0.08509 0.00097 0.01053 0.01284 0.01356 Eigenvalues --- 0.01651 0.02017 0.02206 0.02409 0.02775 Eigenvalues --- 0.02972 0.03362 0.03721 0.04367 0.04682 Eigenvalues --- 0.05607 0.06156 0.06729 0.07444 0.07931 Eigenvalues --- 0.08147 0.09559 0.09864 0.10451 0.10758 Eigenvalues --- 0.11186 0.11395 0.11742 0.12198 0.14367 Eigenvalues --- 0.14674 0.16157 0.17473 0.19898 0.22298 Eigenvalues --- 0.24704 0.27012 0.29070 0.32399 0.33030 Eigenvalues --- 0.33134 0.33944 0.35197 0.35720 0.35926 Eigenvalues --- 0.36729 0.37027 0.37698 0.39226 0.42083 Eigenvalues --- 0.42721 0.44627 0.47841 0.49667 0.52233 Eigenvalues --- 0.62049 0.69792 0.75276 0.84039 1.08704 Eigenvalues --- 1.21346 1.27763 1.832751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16908 -0.00201 -0.00313 0.01079 -0.00564 R6 R7 R8 R9 R10 1 0.31376 0.31366 -0.00545 0.00697 0.08274 R11 R12 R13 R14 R15 1 -0.00254 -0.00180 -0.09114 -0.13060 -0.01292 R16 R17 R18 R19 R20 1 -0.00703 0.15150 0.00125 -0.12791 0.00087 R21 R22 R23 R24 R25 1 -0.03181 -0.00554 0.01841 0.02447 0.00315 R26 R27 A1 A2 A3 1 0.00556 -0.00612 0.05779 0.02309 0.02222 A4 A5 A6 A7 A8 1 0.04981 0.04240 0.03199 0.02249 -0.02817 A9 A10 A11 A12 A13 1 0.00522 0.02558 -0.03642 -0.04073 0.01084 A14 A15 A16 A17 A18 1 -0.00170 0.06168 0.00074 -0.02096 0.03688 A19 A20 A21 A22 A23 1 0.03835 0.05387 0.01153 -0.05509 0.05331 A24 A25 A26 A27 A28 1 -0.05713 0.01085 -0.01331 0.03981 0.02873 A29 A30 A31 A32 A33 1 0.05473 0.05431 -0.05346 -0.03181 -0.03155 A34 A35 A36 A37 A38 1 0.00495 0.05317 -0.03957 0.04232 -0.04306 A39 A40 A41 D1 D2 1 -0.01471 -0.00440 0.18273 -0.01926 -0.25818 D3 D4 D5 D6 D7 1 0.19978 -0.03914 -0.06619 0.00622 0.15071 D8 D9 D10 D11 D12 1 0.22312 0.05395 0.05967 0.01049 -0.17631 D13 D14 D15 D16 D17 1 -0.17060 -0.21978 0.03179 0.08869 -0.05601 D18 D19 D20 D21 D22 1 -0.05154 -0.07999 -0.05224 -0.02425 -0.01648 D23 D24 D25 D26 D27 1 -0.19412 -0.12795 -0.02890 0.03727 0.17037 D28 D29 D30 D31 D32 1 0.12203 0.11656 0.01167 -0.03666 -0.04214 D33 D34 D35 D36 D37 1 0.01636 0.06696 -0.05598 -0.00538 0.16692 D38 D39 D40 D41 D42 1 -0.00047 0.12243 -0.04496 -0.17771 -0.14081 D43 D44 D45 D46 D47 1 -0.13490 -0.01473 0.02216 0.02807 0.00688 D48 D49 D50 D51 D52 1 0.05272 0.09044 -0.07995 -0.03410 0.00362 D53 D54 D55 D56 D57 1 -0.04781 -0.00197 0.03575 -0.11977 -0.03406 D58 1 -0.08730 RFO step: Lambda0=3.533969046D-06 Lambda=-4.55417518D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.03223897 RMS(Int)= 0.00067865 Iteration 2 RMS(Cart)= 0.00115966 RMS(Int)= 0.00013850 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00013849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 0.00228 0.00000 0.00144 0.00145 2.66611 R2 2.06558 -0.00057 0.00000 0.00060 0.00056 2.06614 R3 2.80901 -0.00055 0.00000 0.00107 0.00105 2.81005 R4 2.06660 -0.00068 0.00000 -0.00045 -0.00052 2.06609 R5 2.81846 -0.00114 0.00000 -0.00041 -0.00040 2.81807 R6 4.63719 0.00005 0.00000 -0.00665 -0.00656 4.63064 R7 4.59549 0.00019 0.00000 0.00156 0.00171 4.59720 R8 2.30639 0.00026 0.00000 0.00011 0.00011 2.30650 R9 2.66578 -0.00179 0.00000 -0.00043 -0.00045 2.66533 R10 4.47545 0.00040 0.00000 0.07941 0.07932 4.55477 R11 2.30667 -0.00031 0.00000 0.00003 0.00003 2.30670 R12 2.66207 0.00082 0.00000 -0.00007 -0.00006 2.66201 R13 4.53460 0.00102 0.00000 -0.05718 -0.05733 4.47727 R14 2.63505 0.00047 0.00000 0.00109 0.00115 2.63619 R15 2.81313 0.00182 0.00000 0.00087 0.00089 2.81402 R16 2.08337 -0.00006 0.00000 -0.00006 -0.00006 2.08330 R17 2.64167 -0.00235 0.00000 -0.00205 -0.00196 2.63972 R18 2.07837 -0.00010 0.00000 -0.00028 -0.00028 2.07809 R19 2.63286 0.00112 0.00000 0.00058 0.00062 2.63347 R20 2.07739 0.00001 0.00000 0.00024 0.00024 2.07763 R21 2.81420 0.00245 0.00000 0.00076 0.00081 2.81502 R22 2.08170 0.00010 0.00000 0.00028 0.00028 2.08198 R23 2.87302 0.00030 0.00000 0.00021 0.00012 2.87314 R24 2.12268 0.00175 0.00000 0.00195 0.00190 2.12458 R25 2.12691 -0.00007 0.00000 -0.00077 -0.00077 2.12615 R26 2.12882 0.00000 0.00000 -0.00020 -0.00020 2.12862 R27 2.12653 -0.00055 0.00000 0.00002 0.00000 2.12653 A1 2.19855 -0.00034 0.00000 -0.00442 -0.00446 2.19409 A2 1.87070 0.00076 0.00000 -0.00138 -0.00142 1.86928 A3 2.10535 -0.00040 0.00000 -0.00170 -0.00176 2.10359 A4 2.18909 0.00043 0.00000 0.00274 0.00270 2.19178 A5 1.86368 -0.00096 0.00000 0.00074 0.00077 1.86444 A6 2.09825 0.00061 0.00000 0.00176 0.00175 2.10000 A7 2.35547 0.00043 0.00000 -0.00039 -0.00039 2.35508 A8 1.90219 -0.00086 0.00000 0.00088 0.00087 1.90306 A9 2.02550 0.00042 0.00000 -0.00048 -0.00048 2.02502 A10 2.35343 0.00178 0.00000 0.00137 0.00125 2.35468 A11 1.90349 -0.00024 0.00000 -0.00001 -0.00007 1.90342 A12 1.60462 -0.00154 0.00000 -0.00175 -0.00223 1.60240 A13 2.02626 -0.00154 0.00000 -0.00136 -0.00118 2.02508 A14 1.50657 -0.00046 0.00000 0.03285 0.03301 1.53957 A15 1.61593 0.00286 0.00000 -0.03999 -0.03976 1.57617 A16 1.88369 0.00129 0.00000 0.00012 0.00014 1.88383 A17 2.09315 0.00136 0.00000 -0.00375 -0.00400 2.08915 A18 2.10023 -0.00058 0.00000 0.00052 0.00059 2.10082 A19 2.02409 -0.00078 0.00000 -0.00125 -0.00116 2.02293 A20 2.06678 -0.00052 0.00000 -0.00259 -0.00266 2.06412 A21 2.10537 0.00027 0.00000 0.00096 0.00099 2.10636 A22 2.09932 0.00020 0.00000 0.00162 0.00166 2.10098 A23 2.06050 -0.00033 0.00000 0.00088 0.00079 2.06129 A24 2.10026 0.00017 0.00000 0.00011 0.00016 2.10042 A25 2.11119 0.00013 0.00000 -0.00178 -0.00174 2.10944 A26 2.07924 0.00174 0.00000 0.00569 0.00549 2.08473 A27 2.10940 -0.00090 0.00000 -0.00301 -0.00291 2.10649 A28 2.03054 -0.00105 0.00000 -0.00245 -0.00235 2.02819 A29 1.98618 -0.00181 0.00000 0.00130 0.00095 1.98713 A30 1.88556 0.00094 0.00000 0.00063 0.00059 1.88615 A31 1.87752 -0.00032 0.00000 0.00369 0.00384 1.88136 A32 1.93505 0.00196 0.00000 -0.00676 -0.00658 1.92847 A33 1.90235 0.00083 0.00000 0.00375 0.00377 1.90613 A34 1.87309 -0.00171 0.00000 -0.00257 -0.00256 1.87053 A35 1.98112 -0.00034 0.00000 -0.00173 -0.00218 1.97894 A36 1.87551 -0.00018 0.00000 -0.00218 -0.00203 1.87348 A37 1.93519 -0.00034 0.00000 -0.00185 -0.00169 1.93351 A38 1.90513 0.00034 0.00000 0.00193 0.00204 1.90717 A39 1.91592 0.00038 0.00000 0.00192 0.00205 1.91797 A40 1.84534 0.00018 0.00000 0.00217 0.00209 1.84743 A41 1.86886 0.00209 0.00000 0.03631 0.03543 1.90429 D1 -0.05825 0.00000 0.00000 0.03422 0.03422 -0.02403 D2 -2.66366 -0.00028 0.00000 0.02410 0.02402 -2.63963 D3 2.59534 -0.00003 0.00000 0.01828 0.01832 2.61366 D4 -0.01006 -0.00030 0.00000 0.00817 0.00812 -0.00194 D5 -3.11638 0.00020 0.00000 -0.00927 -0.00928 -3.12566 D6 0.03365 0.00024 0.00000 -0.01019 -0.01009 0.02356 D7 -0.43150 0.00017 0.00000 -0.02510 -0.02510 -0.45660 D8 2.71854 0.00021 0.00000 -0.02602 -0.02591 2.69263 D9 3.12237 0.00003 0.00000 -0.00519 -0.00510 3.11726 D10 -0.01668 0.00028 0.00000 -0.00360 -0.00363 -0.02031 D11 -1.64697 -0.00220 0.00000 0.03937 0.03926 -1.60771 D12 0.48343 -0.00020 0.00000 -0.01505 -0.01502 0.46841 D13 -2.65561 0.00006 0.00000 -0.01347 -0.01355 -2.66916 D14 1.99728 -0.00242 0.00000 0.02951 0.02934 2.02662 D15 -0.04403 -0.00008 0.00000 0.00786 0.00776 -0.03628 D16 3.10421 -0.00005 0.00000 0.00714 0.00712 3.11133 D17 0.03776 -0.00009 0.00000 -0.00278 -0.00270 0.03506 D18 -3.10183 0.00011 0.00000 -0.00153 -0.00154 -3.10336 D19 1.66000 -0.00074 0.00000 -0.01856 -0.01885 1.64115 D20 0.21900 -0.00556 0.00000 -0.05932 -0.05935 0.15964 D21 2.57198 -0.00368 0.00000 -0.05837 -0.05807 2.51392 D22 -1.68666 -0.00538 0.00000 -0.05714 -0.05747 -1.74413 D23 0.59237 0.00025 0.00000 0.01022 0.01016 0.60252 D24 -2.71265 -0.00003 0.00000 0.01025 0.01023 -2.70243 D25 -2.94594 0.00009 0.00000 -0.00299 -0.00305 -2.94898 D26 0.03223 -0.00019 0.00000 -0.00296 -0.00298 0.02925 D27 -0.51457 -0.00057 0.00000 -0.04504 -0.04504 -0.55961 D28 1.59367 -0.00047 0.00000 -0.04521 -0.04524 1.54843 D29 -2.68071 -0.00054 0.00000 -0.04483 -0.04479 -2.72550 D30 3.00705 -0.00043 0.00000 -0.03281 -0.03282 2.97423 D31 -1.16789 -0.00033 0.00000 -0.03298 -0.03303 -1.20092 D32 0.84091 -0.00040 0.00000 -0.03260 -0.03258 0.80833 D33 -0.02294 0.00011 0.00000 0.01128 0.01129 -0.01165 D34 2.95971 -0.00005 0.00000 0.00560 0.00563 2.96534 D35 -3.00169 0.00038 0.00000 0.01132 0.01129 -2.99040 D36 -0.01905 0.00022 0.00000 0.00564 0.00563 -0.01342 D37 -0.59421 -0.00038 0.00000 0.00191 0.00196 -0.59224 D38 2.93774 0.00047 0.00000 0.00177 0.00179 2.93953 D39 2.70737 -0.00022 0.00000 0.00744 0.00747 2.71485 D40 -0.04387 0.00062 0.00000 0.00730 0.00730 -0.03657 D41 0.62158 -0.00035 0.00000 -0.03752 -0.03757 0.58401 D42 2.77844 0.00165 0.00000 -0.04489 -0.04496 2.73348 D43 -1.48774 -0.00003 0.00000 -0.04568 -0.04568 -1.53342 D44 -2.89309 -0.00116 0.00000 -0.03762 -0.03763 -2.93072 D45 -0.73623 0.00084 0.00000 -0.04498 -0.04502 -0.78125 D46 1.28077 -0.00084 0.00000 -0.04577 -0.04574 1.23503 D47 -0.07367 0.00071 0.00000 0.05493 0.05491 -0.01876 D48 -2.16515 0.00091 0.00000 0.05748 0.05747 -2.10767 D49 2.10290 0.00030 0.00000 0.05271 0.05266 2.15556 D50 -2.20340 -0.00070 0.00000 0.05830 0.05842 -2.14498 D51 1.98831 -0.00050 0.00000 0.06084 0.06099 2.04929 D52 -0.02684 -0.00111 0.00000 0.05608 0.05618 0.02934 D53 2.02170 -0.00028 0.00000 0.06314 0.06313 2.08483 D54 -0.06977 -0.00008 0.00000 0.06569 0.06570 -0.00408 D55 -2.08492 -0.00069 0.00000 0.06092 0.06089 -2.02403 D56 -0.84021 -0.00212 0.00000 0.04877 0.04905 -0.79117 D57 1.34727 -0.00243 0.00000 0.04632 0.04626 1.39353 D58 -2.86011 -0.00135 0.00000 0.04546 0.04558 -2.81453 Item Value Threshold Converged? Maximum Force 0.005562 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.115157 0.001800 NO RMS Displacement 0.031702 0.001200 NO Predicted change in Energy=-2.385022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700065 1.368530 -0.219758 2 6 0 0.707809 1.294919 -0.274108 3 1 0 -1.308026 2.215637 -0.548725 4 1 0 1.370352 2.068164 -0.672219 5 6 0 -1.215444 -0.021452 -0.336173 6 8 0 -2.324538 -0.530360 -0.361729 7 6 0 1.059275 -0.146782 -0.421816 8 8 0 2.101025 -0.772464 -0.537000 9 8 0 -0.124333 -0.910601 -0.426768 10 6 0 -1.277914 1.692608 1.845044 11 6 0 -0.613661 2.918865 1.878571 12 6 0 0.781628 2.917402 1.811955 13 6 0 1.433626 1.688497 1.729873 14 6 0 0.860881 0.507168 2.433763 15 6 0 -0.658572 0.500246 2.487032 16 1 0 -2.371715 1.654685 1.712650 17 1 0 -1.173096 3.862445 1.801225 18 1 0 1.331867 3.858439 1.668961 19 1 0 2.506774 1.636422 1.486005 20 1 0 1.241109 -0.420281 1.924578 21 1 0 -0.992826 0.486413 3.562624 22 1 0 -1.053375 -0.449396 2.030267 23 1 0 1.268161 0.501054 3.482550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410844 0.000000 3 H 1.093355 2.233098 0.000000 4 H 2.231778 1.093327 2.685277 0.000000 5 C 1.487016 2.331434 2.249070 3.341521 0.000000 6 O 2.502969 3.540402 2.934069 4.527796 1.220545 7 C 2.330724 1.491257 3.346826 2.250656 2.279778 8 O 3.539859 2.506838 4.533267 2.936210 3.406364 9 O 2.359822 2.362221 3.345051 3.341761 1.410431 10 C 2.168489 2.931221 2.450427 3.673006 2.774817 11 C 2.610362 3.002916 2.620770 3.341636 3.729972 12 C 2.953350 2.643777 3.229851 2.690525 4.152060 13 C 2.907934 2.167407 3.603685 2.432734 3.769621 14 C 3.196822 2.824279 4.064266 3.513317 3.501872 15 C 2.842948 3.181572 3.546855 4.068878 2.924510 16 H 2.571090 3.682405 2.561233 4.456640 2.888611 17 H 3.244649 3.799606 2.872708 3.975740 4.433387 18 H 3.727688 3.276675 3.819158 2.947490 5.055977 19 H 3.642143 2.539861 4.362146 2.477052 4.463606 20 H 3.400908 2.839108 4.423050 3.598946 3.362247 21 H 3.894901 4.273915 4.471326 5.101024 3.938032 22 H 2.914155 3.384458 3.717318 4.417692 2.410278 23 H 4.281765 3.880295 5.082097 4.441665 4.585187 6 7 8 9 10 6 O 0.000000 7 C 3.406014 0.000000 8 O 4.435644 1.220651 0.000000 9 O 2.233767 1.408678 2.232365 0.000000 10 C 3.302553 3.739581 4.813309 3.642605 0.000000 11 C 4.454570 4.181947 5.179808 4.496536 1.395014 12 C 5.124473 3.802110 4.568753 4.526174 2.396441 13 C 4.839620 2.852745 3.411812 3.719361 2.713989 14 C 4.363271 2.936213 3.464224 3.341160 2.515214 15 C 3.457316 3.439629 4.287183 3.281178 1.489114 16 H 3.013253 4.424130 5.563936 4.025981 1.102437 17 H 5.030003 5.098951 6.137552 5.370831 2.172810 18 H 6.062554 4.526307 5.186823 5.408913 3.395996 19 H 5.608087 2.985775 3.171736 4.131434 3.802095 20 H 4.237116 2.369268 2.631132 2.762910 3.288784 21 H 4.267063 4.526347 5.288062 4.315226 2.118080 22 H 2.709992 3.250782 4.079887 2.666993 2.161691 23 H 5.361882 3.963256 4.297940 4.383443 3.253264 11 12 13 14 15 11 C 0.000000 12 C 1.396879 0.000000 13 C 2.393178 1.393573 0.000000 14 C 2.880763 2.490413 1.489644 0.000000 15 C 2.494386 2.893535 2.522405 1.520402 0.000000 16 H 2.171736 3.398218 3.805531 3.505207 2.206186 17 H 1.099679 2.171214 3.395018 3.974299 3.469791 18 H 2.170671 1.099437 2.173181 3.469549 3.988552 19 H 3.396451 2.173311 1.101739 2.209621 3.508898 20 H 3.819971 3.371043 2.126480 1.124279 2.184608 21 H 2.982721 3.481843 3.269809 2.170481 1.126416 22 H 3.400227 3.840602 3.293327 2.177659 1.125311 23 H 3.458296 2.977640 2.123506 1.125108 2.168722 16 17 18 19 20 16 H 0.000000 17 H 2.513710 0.000000 18 H 4.309868 2.508456 0.000000 19 H 4.883785 4.312307 2.520167 0.000000 20 H 4.171677 4.917859 4.287309 2.454441 0.000000 21 H 2.586232 3.812167 4.512285 4.228719 2.914747 22 H 2.503209 4.319580 4.937344 4.161913 2.297101 23 H 4.208575 4.481690 3.816438 2.609485 1.810211 21 22 23 21 H 0.000000 22 H 1.796530 0.000000 23 H 2.262452 2.898622 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 -0.276470 0.698626 -1.108063 2 6 0 -0.296043 -0.712083 -1.108522 3 1 0 0.089016 1.332088 -1.920819 4 1 0 0.032679 -1.352578 -1.931365 5 6 0 -1.398762 1.151245 -0.243879 6 8 0 -1.844630 2.236648 0.092025 7 6 0 -1.433591 -1.128261 -0.238679 8 8 0 -1.917004 -2.198405 0.094626 9 8 0 -2.055749 0.021384 0.286306 10 6 0 1.334912 1.348995 0.189169 11 6 0 2.288594 0.738387 -0.625516 12 6 0 2.312840 -0.657058 -0.683950 13 6 0 1.390813 -1.362491 0.086944 14 6 0 0.975871 -0.820094 1.410827 15 6 0 0.930136 0.698614 1.466127 16 1 0 1.161831 2.435941 0.126250 17 1 0 2.898159 1.334724 -1.319856 18 1 0 2.932066 -1.170945 -1.433110 19 1 0 1.241244 -2.443471 -0.064520 20 1 0 -0.029632 -1.253701 1.665683 21 1 0 1.634201 1.062884 2.266386 22 1 0 -0.095189 1.039598 1.780392 23 1 0 1.704883 -1.196833 2.180552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191892 0.8873246 0.6796535 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 425.3262005414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.912966 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 47.119263 Diff=-0.182D+03 RMSDP= 0.445D-01. It= 3 PL= 0.578D-01 DiagD=T ESCF= 8.011589 Diff=-0.391D+02 RMSDP= 0.258D-01. It= 4 PL= 0.342D-01 DiagD=F ESCF= -3.367051 Diff=-0.114D+02 RMSDP= 0.582D-02. It= 5 PL= 0.125D-01 DiagD=F ESCF= -1.191920 Diff= 0.218D+01 RMSDP= 0.245D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.308537 Diff=-0.117D+00 RMSDP= 0.329D-02. It= 7 PL= 0.377D-02 DiagD=F ESCF= -1.441250 Diff=-0.133D+00 RMSDP= 0.285D-03. It= 8 PL= 0.147D-02 DiagD=F ESCF= -1.361433 Diff= 0.798D-01 RMSDP= 0.181D-03. It= 9 PL= 0.884D-03 DiagD=F ESCF= -1.362032 Diff=-0.599D-03 RMSDP= 0.237D-03. It= 10 PL= 0.204D-03 DiagD=F ESCF= -1.362700 Diff=-0.668D-03 RMSDP= 0.347D-04. It= 11 PL= 0.939D-04 DiagD=F ESCF= -1.362345 Diff= 0.355D-03 RMSDP= 0.213D-04. It= 12 PL= 0.696D-04 DiagD=F ESCF= -1.362353 Diff=-0.758D-05 RMSDP= 0.346D-04. It= 13 PL= 0.184D-04 DiagD=F ESCF= -1.362366 Diff=-0.130D-04 RMSDP= 0.609D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.362360 Diff= 0.625D-05 RMSDP= 0.405D-05. It= 15 PL= 0.730D-05 DiagD=F ESCF= -1.362360 Diff=-0.252D-06 RMSDP= 0.790D-05. It= 16 PL= 0.222D-05 DiagD=F ESCF= -1.362361 Diff=-0.623D-06 RMSDP= 0.118D-05. It= 17 PL= 0.221D-05 DiagD=F ESCF= -1.362360 Diff= 0.331D-06 RMSDP= 0.740D-06. It= 18 PL= 0.140D-05 DiagD=F ESCF= -1.362360 Diff=-0.855D-08 RMSDP= 0.139D-05. It= 19 PL= 0.368D-06 DiagD=F ESCF= -1.362360 Diff=-0.195D-07 RMSDP= 0.239D-06. 4-point extrapolation. It= 20 PL= 0.449D-06 DiagD=F ESCF= -1.362360 Diff= 0.951D-08 RMSDP= 0.155D-06. It= 21 PL= 0.352D-06 DiagD=F ESCF= -1.362360 Diff= 0.724D-09 RMSDP= 0.632D-06. It= 22 PL= 0.197D-06 DiagD=F ESCF= -1.362360 Diff=-0.467D-08 RMSDP= 0.458D-07. Energy= -0.050066795821 NIter= 23. Dipole moment= 2.070373 -0.011973 -0.702691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747096 -0.001138714 -0.000649653 2 6 0.000158504 -0.000769447 -0.000048016 3 1 0.000094238 -0.000414916 0.000772645 4 1 0.000127583 -0.000379731 0.000964515 5 6 0.000253754 -0.000800733 0.000131858 6 8 -0.000164405 -0.000006836 -0.000225222 7 6 0.000107553 0.001991627 0.000250378 8 8 -0.000033996 0.000457772 0.000111752 9 8 -0.000689815 0.000099985 -0.001022579 10 6 0.000380115 0.000773900 -0.000989082 11 6 0.000963006 0.000968270 0.000837624 12 6 -0.001017754 0.001690628 0.000427091 13 6 -0.000925920 0.000688288 -0.001455445 14 6 0.002721200 -0.000589195 -0.002417110 15 6 -0.000151190 -0.000978229 0.000524872 16 1 0.000113949 -0.000219913 -0.000451569 17 1 0.000060703 -0.000072273 -0.000363976 18 1 0.000013460 0.000009514 0.000049053 19 1 0.000394920 0.000128203 0.001100961 20 1 -0.001125699 -0.002559059 0.002935138 21 1 0.000203169 0.000392594 0.000078119 22 1 -0.000079585 0.001011758 -0.000340857 23 1 0.000343307 -0.000283493 -0.000220497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935138 RMS 0.000935134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004835665 RMS 0.001033280 Search for a saddle point. Step number 31 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 Eigenvalues --- -0.08842 0.00216 0.00521 0.01323 0.01355 Eigenvalues --- 0.01623 0.02022 0.02195 0.02416 0.02841 Eigenvalues --- 0.03004 0.03340 0.03680 0.04384 0.04619 Eigenvalues --- 0.05594 0.06227 0.06795 0.07452 0.07978 Eigenvalues --- 0.08196 0.09765 0.09883 0.10424 0.10780 Eigenvalues --- 0.11174 0.11391 0.11775 0.12227 0.14650 Eigenvalues --- 0.14765 0.16206 0.17469 0.20040 0.22375 Eigenvalues --- 0.24848 0.27074 0.29086 0.32395 0.33081 Eigenvalues --- 0.33168 0.33962 0.35214 0.35768 0.35982 Eigenvalues --- 0.36734 0.37043 0.37719 0.39288 0.42088 Eigenvalues --- 0.42783 0.44671 0.48172 0.49817 0.52355 Eigenvalues --- 0.62338 0.69798 0.75502 0.84705 1.09070 Eigenvalues --- 1.21411 1.27769 1.858471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16890 -0.00253 -0.00005 0.00856 -0.00355 R6 R7 R8 R9 R10 1 0.31525 0.30750 -0.00560 0.00685 0.07951 R11 R12 R13 R14 R15 1 -0.00219 -0.00270 -0.09835 -0.12907 -0.01445 R16 R17 R18 R19 R20 1 -0.00662 0.15330 0.00148 -0.12910 0.00094 R21 R22 R23 R24 R25 1 -0.03302 -0.00599 0.01628 0.02403 0.00353 R26 R27 A1 A2 A3 1 0.00579 -0.00474 0.05985 0.02494 0.02049 A4 A5 A6 A7 A8 1 0.04694 0.03894 0.03613 0.02196 -0.02883 A9 A10 A11 A12 A13 1 0.00645 0.02466 -0.03304 -0.04612 0.00836 A14 A15 A16 A17 A18 1 0.00062 0.06426 -0.00077 -0.02130 0.03798 A19 A20 A21 A22 A23 1 0.03833 0.05245 0.01173 -0.05472 0.05455 A24 A25 A26 A27 A28 1 -0.05774 0.01095 -0.01607 0.04116 0.03234 A29 A30 A31 A32 A33 1 0.05528 0.04491 -0.05228 -0.02440 -0.03496 A34 A35 A36 A37 A38 1 0.00902 0.05437 -0.03982 0.04346 -0.04409 A39 A40 A41 D1 D2 1 -0.01467 -0.00546 0.18699 -0.00880 -0.25050 D3 D4 D5 D6 D7 1 0.20551 -0.03619 -0.06092 0.01101 0.15357 D8 D9 D10 D11 D12 1 0.22550 0.04390 0.05012 -0.00072 -0.18632 D13 D14 D15 D16 D17 1 -0.18009 -0.23093 0.02090 0.07744 -0.04359 D18 D19 D20 D21 D22 1 -0.03875 -0.07075 -0.02528 -0.00002 0.00627 D23 D24 D25 D26 D27 1 -0.18584 -0.12557 -0.02411 0.03616 0.16774 D28 D29 D30 D31 D32 1 0.11877 0.11247 0.01227 -0.03670 -0.04300 D33 D34 D35 D36 D37 1 0.00832 0.06224 -0.05817 -0.00425 0.17219 D38 D39 D40 D41 D42 1 -0.00303 0.12472 -0.05051 -0.17693 -0.13753 D43 D44 D45 D46 D47 1 -0.13092 -0.00680 0.03260 0.03921 0.00805 D48 D49 D50 D51 D52 1 0.05399 0.09396 -0.07173 -0.02579 0.01418 D53 D54 D55 D56 D57 1 -0.04722 -0.00127 0.03869 -0.13147 -0.04732 D58 1 -0.09771 RFO step: Lambda0=5.092862136D-06 Lambda=-3.22922745D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02113083 RMS(Int)= 0.00025411 Iteration 2 RMS(Cart)= 0.00031436 RMS(Int)= 0.00009116 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66611 0.00209 0.00000 -0.00248 -0.00245 2.66365 R2 2.06614 -0.00020 0.00000 -0.00019 -0.00027 2.06587 R3 2.81005 -0.00066 0.00000 -0.00733 -0.00732 2.80273 R4 2.06609 -0.00049 0.00000 0.00264 0.00266 2.06874 R5 2.81807 -0.00112 0.00000 0.00007 0.00006 2.81813 R6 4.63064 -0.00086 0.00000 0.01617 0.01636 4.64700 R7 4.59720 -0.00013 0.00000 0.02874 0.02871 4.62591 R8 2.30650 0.00016 0.00000 0.00025 0.00025 2.30675 R9 2.66533 -0.00149 0.00000 0.00397 0.00397 2.66930 R10 4.55477 -0.00023 0.00000 -0.01292 -0.01308 4.54168 R11 2.30670 -0.00027 0.00000 -0.00004 -0.00004 2.30665 R12 2.66201 0.00096 0.00000 -0.00202 -0.00204 2.65997 R13 4.47727 0.00097 0.00000 0.00209 0.00210 4.47937 R14 2.63619 0.00056 0.00000 -0.00421 -0.00422 2.63198 R15 2.81402 0.00120 0.00000 0.00091 0.00102 2.81503 R16 2.08330 -0.00005 0.00000 -0.00028 -0.00028 2.08303 R17 2.63972 -0.00160 0.00000 0.00024 0.00022 2.63994 R18 2.07809 -0.00007 0.00000 -0.00006 -0.00006 2.07803 R19 2.63347 0.00121 0.00000 -0.00194 -0.00195 2.63152 R20 2.07763 0.00001 0.00000 -0.00032 -0.00032 2.07731 R21 2.81502 0.00178 0.00000 0.00093 0.00094 2.81595 R22 2.08198 0.00013 0.00000 0.00064 0.00064 2.08262 R23 2.87314 0.00009 0.00000 0.00212 0.00213 2.87527 R24 2.12458 0.00075 0.00000 -0.00523 -0.00523 2.11935 R25 2.12615 -0.00008 0.00000 -0.00110 -0.00110 2.12504 R26 2.12862 0.00001 0.00000 -0.00147 -0.00147 2.12715 R27 2.12653 -0.00075 0.00000 0.00281 0.00276 2.12929 A1 2.19409 -0.00027 0.00000 -0.01061 -0.01055 2.18354 A2 1.86928 0.00063 0.00000 -0.00155 -0.00160 1.86768 A3 2.10359 -0.00042 0.00000 0.01172 0.01171 2.11531 A4 2.19178 0.00017 0.00000 0.00471 0.00471 2.19649 A5 1.86444 -0.00063 0.00000 0.00541 0.00534 1.86979 A6 2.10000 0.00031 0.00000 -0.01425 -0.01417 2.08583 A7 2.35508 0.00034 0.00000 0.00463 0.00466 2.35974 A8 1.90306 -0.00078 0.00000 0.00016 0.00011 1.90317 A9 2.02502 0.00044 0.00000 -0.00480 -0.00478 2.02024 A10 2.35468 0.00147 0.00000 0.00196 0.00200 2.35668 A11 1.90342 -0.00047 0.00000 -0.00571 -0.00581 1.89761 A12 1.60240 -0.00074 0.00000 0.00278 0.00245 1.60485 A13 2.02508 -0.00101 0.00000 0.00378 0.00380 2.02888 A14 1.53957 -0.00089 0.00000 -0.00613 -0.00596 1.53361 A15 1.57617 0.00247 0.00000 -0.00337 -0.00323 1.57294 A16 1.88383 0.00126 0.00000 0.00272 0.00258 1.88642 A17 2.08915 0.00090 0.00000 0.00995 0.00983 2.09898 A18 2.10082 -0.00045 0.00000 -0.00387 -0.00397 2.09686 A19 2.02293 -0.00042 0.00000 0.00210 0.00205 2.02498 A20 2.06412 -0.00034 0.00000 0.00396 0.00390 2.06802 A21 2.10636 0.00019 0.00000 -0.00091 -0.00091 2.10544 A22 2.10098 0.00012 0.00000 -0.00152 -0.00151 2.09947 A23 2.06129 -0.00041 0.00000 -0.00282 -0.00286 2.05843 A24 2.10042 0.00023 0.00000 0.00241 0.00243 2.10285 A25 2.10944 0.00017 0.00000 0.00049 0.00052 2.10996 A26 2.08473 0.00137 0.00000 0.00487 0.00482 2.08955 A27 2.10649 -0.00063 0.00000 -0.00327 -0.00331 2.10318 A28 2.02819 -0.00093 0.00000 -0.00734 -0.00737 2.02082 A29 1.98713 -0.00145 0.00000 0.00104 0.00108 1.98821 A30 1.88615 0.00096 0.00000 0.01436 0.01425 1.90040 A31 1.88136 -0.00043 0.00000 -0.00883 -0.00887 1.87249 A32 1.92847 0.00146 0.00000 -0.01994 -0.01991 1.90856 A33 1.90613 0.00075 0.00000 0.00641 0.00645 1.91257 A34 1.87053 -0.00136 0.00000 0.00769 0.00780 1.87833 A35 1.97894 -0.00001 0.00000 -0.00229 -0.00243 1.97650 A36 1.87348 -0.00026 0.00000 0.00892 0.00899 1.88247 A37 1.93351 -0.00016 0.00000 -0.00202 -0.00201 1.93150 A38 1.90717 0.00019 0.00000 0.00424 0.00427 1.91144 A39 1.91797 0.00005 0.00000 -0.00631 -0.00632 1.91165 A40 1.84743 0.00021 0.00000 -0.00199 -0.00204 1.84539 A41 1.90429 0.00053 0.00000 0.00469 0.00404 1.90833 D1 -0.02403 -0.00011 0.00000 -0.02316 -0.02322 -0.04725 D2 -2.63963 0.00013 0.00000 -0.01085 -0.01096 -2.65059 D3 2.61366 -0.00032 0.00000 -0.01998 -0.02006 2.59361 D4 -0.00194 -0.00008 0.00000 -0.00767 -0.00780 -0.00974 D5 -3.12566 0.00021 0.00000 -0.01134 -0.01132 -3.13698 D6 0.02356 0.00006 0.00000 -0.00912 -0.00899 0.01457 D7 -0.45660 0.00004 0.00000 -0.01582 -0.01581 -0.47241 D8 2.69263 -0.00010 0.00000 -0.01360 -0.01349 2.67914 D9 3.11726 -0.00029 0.00000 0.03078 0.03089 -3.13503 D10 -0.02031 0.00009 0.00000 0.02211 0.02215 0.00184 D11 -1.60771 -0.00225 0.00000 0.02493 0.02495 -1.58277 D12 0.46841 -0.00004 0.00000 0.03588 0.03591 0.50432 D13 -2.66916 0.00034 0.00000 0.02720 0.02716 -2.64200 D14 2.02662 -0.00200 0.00000 0.03003 0.02996 2.05658 D15 -0.03628 -0.00002 0.00000 0.02288 0.02286 -0.01342 D16 3.11133 -0.00014 0.00000 0.02459 0.02464 3.13596 D17 0.03506 -0.00001 0.00000 -0.02784 -0.02776 0.00730 D18 -3.10336 0.00028 0.00000 -0.03468 -0.03465 -3.13802 D19 1.64115 0.00005 0.00000 -0.02617 -0.02637 1.61478 D20 0.15964 -0.00484 0.00000 -0.05689 -0.05696 0.10268 D21 2.51392 -0.00336 0.00000 -0.05505 -0.05507 2.45885 D22 -1.74413 -0.00444 0.00000 -0.05110 -0.05107 -1.79520 D23 0.60252 0.00011 0.00000 -0.02522 -0.02525 0.57728 D24 -2.70243 -0.00007 0.00000 -0.01479 -0.01480 -2.71723 D25 -2.94898 0.00008 0.00000 -0.00197 -0.00203 -2.95102 D26 0.02925 -0.00010 0.00000 0.00846 0.00842 0.03767 D27 -0.55961 -0.00047 0.00000 0.02242 0.02239 -0.53722 D28 1.54843 -0.00043 0.00000 0.03245 0.03247 1.58090 D29 -2.72550 -0.00041 0.00000 0.03407 0.03408 -2.69142 D30 2.97423 -0.00042 0.00000 0.00164 0.00157 2.97580 D31 -1.20092 -0.00037 0.00000 0.01167 0.01165 -1.18927 D32 0.80833 -0.00035 0.00000 0.01329 0.01326 0.82159 D33 -0.01165 0.00010 0.00000 0.01398 0.01396 0.00231 D34 2.96534 0.00006 0.00000 0.01456 0.01456 2.97989 D35 -2.99040 0.00028 0.00000 0.00353 0.00349 -2.98691 D36 -0.01342 0.00023 0.00000 0.00411 0.00409 -0.00933 D37 -0.59224 -0.00031 0.00000 0.00074 0.00073 -0.59151 D38 2.93953 0.00046 0.00000 0.01914 0.01915 2.95867 D39 2.71485 -0.00027 0.00000 -0.00003 -0.00005 2.71480 D40 -0.03657 0.00050 0.00000 0.01837 0.01836 -0.01821 D41 0.58401 -0.00024 0.00000 -0.00276 -0.00274 0.58127 D42 2.73348 0.00137 0.00000 -0.01706 -0.01710 2.71638 D43 -1.53342 0.00005 0.00000 -0.00527 -0.00530 -1.53871 D44 -2.93072 -0.00094 0.00000 -0.01962 -0.01959 -2.95031 D45 -0.78125 0.00066 0.00000 -0.03393 -0.03395 -0.81520 D46 1.23503 -0.00065 0.00000 -0.02214 -0.02214 1.21289 D47 -0.01876 0.00054 0.00000 -0.00792 -0.00787 -0.02663 D48 -2.10767 0.00075 0.00000 -0.02070 -0.02070 -2.12837 D49 2.15556 0.00036 0.00000 -0.01717 -0.01711 2.13845 D50 -2.14498 -0.00077 0.00000 -0.01241 -0.01227 -2.15725 D51 2.04929 -0.00056 0.00000 -0.02519 -0.02510 2.02420 D52 0.02934 -0.00096 0.00000 -0.02166 -0.02151 0.00783 D53 2.08483 -0.00043 0.00000 -0.01392 -0.01387 2.07096 D54 -0.00408 -0.00022 0.00000 -0.02670 -0.02670 -0.03078 D55 -2.02403 -0.00061 0.00000 -0.02316 -0.02312 -2.04714 D56 -0.79117 -0.00219 0.00000 0.03664 0.03673 -0.75444 D57 1.39353 -0.00239 0.00000 0.03460 0.03454 1.42807 D58 -2.81453 -0.00148 0.00000 0.03578 0.03575 -2.77878 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.083591 0.001800 NO RMS Displacement 0.021199 0.001200 NO Predicted change in Energy=-1.633748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716829 1.350624 -0.221568 2 6 0 0.690579 1.297233 -0.277886 3 1 0 -1.327204 2.198621 -0.543209 4 1 0 1.345825 2.073587 -0.685764 5 6 0 -1.209311 -0.042563 -0.348855 6 8 0 -2.307767 -0.574594 -0.368622 7 6 0 1.070132 -0.137222 -0.426957 8 8 0 2.123800 -0.746802 -0.517131 9 8 0 -0.103228 -0.914053 -0.459907 10 6 0 -1.277718 1.712717 1.866886 11 6 0 -0.601966 2.930507 1.880673 12 6 0 0.793274 2.919177 1.811545 13 6 0 1.432463 1.684723 1.729526 14 6 0 0.854103 0.505112 2.432756 15 6 0 -0.666198 0.507676 2.493769 16 1 0 -2.372287 1.688515 1.738915 17 1 0 -1.153609 3.878353 1.800056 18 1 0 1.352092 3.854765 1.667374 19 1 0 2.509014 1.626288 1.501073 20 1 0 1.203954 -0.429770 1.921490 21 1 0 -0.999505 0.470812 3.568296 22 1 0 -1.063850 -0.433177 2.018080 23 1 0 1.273175 0.499630 3.476261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409545 0.000000 3 H 1.093210 2.225835 0.000000 4 H 2.234434 1.094732 2.679746 0.000000 5 C 1.483143 2.325870 2.252683 3.334714 0.000000 6 O 2.501835 3.535824 2.946644 4.523514 1.220678 7 C 2.334331 1.491289 3.349163 2.242914 2.282744 8 O 3.543406 2.507876 4.537138 2.930576 3.410850 9 O 2.358405 2.356491 3.345713 3.328177 1.412531 10 C 2.192566 2.940554 2.459087 3.678209 2.827578 11 C 2.632232 2.999605 2.633787 3.333887 3.765476 12 C 2.978979 2.647068 3.249691 2.693862 4.177269 13 C 2.921959 2.174911 3.611810 2.447927 3.779173 14 C 3.198149 2.828741 4.059857 3.525205 3.506421 15 C 2.843622 3.185328 3.538285 4.075506 2.945887 16 H 2.588089 3.688052 2.561346 4.455525 2.950920 17 H 3.266060 3.792235 2.888342 3.960259 4.471521 18 H 3.757560 3.280641 3.848131 2.951253 5.080859 19 H 3.667362 2.565088 4.384429 2.517010 4.475851 20 H 3.384068 2.843123 4.403401 3.617278 3.335903 21 H 3.900903 4.281643 4.471821 5.115319 3.956216 22 H 2.884163 3.368056 3.681836 4.404677 2.403356 23 H 4.284653 3.881908 5.079830 4.450289 4.592192 6 7 8 9 10 6 O 0.000000 7 C 3.406597 0.000000 8 O 4.437398 1.220629 0.000000 9 O 2.232388 1.407597 2.234033 0.000000 10 C 3.360103 3.767809 4.827328 3.700447 0.000000 11 C 4.500536 4.187126 5.167385 4.528542 1.392782 12 C 5.155194 3.798567 4.542293 4.544982 2.397418 13 C 4.847273 2.846258 3.381971 3.729021 2.713803 14 C 4.360150 2.938915 3.446919 3.361251 2.514593 15 C 3.472657 3.458523 4.292240 3.326027 1.489652 16 H 3.093144 4.458090 5.588856 4.093507 1.102290 17 H 5.085664 5.101906 6.123955 5.401655 2.170218 18 H 6.095824 4.516822 5.151894 5.420785 3.397657 19 H 5.616140 2.982892 3.138963 4.137945 3.805342 20 H 4.194970 2.370379 2.625548 2.759404 3.279013 21 H 4.278288 4.540391 5.284726 4.352882 2.124742 22 H 2.695120 3.258785 4.084944 2.700825 2.161819 23 H 5.362856 3.960040 4.268997 4.403000 3.250957 11 12 13 14 15 11 C 0.000000 12 C 1.396997 0.000000 13 C 2.390339 1.392539 0.000000 14 C 2.882269 2.493454 1.490139 0.000000 15 C 2.500024 2.900141 2.524655 1.521527 0.000000 16 H 2.167182 3.397143 3.804763 3.505916 2.207923 17 H 1.099646 2.170370 3.391866 3.976175 3.475668 18 H 2.172116 1.099267 2.172419 3.471884 3.994925 19 H 3.394596 2.170649 1.102075 2.205403 3.509802 20 H 3.815032 3.375824 2.135449 1.121513 2.168819 21 H 3.009353 3.506382 3.281634 2.174049 1.125637 22 H 3.398027 3.837948 3.286387 2.175060 1.126772 23 H 3.459944 2.975868 2.116814 1.124524 2.174056 16 17 18 19 20 16 H 0.000000 17 H 2.506851 0.000000 18 H 4.309147 2.509322 0.000000 19 H 4.887488 4.309988 2.516393 0.000000 20 H 4.160524 4.912511 4.294620 2.471296 0.000000 21 H 2.591132 3.842103 4.538133 4.232995 2.894520 22 H 2.508290 4.317972 4.934189 4.156207 2.269863 23 H 4.209656 4.484943 3.812510 2.588055 1.812702 21 22 23 21 H 0.000000 22 H 1.795691 0.000000 23 H 2.274725 2.908283 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 0.293317 -0.709981 -1.101800 2 6 0 0.294879 0.699552 -1.107518 3 1 0 -0.074990 -1.341595 -1.914525 4 1 0 -0.030537 1.337701 -1.935351 5 6 0 1.424924 -1.141643 -0.245736 6 8 0 1.886462 -2.216598 0.102846 7 6 0 1.424521 1.141093 -0.239824 8 8 0 1.874769 2.220781 0.108727 9 8 0 2.078024 0.001571 0.265895 10 6 0 -1.361718 -1.360145 0.180969 11 6 0 -2.297766 -0.734379 -0.638834 12 6 0 -2.317585 0.661792 -0.682574 13 6 0 -1.393743 1.352196 0.097826 14 6 0 -0.978550 0.796183 1.416529 15 6 0 -0.940070 -0.724225 1.460375 16 1 0 -1.198049 -2.447525 0.104423 17 1 0 -2.906170 -1.320057 -1.343141 18 1 0 -2.933588 1.187756 -1.425736 19 1 0 -1.253597 2.437790 -0.030286 20 1 0 0.033827 1.201289 1.678781 21 1 0 -1.626042 -1.094510 2.272403 22 1 0 0.092721 -1.066590 1.753194 23 1 0 -1.706874 1.177059 2.184013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189623 0.8809020 0.6756230 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 424.7008769141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 228.815814 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.149D+00 DiagD=T ESCF= 46.986717 Diff=-0.182D+03 RMSDP= 0.443D-01. It= 3 PL= 0.562D-01 DiagD=T ESCF= 7.976957 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.343D-01 DiagD=F ESCF= -3.263045 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.125D-01 DiagD=F ESCF= -1.185951 Diff= 0.208D+01 RMSDP= 0.249D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.306974 Diff=-0.121D+00 RMSDP= 0.339D-02. It= 7 PL= 0.366D-02 DiagD=F ESCF= -1.447361 Diff=-0.140D+00 RMSDP= 0.300D-03. It= 8 PL= 0.139D-02 DiagD=F ESCF= -1.362755 Diff= 0.846D-01 RMSDP= 0.193D-03. It= 9 PL= 0.851D-03 DiagD=F ESCF= -1.363426 Diff=-0.671D-03 RMSDP= 0.260D-03. It= 10 PL= 0.194D-03 DiagD=F ESCF= -1.364211 Diff=-0.785D-03 RMSDP= 0.405D-04. It= 11 PL= 0.894D-04 DiagD=F ESCF= -1.363804 Diff= 0.407D-03 RMSDP= 0.253D-04. It= 12 PL= 0.671D-04 DiagD=F ESCF= -1.363815 Diff=-0.105D-04 RMSDP= 0.420D-04. It= 13 PL= 0.163D-04 DiagD=F ESCF= -1.363834 Diff=-0.189D-04 RMSDP= 0.761D-05. It= 14 PL= 0.143D-04 DiagD=F ESCF= -1.363825 Diff= 0.888D-05 RMSDP= 0.506D-05. It= 15 PL= 0.961D-05 DiagD=F ESCF= -1.363825 Diff=-0.391D-06 RMSDP= 0.104D-04. It= 16 PL= 0.193D-05 DiagD=F ESCF= -1.363826 Diff=-0.106D-05 RMSDP= 0.137D-05. It= 17 PL= 0.261D-05 DiagD=F ESCF= -1.363826 Diff= 0.596D-06 RMSDP= 0.828D-06. It= 18 PL= 0.164D-05 DiagD=F ESCF= -1.363826 Diff=-0.107D-07 RMSDP= 0.151D-05. It= 19 PL= 0.380D-06 DiagD=F ESCF= -1.363826 Diff=-0.235D-07 RMSDP= 0.270D-06. 4-point extrapolation. It= 20 PL= 0.505D-06 DiagD=F ESCF= -1.363826 Diff= 0.113D-07 RMSDP= 0.176D-06. It= 21 PL= 0.426D-06 DiagD=F ESCF= -1.363826 Diff= 0.713D-09 RMSDP= 0.102D-05. It= 22 PL= 0.427D-06 DiagD=F ESCF= -1.363826 Diff=-0.985D-08 RMSDP= 0.120D-06. It= 23 PL= 0.214D-06 DiagD=F ESCF= -1.363826 Diff= 0.848D-08 RMSDP= 0.115D-06. It= 24 PL= 0.166D-06 DiagD=F ESCF= -1.363826 Diff=-0.206D-09 RMSDP= 0.212D-06. It= 25 PL= 0.734D-07 DiagD=F ESCF= -1.363826 Diff=-0.416D-09 RMSDP= 0.354D-07. Energy= -0.050120649682 NIter= 26. Dipole moment= -2.058476 -0.009250 -0.720831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003425610 0.002028539 -0.002730931 2 6 0.000962561 0.000123625 -0.002964804 3 1 -0.000922675 -0.000926295 0.001526447 4 1 -0.000604876 0.000052592 0.002701211 5 6 -0.000574772 -0.003482467 0.001047743 6 8 0.000143326 0.000501679 -0.000510046 7 6 -0.001349896 0.001856894 0.000872744 8 8 -0.000419373 0.000522674 -0.000495657 9 8 -0.001337731 -0.000870641 -0.000250847 10 6 0.000079457 0.000983120 0.000439308 11 6 -0.002480248 -0.000548932 0.001607373 12 6 0.001482092 -0.001045842 -0.000552538 13 6 0.000335402 0.001694186 0.001241212 14 6 -0.000043783 0.001016748 -0.002322534 15 6 0.000013060 -0.000168939 -0.000821509 16 1 0.000126699 -0.000566740 -0.000354032 17 1 -0.000034745 0.000020883 -0.000604162 18 1 -0.000081528 0.000098950 -0.000217633 19 1 0.000020283 -0.000087526 -0.000223816 20 1 0.001399494 -0.003040367 0.002127941 21 1 0.000215439 0.001041913 0.000113582 22 1 -0.000351623 0.001678191 0.000170925 23 1 -0.000002173 -0.000882246 0.000200023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482467 RMS 0.001292333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002493748 RMS 0.000774837 Search for a saddle point. Step number 32 out of a maximum of 136 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 --- -0.08823 0.00247 0.00697 0.01354 0.01368 Eigenvalues --- 0.01629 0.02027 0.02202 0.02420 0.02878 Eigenvalues --- 0.03009 0.03334 0.03669 0.04382 0.04597 Eigenvalues --- 0.05591 0.06245 0.06787 0.07452 0.07992 Eigenvalues --- 0.08262 0.09722 0.09934 0.10465 0.10768 Eigenvalues --- 0.11206 0.11401 0.11772 0.12208 0.14757 Eigenvalues --- 0.14873 0.16261 0.17548 0.20064 0.22393 Eigenvalues --- 0.24906 0.27059 0.29113 0.32400 0.33089 Eigenvalues --- 0.33178 0.33979 0.35223 0.35760 0.35980 Eigenvalues --- 0.36740 0.37051 0.37746 0.39330 0.42111 Eigenvalues --- 0.42805 0.44684 0.48493 0.49820 0.52408 Eigenvalues --- 0.62394 0.69888 0.75518 0.84865 1.09178 Eigenvalues --- 1.21417 1.27775 1.875381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16933 -0.00258 -0.00245 0.00906 -0.00262 R6 R7 R8 R9 R10 1 0.32270 0.31638 -0.00549 0.00916 0.06577 R11 R12 R13 R14 R15 1 -0.00215 -0.00420 -0.09861 -0.13055 -0.01509 R16 R17 R18 R19 R20 1 -0.00671 0.15347 0.00153 -0.12911 0.00086 R21 R22 R23 R24 R25 1 -0.03259 -0.00573 0.01643 0.02234 0.00305 R26 R27 A1 A2 A3 1 0.00490 -0.00312 0.05614 0.02421 0.02517 A4 A5 A6 A7 A8 1 0.04896 0.04035 0.03125 0.02397 -0.02894 A9 A10 A11 A12 A13 1 0.00444 0.02525 -0.03505 -0.04454 0.00981 A14 A15 A16 A17 A18 1 -0.00418 0.06458 -0.00044 -0.01825 0.03557 A19 A20 A21 A22 A23 1 0.03771 0.05297 0.01151 -0.05504 0.05294 A24 A25 A26 A27 A28 1 -0.05669 0.01126 -0.01627 0.04068 0.03121 A29 A30 A31 A32 A33 1 0.05619 0.05127 -0.05456 -0.03461 -0.03142 A34 A35 A36 A37 A38 1 0.01163 0.05199 -0.03459 0.04243 -0.04054 A39 A40 A41 D1 D2 1 -0.01797 -0.00659 0.18672 -0.01970 -0.25458 D3 D4 D5 D6 D7 1 0.19450 -0.04039 -0.06694 0.00518 0.14786 D8 D9 D10 D11 D12 1 0.21998 0.06099 0.06265 0.01090 -0.16240 D13 D14 D15 D16 D17 1 -0.16073 -0.21249 0.03458 0.09083 -0.05911 D18 D19 D20 D21 D22 1 -0.05772 -0.08475 -0.05480 -0.02875 -0.02148 D23 D24 D25 D26 D27 1 -0.19749 -0.13236 -0.02568 0.03945 0.18035 D28 D29 D30 D31 D32 1 0.13820 0.13331 0.01513 -0.02701 -0.03191 D33 D34 D35 D36 D37 1 0.01545 0.06795 -0.05543 -0.00293 0.17113 D38 D39 D40 D41 D42 1 0.00835 0.12507 -0.03771 -0.17424 -0.14240 D43 D44 D45 D46 D47 1 -0.13147 -0.01605 0.01579 0.02672 0.00007 D48 D49 D50 D51 D52 1 0.03831 0.07913 -0.07948 -0.04124 -0.00042 D53 D54 D55 D56 D57 1 -0.05491 -0.01667 0.02415 -0.10553 -0.02394 D58 1 -0.07415 RFO step: Lambda0=4.470007780D-05 Lambda=-2.48032145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821450 RMS(Int)= 0.00004323 Iteration 2 RMS(Cart)= 0.00005476 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66365 -0.00080 0.00000 0.00073 0.00073 2.66438 R2 2.06587 -0.00063 0.00000 -0.00013 -0.00012 2.06574 R3 2.80273 0.00202 0.00000 0.00618 0.00618 2.80891 R4 2.06874 -0.00112 0.00000 -0.00191 -0.00191 2.06683 R5 2.81813 -0.00064 0.00000 -0.00132 -0.00132 2.81681 R6 4.64700 -0.00004 0.00000 -0.01382 -0.01383 4.63317 R7 4.62591 -0.00047 0.00000 -0.00878 -0.00877 4.61714 R8 2.30675 -0.00034 0.00000 -0.00025 -0.00025 2.30649 R9 2.66930 -0.00188 0.00000 -0.00233 -0.00233 2.66697 R10 4.54168 -0.00007 0.00000 0.01575 0.01575 4.55744 R11 2.30665 -0.00059 0.00000 -0.00042 -0.00042 2.30624 R12 2.65997 0.00127 0.00000 0.00205 0.00205 2.66202 R13 4.47937 0.00139 0.00000 0.00176 0.00176 4.48112 R14 2.63198 -0.00145 0.00000 0.00048 0.00047 2.63245 R15 2.81503 -0.00067 0.00000 -0.00151 -0.00152 2.81351 R16 2.08303 -0.00007 0.00000 -0.00002 -0.00002 2.08300 R17 2.63994 0.00162 0.00000 0.00066 0.00066 2.64060 R18 2.07803 0.00008 0.00000 -0.00020 -0.00020 2.07783 R19 2.63152 -0.00021 0.00000 0.00188 0.00189 2.63341 R20 2.07731 0.00007 0.00000 0.00037 0.00037 2.07768 R21 2.81595 0.00056 0.00000 0.00078 0.00080 2.81675 R22 2.08262 0.00007 0.00000 0.00022 0.00022 2.08284 R23 2.87527 0.00084 0.00000 0.00083 0.00083 2.87610 R24 2.11935 0.00249 0.00000 0.00460 0.00460 2.12395 R25 2.12504 0.00019 0.00000 0.00022 0.00022 2.12527 R26 2.12715 0.00001 0.00000 0.00047 0.00047 2.12762 R27 2.12929 -0.00137 0.00000 -0.00350 -0.00350 2.12579 A1 2.18354 0.00076 0.00000 0.01037 0.01038 2.19392 A2 1.86768 0.00105 0.00000 0.00111 0.00111 1.86879 A3 2.11531 -0.00129 0.00000 -0.01012 -0.01013 2.10517 A4 2.19649 0.00001 0.00000 -0.00662 -0.00662 2.18987 A5 1.86979 -0.00135 0.00000 -0.00279 -0.00279 1.86700 A6 2.08583 0.00161 0.00000 0.01038 0.01039 2.09622 A7 2.35974 -0.00012 0.00000 -0.00308 -0.00308 2.35666 A8 1.90317 -0.00053 0.00000 -0.00068 -0.00068 1.90248 A9 2.02024 0.00065 0.00000 0.00379 0.00379 2.02403 A10 2.35668 -0.00025 0.00000 -0.00264 -0.00265 2.35403 A11 1.89761 0.00127 0.00000 0.00384 0.00384 1.90145 A12 1.60485 -0.00022 0.00000 0.00394 0.00395 1.60880 A13 2.02888 -0.00102 0.00000 -0.00118 -0.00118 2.02770 A14 1.53361 -0.00003 0.00000 0.00257 0.00258 1.53619 A15 1.57294 0.00062 0.00000 -0.00607 -0.00607 1.56686 A16 1.88642 -0.00045 0.00000 -0.00142 -0.00142 1.88500 A17 2.09898 -0.00011 0.00000 -0.00483 -0.00487 2.09411 A18 2.09686 0.00034 0.00000 0.00363 0.00362 2.10047 A19 2.02498 -0.00019 0.00000 -0.00147 -0.00145 2.02353 A20 2.06802 -0.00047 0.00000 -0.00435 -0.00439 2.06364 A21 2.10544 0.00017 0.00000 0.00203 0.00201 2.10745 A22 2.09947 0.00026 0.00000 0.00059 0.00058 2.10005 A23 2.05843 0.00056 0.00000 0.00244 0.00243 2.06086 A24 2.10285 -0.00037 0.00000 -0.00183 -0.00183 2.10102 A25 2.10996 -0.00017 0.00000 -0.00117 -0.00117 2.10879 A26 2.08955 0.00029 0.00000 -0.00083 -0.00085 2.08870 A27 2.10318 -0.00012 0.00000 -0.00137 -0.00137 2.10182 A28 2.02082 -0.00005 0.00000 0.00195 0.00195 2.02278 A29 1.98821 -0.00141 0.00000 -0.00448 -0.00450 1.98372 A30 1.90040 0.00047 0.00000 -0.00001 0.00000 1.90040 A31 1.87249 0.00039 0.00000 0.00471 0.00471 1.87720 A32 1.90856 0.00169 0.00000 0.00561 0.00562 1.91418 A33 1.91257 0.00002 0.00000 -0.00236 -0.00234 1.91023 A34 1.87833 -0.00120 0.00000 -0.00356 -0.00356 1.87477 A35 1.97650 0.00151 0.00000 0.00338 0.00334 1.97984 A36 1.88247 -0.00084 0.00000 -0.00336 -0.00335 1.87912 A37 1.93150 -0.00110 0.00000 -0.00494 -0.00493 1.92657 A38 1.91144 -0.00028 0.00000 -0.00207 -0.00205 1.90939 A39 1.91165 0.00015 0.00000 0.00323 0.00324 1.91489 A40 1.84539 0.00048 0.00000 0.00368 0.00366 1.84905 A41 1.90833 -0.00020 0.00000 -0.00527 -0.00526 1.90307 D1 -0.04725 0.00033 0.00000 0.01030 0.01028 -0.03696 D2 -2.65059 -0.00063 0.00000 0.00491 0.00489 -2.64570 D3 2.59361 0.00098 0.00000 0.00941 0.00941 2.60302 D4 -0.00974 0.00002 0.00000 0.00402 0.00402 -0.00572 D5 -3.13698 -0.00012 0.00000 0.00001 0.00001 -3.13697 D6 0.01457 -0.00013 0.00000 -0.00422 -0.00422 0.01035 D7 -0.47241 0.00118 0.00000 0.00611 0.00609 -0.46632 D8 2.67914 0.00116 0.00000 0.00188 0.00186 2.68100 D9 -3.13503 -0.00024 0.00000 -0.00515 -0.00515 -3.14017 D10 0.00184 0.00011 0.00000 -0.00253 -0.00254 -0.00070 D11 -1.58277 -0.00051 0.00000 0.00240 0.00238 -1.58038 D12 0.50432 -0.00063 0.00000 -0.00427 -0.00427 0.50005 D13 -2.64200 -0.00027 0.00000 -0.00165 -0.00166 -2.64366 D14 2.05658 -0.00090 0.00000 0.00328 0.00326 2.05984 D15 -0.01342 0.00022 0.00000 0.00265 0.00265 -0.01077 D16 3.13596 0.00021 0.00000 -0.00062 -0.00064 3.13532 D17 0.00730 -0.00019 0.00000 -0.00011 -0.00011 0.00719 D18 -3.13802 0.00009 0.00000 0.00194 0.00194 -3.13608 D19 1.61478 -0.00020 0.00000 0.00204 0.00204 1.61682 D20 0.10268 -0.00099 0.00000 0.00319 0.00318 0.10587 D21 2.45885 -0.00124 0.00000 0.00050 0.00051 2.45936 D22 -1.79520 -0.00228 0.00000 -0.00048 -0.00047 -1.79568 D23 0.57728 -0.00023 0.00000 0.01474 0.01470 0.59198 D24 -2.71723 -0.00052 0.00000 0.00198 0.00196 -2.71527 D25 -2.95102 -0.00016 0.00000 0.00648 0.00644 -2.94457 D26 0.03767 -0.00044 0.00000 -0.00627 -0.00630 0.03137 D27 -0.53722 -0.00017 0.00000 -0.01901 -0.01902 -0.55624 D28 1.58090 -0.00016 0.00000 -0.02182 -0.02182 1.55908 D29 -2.69142 -0.00064 0.00000 -0.02197 -0.02196 -2.71338 D30 2.97580 -0.00036 0.00000 -0.01221 -0.01224 2.96355 D31 -1.18927 -0.00034 0.00000 -0.01502 -0.01504 -1.20432 D32 0.82159 -0.00083 0.00000 -0.01517 -0.01518 0.80641 D33 0.00231 -0.00028 0.00000 -0.00495 -0.00497 -0.00265 D34 2.97989 -0.00016 0.00000 -0.00890 -0.00889 2.97100 D35 -2.98691 0.00001 0.00000 0.00762 0.00759 -2.97932 D36 -0.00933 0.00013 0.00000 0.00368 0.00367 -0.00566 D37 -0.59151 0.00043 0.00000 -0.00239 -0.00238 -0.59388 D38 2.95867 0.00008 0.00000 -0.00212 -0.00210 2.95657 D39 2.71480 0.00033 0.00000 0.00163 0.00163 2.71642 D40 -0.01821 -0.00002 0.00000 0.00190 0.00190 -0.01631 D41 0.58127 -0.00086 0.00000 -0.00275 -0.00273 0.57854 D42 2.71638 0.00071 0.00000 0.00142 0.00143 2.71781 D43 -1.53871 -0.00025 0.00000 -0.00025 -0.00024 -1.53895 D44 -2.95031 -0.00054 0.00000 -0.00372 -0.00372 -2.95403 D45 -0.81520 0.00102 0.00000 0.00044 0.00045 -0.81475 D46 1.21289 0.00006 0.00000 -0.00123 -0.00122 1.21167 D47 -0.02663 0.00042 0.00000 0.01151 0.01150 -0.01513 D48 -2.12837 0.00069 0.00000 0.01502 0.01501 -2.11336 D49 2.13845 0.00019 0.00000 0.00995 0.00994 2.14839 D50 -2.15725 -0.00047 0.00000 0.01045 0.01045 -2.14679 D51 2.02420 -0.00019 0.00000 0.01396 0.01396 2.03816 D52 0.00783 -0.00070 0.00000 0.00889 0.00889 0.01672 D53 2.07096 -0.00002 0.00000 0.01285 0.01285 2.08381 D54 -0.03078 0.00026 0.00000 0.01635 0.01636 -0.01442 D55 -2.04714 -0.00025 0.00000 0.01129 0.01129 -2.03586 D56 -0.75444 -0.00072 0.00000 0.00501 0.00502 -0.74942 D57 1.42807 -0.00104 0.00000 0.00313 0.00313 1.43120 D58 -2.77878 -0.00077 0.00000 0.00138 0.00138 -2.77740 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.035316 0.001800 NO RMS Displacement 0.008204 0.001200 NO Predicted change in Energy=-1.022581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708547 1.357460 -0.219844 2 6 0 0.699128 1.302244 -0.277334 3 1 0 -1.327623 2.199046 -0.541469 4 1 0 1.348921 2.083389 -0.682061 5 6 0 -1.205394 -0.038105 -0.342190 6 8 0 -2.306566 -0.564295 -0.358625 7 6 0 1.072478 -0.132992 -0.427576 8 8 0 2.124847 -0.743507 -0.523414 9 8 0 -0.101898 -0.910397 -0.456933 10 6 0 -1.279060 1.707197 1.859967 11 6 0 -0.606388 2.926881 1.880366 12 6 0 0.789112 2.913512 1.809795 13 6 0 1.429841 1.678838 1.726139 14 6 0 0.853770 0.499192 2.432079 15 6 0 -0.666765 0.509045 2.497296 16 1 0 -2.372841 1.676573 1.726838 17 1 0 -1.157564 3.874359 1.793885 18 1 0 1.347358 3.849097 1.661944 19 1 0 2.505993 1.623006 1.494601 20 1 0 1.204507 -0.438010 1.920325 21 1 0 -0.995036 0.489500 3.574086 22 1 0 -1.072601 -0.431993 2.033409 23 1 0 1.273270 0.490121 3.475515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409930 0.000000 3 H 1.093144 2.231981 0.000000 4 H 2.230201 1.093720 2.682729 0.000000 5 C 1.486413 2.329795 2.249332 3.337780 0.000000 6 O 2.503211 3.539035 2.937314 4.525200 1.220544 7 C 2.331663 1.490592 3.348411 2.248006 2.281446 8 O 3.540387 2.505659 4.536352 2.935740 3.408950 9 O 2.359536 2.360017 3.343379 3.334414 1.411299 10 C 2.184815 2.940284 2.451768 3.675556 2.810872 11 C 2.623815 2.999915 2.629679 3.331778 3.753626 12 C 2.963734 2.638255 3.243374 2.685487 4.161867 13 C 2.909096 2.165564 3.607807 2.443284 3.764351 14 C 3.195334 2.830146 4.060785 3.528842 3.496486 15 C 2.846823 3.192710 3.539340 4.080425 2.941458 16 H 2.580945 3.686979 2.551603 4.451944 2.929834 17 H 3.254459 3.788539 2.879145 3.952259 4.457855 18 H 3.738466 3.266108 3.838388 2.934636 5.063935 19 H 3.652822 2.550962 4.378815 2.507714 4.461781 20 H 3.385825 2.848437 4.407514 3.626393 3.329643 21 H 3.902478 4.285344 4.468887 5.113649 3.957251 22 H 2.900315 3.389120 3.690176 4.423200 2.411691 23 H 4.282004 3.882404 5.081460 4.453051 4.582322 6 7 8 9 10 6 O 0.000000 7 C 3.407157 0.000000 8 O 4.438096 1.220407 0.000000 9 O 2.233834 1.408680 2.233980 0.000000 10 C 3.337303 3.761499 4.824214 3.688568 0.000000 11 C 4.482410 4.184258 5.168129 4.521303 1.393031 12 C 5.136187 3.790424 4.538925 4.533679 2.394797 13 C 4.831006 2.837063 3.378059 3.717011 2.712353 14 C 4.348190 2.936855 3.448895 3.353600 2.517053 15 C 3.463710 3.462955 4.299614 3.325862 1.488845 16 H 3.061868 4.448173 5.581184 4.076573 1.102278 17 H 5.065091 5.095767 6.121175 5.392078 2.171571 18 H 6.075515 4.505407 5.145124 5.407659 3.394852 19 H 5.601737 2.972080 3.133376 4.126465 3.803578 20 H 4.187744 2.371309 2.629109 2.753398 3.282326 21 H 4.277476 4.547022 5.295610 4.359647 2.121711 22 H 2.694809 3.278294 4.105857 2.715315 2.156117 23 H 5.350482 3.957614 4.270651 4.395076 3.256633 11 12 13 14 15 11 C 0.000000 12 C 1.397347 0.000000 13 C 2.393245 1.393539 0.000000 14 C 2.886195 2.494065 1.490562 0.000000 15 C 2.496033 2.893735 2.521677 1.521965 0.000000 16 H 2.169608 3.396299 3.802682 3.506367 2.206223 17 H 1.099540 2.170951 3.394048 3.980516 3.472896 18 H 2.171477 1.099462 2.172774 3.472550 3.988791 19 H 3.396442 2.170814 1.102194 2.207185 3.508946 20 H 3.821444 3.378975 2.137646 1.123947 2.175194 21 H 2.993419 3.488802 3.272531 2.173099 1.125886 22 H 3.394527 3.835151 3.288197 2.176453 1.124921 23 H 3.466325 2.980244 2.120820 1.124643 2.172789 16 17 18 19 20 16 H 0.000000 17 H 2.512301 0.000000 18 H 4.308590 2.508521 0.000000 19 H 4.884652 4.310431 2.515139 0.000000 20 H 4.160086 4.918526 4.297262 2.474448 0.000000 21 H 2.592260 3.827897 4.519954 4.226854 2.903996 22 H 2.496128 4.313845 4.931726 4.161691 2.279923 23 H 4.214222 4.493317 3.818016 2.593656 1.812395 21 22 23 21 H 0.000000 22 H 1.796900 0.000000 23 H 2.270448 2.903977 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 -0.283243 0.702353 -1.106250 2 6 0 -0.298514 -0.707493 -1.108053 3 1 0 0.084265 1.337376 -1.916589 4 1 0 0.026121 -1.344655 -1.935616 5 6 0 -1.408878 1.149881 -0.244804 6 8 0 -1.854762 2.232468 0.100041 7 6 0 -1.432429 -1.131434 -0.238354 8 8 0 -1.895747 -2.205428 0.109883 9 8 0 -2.073998 0.015792 0.268245 10 6 0 1.363156 1.351022 0.175161 11 6 0 2.298862 0.718892 -0.640561 12 6 0 2.304696 -0.677872 -0.680493 13 6 0 1.374878 -1.360308 0.101600 14 6 0 0.967666 -0.799815 1.421372 15 6 0 0.949909 0.721568 1.459558 16 1 0 1.200174 2.438355 0.096684 17 1 0 2.907029 1.297121 -1.351034 18 1 0 2.912991 -1.210281 -1.425702 19 1 0 1.225454 -2.444648 -0.027674 20 1 0 -0.049700 -1.196904 1.686972 21 1 0 1.654233 1.083824 2.259756 22 1 0 -0.072173 1.081693 1.761393 23 1 0 1.691043 -1.185296 2.191406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180569 0.8844733 0.6779992 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 424.9860335021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 228.903184 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.150D+00 DiagD=T ESCF= 47.033115 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.544D-01 DiagD=T ESCF= 7.964557 Diff=-0.391D+02 RMSDP= 0.255D-01. It= 4 PL= 0.343D-01 DiagD=F ESCF= -3.225590 Diff=-0.112D+02 RMSDP= 0.584D-02. It= 5 PL= 0.126D-01 DiagD=F ESCF= -1.190128 Diff= 0.204D+01 RMSDP= 0.249D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.311425 Diff=-0.121D+00 RMSDP= 0.335D-02. It= 7 PL= 0.376D-02 DiagD=F ESCF= -1.449570 Diff=-0.138D+00 RMSDP= 0.289D-03. It= 8 PL= 0.144D-02 DiagD=F ESCF= -1.366150 Diff= 0.834D-01 RMSDP= 0.184D-03. It= 9 PL= 0.877D-03 DiagD=F ESCF= -1.366770 Diff=-0.619D-03 RMSDP= 0.239D-03. It= 10 PL= 0.199D-03 DiagD=F ESCF= -1.367449 Diff=-0.679D-03 RMSDP= 0.350D-04. It= 11 PL= 0.928D-04 DiagD=F ESCF= -1.367088 Diff= 0.361D-03 RMSDP= 0.215D-04. It= 12 PL= 0.694D-04 DiagD=F ESCF= -1.367096 Diff=-0.772D-05 RMSDP= 0.349D-04. It= 13 PL= 0.176D-04 DiagD=F ESCF= -1.367109 Diff=-0.132D-04 RMSDP= 0.612D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.367103 Diff= 0.634D-05 RMSDP= 0.408D-05. It= 15 PL= 0.752D-05 DiagD=F ESCF= -1.367103 Diff=-0.255D-06 RMSDP= 0.803D-05. It= 16 PL= 0.173D-05 DiagD=F ESCF= -1.367104 Diff=-0.640D-06 RMSDP= 0.116D-05. It= 17 PL= 0.217D-05 DiagD=F ESCF= -1.367103 Diff= 0.344D-06 RMSDP= 0.728D-06. It= 18 PL= 0.139D-05 DiagD=F ESCF= -1.367103 Diff=-0.833D-08 RMSDP= 0.136D-05. It= 19 PL= 0.324D-06 DiagD=F ESCF= -1.367103 Diff=-0.189D-07 RMSDP= 0.233D-06. 4-point extrapolation. It= 20 PL= 0.433D-06 DiagD=F ESCF= -1.367103 Diff= 0.932D-08 RMSDP= 0.151D-06. It= 21 PL= 0.349D-06 DiagD=F ESCF= -1.367103 Diff= 0.620D-09 RMSDP= 0.696D-06. It= 22 PL= 0.252D-06 DiagD=F ESCF= -1.367103 Diff=-0.514D-08 RMSDP= 0.617D-07. Energy= -0.050241101096 NIter= 23. Dipole moment= 2.059301 -0.010916 -0.713613 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412039 -0.000634036 -0.001402394 2 6 -0.000242040 -0.000115289 -0.001204615 3 1 -0.000080189 -0.000471958 0.001022768 4 1 0.000263439 -0.000169677 0.001842148 5 6 0.000487900 -0.000976664 0.000283214 6 8 0.000048634 0.000128725 -0.000344014 7 6 -0.000897927 0.001536058 0.000106733 8 8 0.000056443 0.000043861 -0.000385212 9 8 -0.000633370 -0.000153159 0.000066105 10 6 -0.000168574 0.000679392 -0.000224364 11 6 0.000197851 0.000475654 0.000526922 12 6 0.000025352 0.000340514 0.000101619 13 6 0.000312964 0.001095313 0.000490526 14 6 0.000127571 0.000483549 -0.002909723 15 6 0.000406044 -0.000675673 -0.000164703 16 1 0.000049256 -0.000293786 -0.000310846 17 1 -0.000033060 0.000018732 -0.000216438 18 1 -0.000032014 0.000003751 0.000045866 19 1 0.000074852 -0.000138182 0.000152936 20 1 0.000417844 -0.001711217 0.002595566 21 1 0.000187541 0.000690107 0.000071677 22 1 -0.000298730 0.000428004 -0.000082729 23 1 0.000142252 -0.000584019 -0.000061042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909723 RMS 0.000736193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003233155 RMS 0.000723399 Search for a saddle point. Step number 33 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 Eigenvalues --- -0.08389 -0.00024 0.00833 0.01325 0.01364 Eigenvalues --- 0.01613 0.02029 0.02196 0.02384 0.02948 Eigenvalues --- 0.03000 0.03214 0.03613 0.04307 0.04495 Eigenvalues --- 0.05559 0.06209 0.06746 0.07440 0.07971 Eigenvalues --- 0.08400 0.09632 0.10008 0.10405 0.10776 Eigenvalues --- 0.11203 0.11398 0.11736 0.12208 0.14759 Eigenvalues --- 0.15050 0.16260 0.17572 0.20087 0.22396 Eigenvalues --- 0.24968 0.27126 0.29106 0.32396 0.33084 Eigenvalues --- 0.33158 0.33971 0.35239 0.35730 0.35988 Eigenvalues --- 0.36733 0.37055 0.37715 0.39368 0.42088 Eigenvalues --- 0.42852 0.44681 0.48190 0.49853 0.52326 Eigenvalues --- 0.62392 0.69838 0.75493 0.84922 1.09116 Eigenvalues --- 1.21409 1.27779 1.868571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16990 -0.00132 0.00310 0.00875 -0.00346 R6 R7 R8 R9 R10 1 0.32262 0.32139 -0.00559 0.01217 0.09374 R11 R12 R13 R14 R15 1 -0.00186 -0.00526 -0.12039 -0.13112 -0.01857 R16 R17 R18 R19 R20 1 -0.00666 0.15407 0.00116 -0.12813 0.00137 R21 R22 R23 R24 R25 1 -0.03195 -0.00556 0.01746 0.02372 0.00257 R26 R27 A1 A2 A3 1 0.00533 -0.00515 0.06756 0.02357 0.01424 A4 A5 A6 A7 A8 1 0.03740 0.04166 0.04096 0.02372 -0.03075 A9 A10 A11 A12 A13 1 0.00675 0.02311 -0.03430 -0.03858 0.01119 A14 A15 A16 A17 A18 1 0.00382 0.04976 0.00016 -0.01940 0.03710 A19 A20 A21 A22 A23 1 0.03878 0.04980 0.01505 -0.05669 0.05589 A24 A25 A26 A27 A28 1 -0.05909 0.01055 -0.01466 0.03743 0.03311 A29 A30 A31 A32 A33 1 0.05307 0.05024 -0.05241 -0.03647 -0.03331 A34 A35 A36 A37 A38 1 0.01762 0.05548 -0.03411 0.04100 -0.04233 A39 A40 A41 D1 D2 1 -0.01955 -0.00583 0.19195 -0.01278 -0.24996 D3 D4 D5 D6 D7 1 0.20017 -0.03701 -0.06915 -0.00278 0.14899 D8 D9 D10 D11 D12 1 0.21536 0.05953 0.06513 0.02715 -0.16104 D13 D14 D15 D16 D17 1 -0.15544 -0.19342 0.04393 0.09601 -0.06672 D18 D19 D20 D21 D22 1 -0.06227 -0.09075 -0.06417 -0.04054 -0.03144 D23 D24 D25 D26 D27 1 -0.18697 -0.13667 -0.01435 0.03595 0.16372 D28 D29 D30 D31 D32 1 0.12168 0.11723 -0.00194 -0.04398 -0.04843 D33 D34 D35 D36 D37 1 0.01026 0.06046 -0.04682 0.00338 0.17617 D38 D39 D40 D41 D42 1 0.01270 0.13271 -0.03075 -0.18569 -0.15921 D43 D44 D45 D46 D47 1 -0.14043 -0.02775 -0.00127 0.01752 0.01588 D48 D49 D50 D51 D52 1 0.05264 0.09475 -0.05917 -0.02240 0.01971 D53 D54 D55 D56 D57 1 -0.03960 -0.00284 0.03927 -0.08224 -0.00609 D58 1 -0.05602 RFO step: Lambda0=4.014528398D-06 Lambda=-9.24737196D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02984439 RMS(Int)= 0.00056063 Iteration 2 RMS(Cart)= 0.00076549 RMS(Int)= 0.00011211 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66438 0.00090 0.00000 0.00030 0.00031 2.66469 R2 2.06574 -0.00036 0.00000 0.00099 0.00102 2.06676 R3 2.80891 -0.00031 0.00000 -0.00096 -0.00098 2.80794 R4 2.06683 -0.00055 0.00000 0.00157 0.00152 2.06835 R5 2.81681 -0.00054 0.00000 0.00033 0.00035 2.81716 R6 4.63317 -0.00057 0.00000 -0.03697 -0.03705 4.59612 R7 4.61714 -0.00020 0.00000 -0.00223 -0.00211 4.61503 R8 2.30649 -0.00009 0.00000 0.00012 0.00012 2.30662 R9 2.66697 -0.00160 0.00000 -0.00301 -0.00303 2.66394 R10 4.55744 -0.00013 0.00000 0.09619 0.09637 4.65380 R11 2.30624 0.00006 0.00000 0.00027 0.00027 2.30650 R12 2.66202 0.00052 0.00000 0.00000 0.00001 2.66203 R13 4.48112 0.00088 0.00000 -0.02167 -0.02189 4.45924 R14 2.63245 0.00027 0.00000 0.00351 0.00349 2.63594 R15 2.81351 0.00054 0.00000 0.00538 0.00523 2.81874 R16 2.08300 0.00000 0.00000 -0.00030 -0.00030 2.08271 R17 2.64060 -0.00032 0.00000 -0.00162 -0.00152 2.63908 R18 2.07783 0.00005 0.00000 0.00008 0.00008 2.07791 R19 2.63341 0.00026 0.00000 0.00017 0.00028 2.63369 R20 2.07768 -0.00002 0.00000 0.00002 0.00002 2.07770 R21 2.81675 0.00085 0.00000 -0.00393 -0.00384 2.81291 R22 2.08284 0.00005 0.00000 -0.00025 -0.00025 2.08260 R23 2.87610 -0.00001 0.00000 -0.00295 -0.00306 2.87304 R24 2.12395 0.00087 0.00000 -0.00032 -0.00039 2.12356 R25 2.12527 0.00000 0.00000 0.00166 0.00166 2.12692 R26 2.12762 0.00000 0.00000 0.00085 0.00085 2.12847 R27 2.12579 -0.00025 0.00000 -0.00237 -0.00233 2.12347 A1 2.19392 -0.00004 0.00000 -0.00183 -0.00186 2.19206 A2 1.86879 0.00061 0.00000 -0.00081 -0.00079 1.86800 A3 2.10517 -0.00042 0.00000 0.00111 0.00114 2.10631 A4 2.18987 0.00031 0.00000 0.01117 0.01116 2.20103 A5 1.86700 -0.00087 0.00000 -0.00071 -0.00074 1.86626 A6 2.09622 0.00060 0.00000 -0.00026 -0.00041 2.09581 A7 2.35666 0.00011 0.00000 -0.00199 -0.00198 2.35469 A8 1.90248 -0.00036 0.00000 0.00202 0.00200 1.90448 A9 2.02403 0.00025 0.00000 -0.00006 -0.00005 2.02398 A10 2.35403 0.00097 0.00000 0.00020 0.00014 2.35418 A11 1.90145 0.00009 0.00000 0.00054 0.00051 1.90197 A12 1.60880 -0.00079 0.00000 -0.00437 -0.00449 1.60432 A13 2.02770 -0.00105 0.00000 -0.00075 -0.00067 2.02703 A14 1.53619 -0.00033 0.00000 0.02313 0.02323 1.55942 A15 1.56686 0.00150 0.00000 -0.02907 -0.02915 1.53772 A16 1.88500 0.00053 0.00000 -0.00102 -0.00100 1.88400 A17 2.09411 0.00022 0.00000 -0.01328 -0.01366 2.08045 A18 2.10047 0.00000 0.00000 0.00653 0.00662 2.10709 A19 2.02353 -0.00020 0.00000 -0.00049 -0.00041 2.02312 A20 2.06364 -0.00017 0.00000 -0.00079 -0.00103 2.06261 A21 2.10745 0.00006 0.00000 -0.00082 -0.00071 2.10674 A22 2.10005 0.00010 0.00000 0.00142 0.00154 2.10159 A23 2.06086 -0.00002 0.00000 -0.00008 -0.00021 2.06066 A24 2.10102 0.00000 0.00000 -0.00079 -0.00077 2.10025 A25 2.10879 0.00003 0.00000 -0.00060 -0.00055 2.10824 A26 2.08870 0.00057 0.00000 -0.00413 -0.00435 2.08435 A27 2.10182 -0.00021 0.00000 0.00454 0.00466 2.10647 A28 2.02278 -0.00040 0.00000 0.00123 0.00131 2.02409 A29 1.98372 -0.00063 0.00000 0.00709 0.00666 1.99038 A30 1.90040 0.00042 0.00000 0.00016 0.00029 1.90069 A31 1.87720 -0.00036 0.00000 0.00586 0.00593 1.88313 A32 1.91418 0.00140 0.00000 0.00586 0.00593 1.92011 A33 1.91023 0.00031 0.00000 -0.00140 -0.00132 1.90891 A34 1.87477 -0.00122 0.00000 -0.01921 -0.01928 1.85550 A35 1.97984 0.00022 0.00000 -0.00649 -0.00701 1.97283 A36 1.87912 -0.00043 0.00000 -0.01208 -0.01200 1.86713 A37 1.92657 -0.00017 0.00000 0.00065 0.00077 1.92734 A38 1.90939 0.00001 0.00000 -0.00247 -0.00252 1.90687 A39 1.91489 0.00016 0.00000 0.01271 0.01291 1.92780 A40 1.84905 0.00020 0.00000 0.00814 0.00811 1.85716 A41 1.90307 0.00037 0.00000 0.01697 0.01668 1.91975 D1 -0.03696 0.00007 0.00000 0.02963 0.02973 -0.00723 D2 -2.64570 -0.00014 0.00000 0.01137 0.01137 -2.63433 D3 2.60302 0.00029 0.00000 0.02697 0.02713 2.63014 D4 -0.00572 0.00007 0.00000 0.00870 0.00876 0.00304 D5 -3.13697 0.00006 0.00000 -0.01074 -0.01076 3.13546 D6 0.01035 0.00005 0.00000 -0.00578 -0.00583 0.00452 D7 -0.46632 0.00038 0.00000 -0.01422 -0.01421 -0.48052 D8 2.68100 0.00036 0.00000 -0.00926 -0.00928 2.67172 D9 -3.14017 -0.00027 0.00000 -0.00497 -0.00495 3.13806 D10 -0.00070 -0.00017 0.00000 -0.00890 -0.00897 -0.00967 D11 -1.58038 -0.00149 0.00000 0.02334 0.02339 -1.55700 D12 0.50005 -0.00040 0.00000 -0.02626 -0.02622 0.47383 D13 -2.64366 -0.00030 0.00000 -0.03019 -0.03024 -2.67390 D14 2.05984 -0.00161 0.00000 0.00205 0.00211 2.06196 D15 -0.01077 -0.00016 0.00000 0.00017 0.00017 -0.01060 D16 3.13532 -0.00017 0.00000 0.00407 0.00406 3.13939 D17 0.00719 0.00020 0.00000 0.00526 0.00529 0.01248 D18 -3.13608 0.00029 0.00000 0.00215 0.00212 -3.13395 D19 1.61682 -0.00011 0.00000 -0.00934 -0.00946 1.60736 D20 0.10587 -0.00310 0.00000 -0.03540 -0.03534 0.07053 D21 2.45936 -0.00212 0.00000 -0.03471 -0.03457 2.42479 D22 -1.79568 -0.00323 0.00000 -0.03478 -0.03497 -1.83064 D23 0.59198 -0.00012 0.00000 0.02223 0.02223 0.61421 D24 -2.71527 -0.00013 0.00000 0.02105 0.02100 -2.69426 D25 -2.94457 -0.00010 0.00000 0.00108 0.00110 -2.94348 D26 0.03137 -0.00011 0.00000 -0.00010 -0.00013 0.03124 D27 -0.55624 -0.00015 0.00000 -0.05765 -0.05751 -0.61375 D28 1.55908 -0.00029 0.00000 -0.07333 -0.07322 1.48586 D29 -2.71338 -0.00038 0.00000 -0.07008 -0.06990 -2.78328 D30 2.96355 -0.00020 0.00000 -0.03910 -0.03910 2.92445 D31 -1.20432 -0.00034 0.00000 -0.05479 -0.05481 -1.25913 D32 0.80641 -0.00043 0.00000 -0.05153 -0.05149 0.75492 D33 -0.00265 0.00002 0.00000 0.01316 0.01308 0.01043 D34 2.97100 0.00011 0.00000 0.00328 0.00321 2.97421 D35 -2.97932 0.00003 0.00000 0.01456 0.01452 -2.96480 D36 -0.00566 0.00013 0.00000 0.00467 0.00465 -0.00102 D37 -0.59388 0.00007 0.00000 -0.01118 -0.01124 -0.60513 D38 2.95657 0.00027 0.00000 -0.01603 -0.01606 2.94051 D39 2.71642 -0.00001 0.00000 -0.00124 -0.00130 2.71512 D40 -0.01631 0.00018 0.00000 -0.00608 -0.00612 -0.02242 D41 0.57854 -0.00038 0.00000 -0.02573 -0.02575 0.55279 D42 2.71781 0.00130 0.00000 -0.01320 -0.01323 2.70458 D43 -1.53895 -0.00012 0.00000 -0.03260 -0.03261 -1.57156 D44 -2.95403 -0.00054 0.00000 -0.02027 -0.02030 -2.97433 D45 -0.81475 0.00114 0.00000 -0.00774 -0.00779 -0.82254 D46 1.21167 -0.00028 0.00000 -0.02715 -0.02717 1.18450 D47 -0.01513 0.00039 0.00000 0.05613 0.05616 0.04103 D48 -2.11336 0.00078 0.00000 0.07754 0.07764 -2.03572 D49 2.14839 0.00044 0.00000 0.06198 0.06192 2.21031 D50 -2.14679 -0.00075 0.00000 0.04663 0.04660 -2.10019 D51 2.03816 -0.00036 0.00000 0.06805 0.06808 2.10624 D52 0.01672 -0.00070 0.00000 0.05249 0.05236 0.06908 D53 2.08381 -0.00027 0.00000 0.06732 0.06728 2.15109 D54 -0.01442 0.00012 0.00000 0.08874 0.08875 0.07434 D55 -2.03586 -0.00022 0.00000 0.07318 0.07304 -1.96282 D56 -0.74942 -0.00210 0.00000 0.01627 0.01635 -0.73306 D57 1.43120 -0.00167 0.00000 0.02917 0.02894 1.46014 D58 -2.77740 -0.00123 0.00000 0.01958 0.01947 -2.75793 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.145393 0.001800 NO RMS Displacement 0.029682 0.001200 NO Predicted change in Energy=-2.556293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717469 1.342909 -0.222015 2 6 0 0.690786 1.309343 -0.285689 3 1 0 -1.349690 2.174686 -0.545417 4 1 0 1.338179 2.103412 -0.670813 5 6 0 -1.191928 -0.060307 -0.339331 6 8 0 -2.285187 -0.603140 -0.340379 7 6 0 1.084080 -0.119533 -0.447094 8 8 0 2.144524 -0.714008 -0.555706 9 8 0 -0.078173 -0.915304 -0.464906 10 6 0 -1.278336 1.712966 1.841453 11 6 0 -0.599774 2.931052 1.880276 12 6 0 0.795720 2.910454 1.830206 13 6 0 1.430146 1.673477 1.731452 14 6 0 0.840080 0.492082 2.418361 15 6 0 -0.677120 0.523356 2.510985 16 1 0 -2.369708 1.680859 1.691301 17 1 0 -1.146000 3.881185 1.790991 18 1 0 1.360558 3.844718 1.700024 19 1 0 2.505781 1.609836 1.500141 20 1 0 1.173915 -0.441191 1.888880 21 1 0 -0.982309 0.566439 3.594331 22 1 0 -1.115542 -0.424032 2.095150 23 1 0 1.276407 0.440899 3.454600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410093 0.000000 3 H 1.093685 2.231551 0.000000 4 H 2.237292 1.094525 2.691737 0.000000 5 C 1.485896 2.328825 2.250012 3.345594 0.000000 6 O 2.501770 3.537936 2.938284 4.534688 1.220608 7 C 2.331304 1.490778 3.346095 2.248578 2.279327 8 O 3.540235 2.506036 4.533674 2.932797 3.406766 9 O 2.359496 2.360608 3.342347 3.340824 1.409695 10 C 2.170119 2.926617 2.432165 3.648299 2.812078 11 C 2.637363 2.997815 2.649236 3.308883 3.771675 12 C 2.993084 2.655482 3.284466 2.683407 4.181274 13 C 2.921910 2.179015 3.628061 2.442166 3.764229 14 C 3.181423 2.828797 4.050954 3.519586 3.469733 15 C 2.853522 3.210970 3.538479 4.084342 2.954656 16 H 2.550467 3.662395 2.507430 4.416623 2.922720 17 H 3.267825 3.781634 2.900419 3.923276 4.480596 18 H 3.777761 3.289343 3.895697 2.941685 5.091500 19 H 3.664207 2.563922 4.400911 2.513951 4.454894 20 H 3.349063 2.833114 4.374608 3.613034 3.272187 21 H 3.903530 4.290188 4.456337 5.092977 3.988791 22 H 2.941054 3.454824 3.712244 4.478758 2.462687 23 H 4.278629 3.884188 5.089454 4.448235 4.553877 6 7 8 9 10 6 O 0.000000 7 C 3.405469 0.000000 8 O 4.436327 1.220549 0.000000 9 O 2.232457 1.408688 2.233640 0.000000 10 C 3.337436 3.765171 4.832448 3.696957 0.000000 11 C 4.501382 4.190238 5.172200 4.535020 1.394880 12 C 5.152549 3.801325 4.544071 4.546170 2.394956 13 C 4.824848 2.842659 3.382530 3.714943 2.711003 14 C 4.310156 2.940143 3.464290 3.337237 2.512184 15 C 3.461957 3.502195 4.347108 3.359228 1.491612 16 H 3.058025 4.443287 5.582359 4.079268 1.102120 17 H 5.094080 5.097846 6.119668 5.406999 2.172841 18 H 6.102306 4.516840 5.146349 5.423530 3.395311 19 H 5.589110 2.967099 3.123662 4.112732 3.800878 20 H 4.118399 2.359726 2.644336 2.707918 3.264380 21 H 4.306663 4.590604 5.351584 4.414798 2.115358 22 H 2.707757 3.375509 4.211788 2.805597 2.158153 23 H 5.308185 3.946428 4.262628 4.363108 3.278279 11 12 13 14 15 11 C 0.000000 12 C 1.396543 0.000000 13 C 2.392534 1.393687 0.000000 14 C 2.882931 2.489261 1.488529 0.000000 15 C 2.490136 2.886339 2.524088 1.520346 0.000000 16 H 2.175170 3.398696 3.800074 3.499221 2.208292 17 H 1.099585 2.171205 3.393236 3.977955 3.466015 18 H 2.170294 1.099472 2.172583 3.468008 3.980105 19 H 3.396260 2.173674 1.102064 2.206143 3.511852 20 H 3.810258 3.373425 2.135944 1.123741 2.178003 21 H 2.945457 3.430442 3.242807 2.170147 1.126337 22 H 3.401291 3.852521 3.318486 2.183618 1.123690 23 H 3.492766 2.994732 2.124176 1.125519 2.171054 16 17 18 19 20 16 H 0.000000 17 H 2.519690 0.000000 18 H 4.312453 2.508473 0.000000 19 H 4.879752 4.310350 2.519163 0.000000 20 H 4.135142 4.906579 4.294126 2.476226 0.000000 21 H 2.605443 3.777086 4.452476 4.200129 2.928000 22 H 2.483263 4.316056 4.950700 4.195789 2.298795 23 H 4.235668 4.524513 3.830353 2.587989 1.800019 21 22 23 21 H 0.000000 22 H 1.801757 0.000000 23 H 2.266514 2.884031 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 -0.288273 0.697596 -1.109730 2 6 0 -0.306445 -0.712369 -1.103995 3 1 0 0.075001 1.326239 -1.927645 4 1 0 0.032421 -1.365130 -1.914586 5 6 0 -1.408578 1.150730 -0.245163 6 8 0 -1.843853 2.236718 0.102758 7 6 0 -1.444893 -1.128289 -0.236029 8 8 0 -1.915142 -2.199023 0.113447 9 8 0 -2.078531 0.023036 0.271273 10 6 0 1.371698 1.343428 0.129952 11 6 0 2.310576 0.681122 -0.660965 12 6 0 2.310706 -0.715406 -0.654448 13 6 0 1.363547 -1.367561 0.132918 14 6 0 0.950439 -0.764716 1.429697 15 6 0 0.982866 0.755213 1.444379 16 1 0 1.207081 2.427605 0.019813 17 1 0 2.923176 1.234423 -1.387372 18 1 0 2.923092 -1.274027 -1.376781 19 1 0 1.197133 -2.452127 0.030107 20 1 0 -0.080170 -1.129939 1.689026 21 1 0 1.743722 1.103243 2.198441 22 1 0 -0.007703 1.165903 1.780212 23 1 0 1.636590 -1.160527 2.229274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203158 0.8809205 0.6756703 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 424.7317837792 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= 12.560667 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.376822 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.268324 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.356D-02 DiagD=F ESCF= -1.404853 Diff=-0.137D+00 RMSDP= 0.296D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.366436 Diff= 0.384D-01 RMSDP= 0.119D-03. It= 6 PL= 0.664D-03 DiagD=F ESCF= -1.366799 Diff=-0.363D-03 RMSDP= 0.112D-03. It= 7 PL= 0.642D-04 DiagD=F ESCF= -1.367004 Diff=-0.205D-03 RMSDP= 0.116D-04. It= 8 PL= 0.262D-04 DiagD=F ESCF= -1.366911 Diff= 0.931D-04 RMSDP= 0.775D-05. It= 9 PL= 0.188D-04 DiagD=F ESCF= -1.366912 Diff=-0.980D-06 RMSDP= 0.111D-04. It= 10 PL= 0.860D-05 DiagD=F ESCF= -1.366913 Diff=-0.141D-05 RMSDP= 0.286D-05. It= 11 PL= 0.719D-05 DiagD=F ESCF= -1.366913 Diff= 0.429D-06 RMSDP= 0.216D-05. 3-point extrapolation. It= 12 PL= 0.521D-05 DiagD=F ESCF= -1.366913 Diff=-0.732D-07 RMSDP= 0.561D-05. It= 13 PL= 0.204D-04 DiagD=F ESCF= -1.366913 Diff=-0.319D-07 RMSDP= 0.249D-05. It= 14 PL= 0.567D-05 DiagD=F ESCF= -1.366913 Diff= 0.640D-07 RMSDP= 0.188D-05. It= 15 PL= 0.432D-05 DiagD=F ESCF= -1.366913 Diff=-0.556D-07 RMSDP= 0.554D-05. It= 16 PL= 0.790D-06 DiagD=F ESCF= -1.366913 Diff=-0.277D-06 RMSDP= 0.110D-06. It= 17 PL= 0.627D-06 DiagD=F ESCF= -1.366913 Diff= 0.202D-06 RMSDP= 0.818D-07. Energy= -0.050234107967 NIter= 18. Dipole moment= 2.061460 -0.021095 -0.722666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920758 0.001770221 -0.000272185 2 6 0.001363130 -0.000346685 -0.000546289 3 1 -0.000005536 -0.000677007 0.000669630 4 1 -0.000935760 -0.000698860 0.001495135 5 6 -0.000872465 -0.001550194 0.001004712 6 8 -0.000211515 0.000127432 -0.000464745 7 6 -0.000095190 0.001952256 0.000568363 8 8 -0.000108598 0.000227203 -0.000430699 9 8 -0.000148934 -0.000455601 -0.000271198 10 6 0.000042373 -0.000316724 0.000604918 11 6 -0.000942918 0.000094761 -0.000178207 12 6 0.000274434 0.000606064 -0.001839029 13 6 -0.000611579 0.001346693 0.000574592 14 6 0.001865692 -0.003173599 -0.001232552 15 6 -0.000839167 0.002393976 -0.000983743 16 1 0.000020097 0.000231071 0.000194961 17 1 0.000095836 0.000018277 -0.000138258 18 1 0.000039087 0.000084860 0.000163880 19 1 -0.000075946 0.000079765 0.000068532 20 1 -0.000243083 -0.002114650 0.001475807 21 1 0.000064026 -0.000384131 -0.000004768 22 1 0.000548294 0.000203345 -0.000524983 23 1 -0.000143033 0.000581530 0.000066127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173599 RMS 0.000918521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001736617 RMS 0.000500816 Search for a saddle point. Step number 34 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 31 32 33 34 Eigenvalues --- -0.08214 0.00157 0.00696 0.01345 0.01480 Eigenvalues --- 0.01644 0.02033 0.02229 0.02412 0.02716 Eigenvalues --- 0.02976 0.03252 0.03560 0.04279 0.04378 Eigenvalues --- 0.05605 0.06199 0.06793 0.07422 0.08005 Eigenvalues --- 0.08425 0.09482 0.10207 0.10357 0.10783 Eigenvalues --- 0.11188 0.11377 0.11675 0.12033 0.14840 Eigenvalues --- 0.15313 0.16484 0.17584 0.20166 0.22421 Eigenvalues --- 0.24975 0.27148 0.29095 0.32372 0.33042 Eigenvalues --- 0.33150 0.33970 0.35236 0.35597 0.35948 Eigenvalues --- 0.36731 0.37065 0.37699 0.39343 0.42045 Eigenvalues --- 0.42867 0.44711 0.48289 0.49944 0.52378 Eigenvalues --- 0.62509 0.69758 0.75590 0.85356 1.09329 Eigenvalues --- 1.21402 1.27765 1.849771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16980 0.00030 0.00098 0.01059 0.00006 R6 R7 R8 R9 R10 1 0.31924 0.32244 -0.00544 0.01456 0.07000 R11 R12 R13 R14 R15 1 -0.00133 -0.00784 -0.11844 -0.13084 -0.01669 R16 R17 R18 R19 R20 1 -0.00660 0.15218 0.00143 -0.12853 0.00146 R21 R22 R23 R24 R25 1 -0.03543 -0.00570 0.01354 0.02012 0.00313 R26 R27 A1 A2 A3 1 0.00497 -0.00610 0.07067 0.02486 0.01499 A4 A5 A6 A7 A8 1 0.03798 0.04095 0.03499 0.02545 -0.03139 A9 A10 A11 A12 A13 1 0.00540 0.02269 -0.03459 -0.03998 0.01191 A14 A15 A16 A17 A18 1 -0.00588 0.05768 0.00122 -0.01598 0.03933 A19 A20 A21 A22 A23 1 0.03861 0.05217 0.01408 -0.05866 0.05654 A24 A25 A26 A27 A28 1 -0.06041 0.01096 -0.02312 0.03902 0.03498 A29 A30 A31 A32 A33 1 0.06125 0.05149 -0.05105 -0.04880 -0.03002 A34 A35 A36 A37 A38 1 0.01440 0.05112 -0.03447 0.03839 -0.03832 A39 A40 A41 D1 D2 1 -0.02028 -0.00112 0.19098 -0.02714 -0.26201 D3 D4 D5 D6 D7 1 0.19428 -0.04060 -0.07461 -0.00678 0.15285 D8 D9 D10 D11 D12 1 0.22068 0.07605 0.07546 0.02905 -0.14272 D13 D14 D15 D16 D17 1 -0.14331 -0.18972 0.05429 0.10753 -0.07979 D18 D19 D20 D21 D22 1 -0.08018 -0.10143 -0.06932 -0.04753 -0.03703 D23 D24 D25 D26 D27 1 -0.18434 -0.13864 -0.00628 0.03942 0.17290 D28 D29 D30 D31 D32 1 0.13295 0.13217 0.00221 -0.03774 -0.03851 D33 D34 D35 D36 D37 1 0.00938 0.05524 -0.04337 0.00250 0.17141 D38 D39 D40 D41 D42 1 0.01988 0.13289 -0.01864 -0.16961 -0.15101 D43 D44 D45 D46 D47 1 -0.13448 -0.02329 -0.00470 0.01183 0.00139 D48 D49 D50 D51 D52 1 0.03835 0.07420 -0.07283 -0.03587 -0.00002 D53 D54 D55 D56 D57 1 -0.04480 -0.00783 0.02801 -0.07560 0.00427 D58 1 -0.04898 RFO step: Lambda0=8.169892113D-06 Lambda=-4.28809229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02469555 RMS(Int)= 0.00051211 Iteration 2 RMS(Cart)= 0.00086524 RMS(Int)= 0.00019241 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00019241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66469 -0.00006 0.00000 -0.00265 -0.00259 2.66210 R2 2.06676 -0.00037 0.00000 -0.00428 -0.00445 2.06231 R3 2.80794 0.00127 0.00000 0.00336 0.00340 2.81133 R4 2.06835 -0.00094 0.00000 -0.00323 -0.00308 2.06527 R5 2.81716 -0.00079 0.00000 -0.00600 -0.00601 2.81116 R6 4.59612 -0.00076 0.00000 -0.01589 -0.01552 4.58061 R7 4.61503 -0.00143 0.00000 0.02001 0.01968 4.63471 R8 2.30662 0.00013 0.00000 -0.00049 -0.00049 2.30612 R9 2.66394 0.00003 0.00000 0.00085 0.00082 2.66476 R10 4.65380 -0.00043 0.00000 0.00970 0.00974 4.66354 R11 2.30650 -0.00017 0.00000 -0.00121 -0.00121 2.30529 R12 2.66203 0.00076 0.00000 0.00463 0.00457 2.66660 R13 4.45924 0.00094 0.00000 0.02670 0.02662 4.48586 R14 2.63594 -0.00022 0.00000 -0.00430 -0.00429 2.63165 R15 2.81874 -0.00052 0.00000 -0.00467 -0.00443 2.81431 R16 2.08271 -0.00005 0.00000 -0.00036 -0.00036 2.08234 R17 2.63908 0.00045 0.00000 0.00497 0.00491 2.64400 R18 2.07791 -0.00002 0.00000 -0.00068 -0.00068 2.07724 R19 2.63369 0.00068 0.00000 -0.00003 -0.00010 2.63359 R20 2.07770 0.00007 0.00000 -0.00018 -0.00018 2.07752 R21 2.81291 0.00101 0.00000 0.00461 0.00445 2.81736 R22 2.08260 -0.00009 0.00000 0.00132 0.00132 2.08392 R23 2.87304 0.00056 0.00000 0.00965 0.00970 2.88274 R24 2.12356 0.00065 0.00000 0.00603 0.00600 2.12956 R25 2.12692 -0.00002 0.00000 -0.00093 -0.00093 2.12599 R26 2.12847 -0.00004 0.00000 -0.00066 -0.00066 2.12780 R27 2.12347 -0.00030 0.00000 -0.00193 -0.00193 2.12154 A1 2.19206 0.00013 0.00000 0.00289 0.00302 2.19508 A2 1.86800 0.00024 0.00000 -0.00083 -0.00094 1.86706 A3 2.10631 -0.00043 0.00000 -0.00127 -0.00123 2.10508 A4 2.20103 -0.00044 0.00000 -0.01080 -0.01067 2.19036 A5 1.86626 -0.00003 0.00000 0.00328 0.00316 1.86941 A6 2.09581 0.00035 0.00000 0.00567 0.00572 2.10153 A7 2.35469 0.00010 0.00000 -0.00032 -0.00027 2.35442 A8 1.90448 -0.00055 0.00000 -0.00089 -0.00103 1.90344 A9 2.02398 0.00046 0.00000 0.00129 0.00134 2.02532 A10 2.35418 -0.00012 0.00000 -0.00070 -0.00059 2.35358 A11 1.90197 0.00034 0.00000 -0.00026 -0.00038 1.90158 A12 1.60432 0.00083 0.00000 0.02168 0.02144 1.62576 A13 2.02703 -0.00021 0.00000 0.00095 0.00097 2.02800 A14 1.55942 -0.00029 0.00000 -0.00906 -0.00860 1.55082 A15 1.53772 -0.00001 0.00000 -0.01627 -0.01664 1.52108 A16 1.88400 0.00000 0.00000 -0.00079 -0.00113 1.88287 A17 2.08045 0.00061 0.00000 0.00452 0.00439 2.08485 A18 2.10709 -0.00045 0.00000 -0.00069 -0.00073 2.10636 A19 2.02312 -0.00002 0.00000 0.00199 0.00200 2.02512 A20 2.06261 -0.00042 0.00000 -0.00516 -0.00520 2.05741 A21 2.10674 0.00027 0.00000 0.00329 0.00330 2.11004 A22 2.10159 0.00017 0.00000 0.00061 0.00061 2.10220 A23 2.06066 -0.00013 0.00000 0.00043 0.00029 2.06094 A24 2.10025 0.00009 0.00000 0.00344 0.00347 2.10372 A25 2.10824 0.00012 0.00000 -0.00162 -0.00161 2.10663 A26 2.08435 0.00131 0.00000 0.02036 0.02048 2.10483 A27 2.10647 -0.00059 0.00000 -0.00979 -0.00982 2.09665 A28 2.02409 -0.00050 0.00000 -0.00940 -0.00945 2.01464 A29 1.99038 -0.00174 0.00000 -0.02019 -0.02035 1.97003 A30 1.90069 0.00092 0.00000 0.03267 0.03277 1.93347 A31 1.88313 0.00027 0.00000 -0.00983 -0.01032 1.87281 A32 1.92011 0.00071 0.00000 -0.00347 -0.00354 1.91657 A33 1.90891 0.00009 0.00000 -0.00516 -0.00514 1.90378 A34 1.85550 -0.00016 0.00000 0.00781 0.00791 1.86341 A35 1.97283 0.00119 0.00000 0.01277 0.01270 1.98553 A36 1.86713 -0.00020 0.00000 0.00520 0.00528 1.87241 A37 1.92734 -0.00014 0.00000 -0.00874 -0.00870 1.91864 A38 1.90687 -0.00042 0.00000 -0.01118 -0.01112 1.89574 A39 1.92780 -0.00067 0.00000 -0.00604 -0.00607 1.92172 A40 1.85716 0.00020 0.00000 0.00802 0.00799 1.86516 A41 1.91975 -0.00148 0.00000 -0.03268 -0.03353 1.88623 D1 -0.00723 0.00014 0.00000 -0.00318 -0.00327 -0.01050 D2 -2.63433 0.00024 0.00000 -0.00210 -0.00231 -2.63664 D3 2.63014 -0.00010 0.00000 -0.00218 -0.00218 2.62797 D4 0.00304 0.00001 0.00000 -0.00109 -0.00122 0.00182 D5 3.13546 0.00035 0.00000 -0.01188 -0.01193 3.12353 D6 0.00452 -0.00015 0.00000 -0.02248 -0.02240 -0.01788 D7 -0.48052 0.00031 0.00000 -0.00950 -0.00943 -0.48996 D8 2.67172 -0.00019 0.00000 -0.02010 -0.01990 2.65182 D9 3.13806 -0.00055 0.00000 0.02535 0.02554 -3.11959 D10 -0.00967 0.00014 0.00000 0.02434 0.02444 0.01478 D11 -1.55700 -0.00014 0.00000 0.03412 0.03472 -1.52228 D12 0.47383 -0.00017 0.00000 0.03211 0.03217 0.50600 D13 -2.67390 0.00051 0.00000 0.03110 0.03108 -2.64282 D14 2.06196 0.00023 0.00000 0.04088 0.04135 2.10331 D15 -0.01060 0.00025 0.00000 0.03778 0.03770 0.02711 D16 3.13939 -0.00015 0.00000 0.02944 0.02946 -3.11434 D17 0.01248 -0.00024 0.00000 -0.03839 -0.03842 -0.02594 D18 -3.13395 0.00031 0.00000 -0.03919 -0.03929 3.10994 D19 1.60736 0.00063 0.00000 -0.02104 -0.02143 1.58593 D20 0.07053 -0.00024 0.00000 -0.06019 -0.06037 0.01016 D21 2.42479 -0.00037 0.00000 -0.06084 -0.06090 2.36389 D22 -1.83064 -0.00056 0.00000 -0.05903 -0.05883 -1.88947 D23 0.61421 -0.00057 0.00000 -0.00672 -0.00671 0.60750 D24 -2.69426 -0.00050 0.00000 -0.01519 -0.01514 -2.70940 D25 -2.94348 -0.00018 0.00000 0.00968 0.00960 -2.93387 D26 0.03124 -0.00011 0.00000 0.00120 0.00117 0.03241 D27 -0.61375 0.00022 0.00000 -0.00660 -0.00680 -0.62055 D28 1.48586 0.00028 0.00000 -0.00931 -0.00936 1.47650 D29 -2.78328 0.00033 0.00000 -0.00141 -0.00146 -2.78474 D30 2.92445 -0.00004 0.00000 -0.02156 -0.02170 2.90275 D31 -1.25913 0.00002 0.00000 -0.02427 -0.02425 -1.28338 D32 0.75492 0.00007 0.00000 -0.01637 -0.01636 0.73856 D33 0.01043 -0.00032 0.00000 -0.00354 -0.00346 0.00697 D34 2.97421 0.00015 0.00000 0.01038 0.01044 2.98465 D35 -2.96480 -0.00040 0.00000 0.00464 0.00466 -2.96014 D36 -0.00102 0.00007 0.00000 0.01856 0.01856 0.01754 D37 -0.60513 0.00068 0.00000 0.01442 0.01442 -0.59071 D38 2.94051 0.00017 0.00000 0.01314 0.01308 2.95359 D39 2.71512 0.00021 0.00000 -0.00011 -0.00004 2.71508 D40 -0.02242 -0.00029 0.00000 -0.00138 -0.00138 -0.02381 D41 0.55279 -0.00086 0.00000 -0.02641 -0.02619 0.52660 D42 2.70458 -0.00047 0.00000 -0.02033 -0.02059 2.68399 D43 -1.57156 -0.00004 0.00000 0.00052 0.00028 -1.57128 D44 -2.97433 -0.00043 0.00000 -0.02570 -0.02541 -2.99974 D45 -0.82254 -0.00003 0.00000 -0.01962 -0.01981 -0.84235 D46 1.18450 0.00040 0.00000 0.00123 0.00107 1.18557 D47 0.04103 0.00032 0.00000 0.02103 0.02100 0.06203 D48 -2.03572 0.00011 0.00000 0.01398 0.01393 -2.02180 D49 2.21031 0.00050 0.00000 0.01437 0.01425 2.22455 D50 -2.10019 -0.00017 0.00000 -0.00460 -0.00447 -2.10467 D51 2.10624 -0.00039 0.00000 -0.01166 -0.01155 2.09469 D52 0.06908 0.00001 0.00000 -0.01127 -0.01123 0.05786 D53 2.15109 -0.00043 0.00000 -0.00905 -0.00903 2.14206 D54 0.07434 -0.00065 0.00000 -0.01611 -0.01610 0.05823 D55 -1.96282 -0.00025 0.00000 -0.01572 -0.01578 -1.97860 D56 -0.73306 0.00063 0.00000 0.04961 0.04912 -0.68394 D57 1.46014 -0.00044 0.00000 0.04439 0.04373 1.50387 D58 -2.75793 -0.00005 0.00000 0.04089 0.04025 -2.71767 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.086801 0.001800 NO RMS Displacement 0.025057 0.001200 NO Predicted change in Energy=-2.178775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722783 1.341452 -0.215369 2 6 0 0.684217 1.327876 -0.283653 3 1 0 -1.368930 2.161821 -0.532370 4 1 0 1.308542 2.136195 -0.672572 5 6 0 -1.177046 -0.070169 -0.334541 6 8 0 -2.261343 -0.630009 -0.323087 7 6 0 1.100757 -0.090779 -0.447557 8 8 0 2.171613 -0.668075 -0.537966 9 8 0 -0.051371 -0.904136 -0.495232 10 6 0 -1.281582 1.722272 1.849797 11 6 0 -0.596846 2.934737 1.870487 12 6 0 0.800616 2.898014 1.812586 13 6 0 1.421299 1.653012 1.729299 14 6 0 0.834628 0.465298 2.413324 15 6 0 -0.685622 0.533185 2.519739 16 1 0 -2.372531 1.695092 1.697028 17 1 0 -1.133841 3.888095 1.765408 18 1 0 1.378570 3.823463 1.677901 19 1 0 2.498742 1.585597 1.504226 20 1 0 1.138923 -0.486694 1.892697 21 1 0 -0.967757 0.586283 3.608510 22 1 0 -1.143525 -0.406427 2.110053 23 1 0 1.274211 0.424056 3.448095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408721 0.000000 3 H 1.091330 2.229963 0.000000 4 H 2.228661 1.092895 2.681262 0.000000 5 C 1.487694 2.328394 2.248942 3.340727 0.000000 6 O 2.503084 3.537116 2.938455 4.529691 1.220348 7 C 2.330342 1.487600 3.343764 2.247938 2.280698 8 O 3.538332 2.502167 4.532525 2.937165 3.407696 9 O 2.360463 2.359604 3.337280 3.335330 1.410130 10 C 2.173060 2.927716 2.423953 3.639013 2.827561 11 C 2.627777 2.977154 2.639552 3.276480 3.772034 12 C 2.975942 2.621660 3.278372 2.648465 4.163101 13 C 2.911338 2.168174 3.627590 2.452583 3.739009 14 C 3.178553 2.835551 4.051045 3.541080 3.447363 15 C 2.852279 3.219782 3.526292 4.091110 2.958453 16 H 2.550293 3.660826 2.489029 4.399985 2.944928 17 H 3.252359 3.749494 2.883587 3.870159 4.481017 18 H 3.763049 3.249273 3.898090 2.894219 5.073605 19 H 3.659895 2.560358 4.408927 2.541295 4.431032 20 H 3.354401 2.869829 4.380058 3.672727 3.240029 21 H 3.905426 4.292775 4.448612 5.090327 4.002797 22 H 2.939336 3.475381 3.691762 4.496728 2.467839 23 H 4.272068 3.884704 5.084301 4.462342 4.534451 6 7 8 9 10 6 O 0.000000 7 C 3.407341 0.000000 8 O 4.438323 1.219908 0.000000 9 O 2.233552 1.411106 2.235891 0.000000 10 C 3.348818 3.773662 4.831120 3.729691 0.000000 11 C 4.504413 4.172401 5.142496 4.542149 1.392610 12 C 5.136501 3.759151 4.485724 4.528604 2.391507 13 C 4.794405 2.807535 3.330301 3.695443 2.706453 14 C 4.274655 2.926548 3.432517 3.334672 2.525053 15 C 3.452184 3.519279 4.353892 3.399737 1.489268 16 H 3.082098 4.455593 5.588291 4.117010 1.101928 17 H 5.103562 5.071694 6.081960 5.408116 2.172496 18 H 6.089855 4.462740 5.070788 5.396057 3.394254 19 H 5.559351 2.928149 3.058856 4.086524 3.798546 20 H 4.061039 2.373814 2.647163 2.700603 3.277227 21 H 4.313953 4.603134 5.349983 4.461144 2.117081 22 H 2.686945 3.417280 4.250953 2.868453 2.148989 23 H 5.275699 3.933350 4.229274 4.367045 3.282073 11 12 13 14 15 11 C 0.000000 12 C 1.399143 0.000000 13 C 2.394924 1.393634 0.000000 14 C 2.905498 2.506023 1.490885 0.000000 15 C 2.489349 2.881212 2.513548 1.525480 0.000000 16 H 2.172525 3.395473 3.794201 3.508752 2.207384 17 H 1.099226 2.173616 3.394944 4.001275 3.467757 18 H 2.174670 1.099375 2.171480 3.480516 3.974356 19 H 3.396614 2.168215 1.102762 2.202454 3.504141 20 H 3.836610 3.402517 2.164434 1.126915 2.182269 21 H 2.945087 3.420028 3.221325 2.166033 1.125985 22 H 3.394057 3.845452 3.311281 2.182880 1.122670 23 H 3.506168 3.003273 2.118071 1.125027 2.171335 16 17 18 19 20 16 H 0.000000 17 H 2.519581 0.000000 18 H 4.312897 2.514765 0.000000 19 H 4.876316 4.308755 2.508583 0.000000 20 H 4.138693 4.931576 4.322155 2.508866 0.000000 21 H 2.618513 3.785046 4.439801 4.176512 2.921197 22 H 2.469297 4.308340 4.943651 4.195389 2.294178 23 H 4.240341 4.541994 3.834115 2.574350 1.807493 21 22 23 21 H 0.000000 22 H 1.806029 0.000000 23 H 2.253546 2.885395 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 -0.280349 0.699937 -1.110124 2 6 0 -0.302939 -0.708596 -1.105870 3 1 0 0.084615 1.329611 -1.923336 4 1 0 0.034754 -1.351188 -1.922852 5 6 0 -1.401279 1.154916 -0.244247 6 8 0 -1.827513 2.241106 0.113196 7 6 0 -1.438545 -1.125474 -0.240096 8 8 0 -1.895081 -2.196691 0.123560 9 8 0 -2.091586 0.027189 0.245830 10 6 0 1.397429 1.338705 0.114307 11 6 0 2.311430 0.650347 -0.679499 12 6 0 2.278855 -0.748149 -0.652136 13 6 0 1.329885 -1.366522 0.159830 14 6 0 0.918758 -0.748278 1.452690 15 6 0 1.004279 0.774705 1.435389 16 1 0 1.246638 2.422831 -0.012881 17 1 0 2.921004 1.178820 -1.426113 18 1 0 2.874810 -1.334797 -1.365794 19 1 0 1.152757 -2.451763 0.076394 20 1 0 -0.123830 -1.069082 1.735589 21 1 0 1.781540 1.099617 2.182477 22 1 0 0.028219 1.219846 1.766363 23 1 0 1.607789 -1.146265 2.248006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173463 0.8859861 0.6794793 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 425.0455026579 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= 12.565158 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.374505 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.265854 Diff=-0.891D+00 RMSDP= 0.239D-02. It= 4 PL= 0.331D-02 DiagD=F ESCF= -1.402652 Diff=-0.137D+00 RMSDP= 0.300D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.364120 Diff= 0.385D-01 RMSDP= 0.126D-03. It= 6 PL= 0.730D-03 DiagD=F ESCF= -1.364509 Diff=-0.389D-03 RMSDP= 0.127D-03. It= 7 PL= 0.148D-03 DiagD=F ESCF= -1.364756 Diff=-0.247D-03 RMSDP= 0.197D-04. It= 8 PL= 0.767D-04 DiagD=F ESCF= -1.364651 Diff= 0.105D-03 RMSDP= 0.144D-04. It= 9 PL= 0.492D-04 DiagD=F ESCF= -1.364654 Diff=-0.335D-05 RMSDP= 0.297D-04. It= 10 PL= 0.971D-05 DiagD=F ESCF= -1.364663 Diff=-0.901D-05 RMSDP= 0.353D-05. It= 11 PL= 0.854D-05 DiagD=F ESCF= -1.364658 Diff= 0.498D-05 RMSDP= 0.265D-05. 3-point extrapolation. It= 12 PL= 0.563D-05 DiagD=F ESCF= -1.364658 Diff=-0.111D-06 RMSDP= 0.631D-05. It= 13 PL= 0.213D-04 DiagD=F ESCF= -1.364658 Diff=-0.596D-07 RMSDP= 0.312D-05. It= 14 PL= 0.676D-05 DiagD=F ESCF= -1.364658 Diff= 0.117D-06 RMSDP= 0.236D-05. It= 15 PL= 0.474D-05 DiagD=F ESCF= -1.364658 Diff=-0.877D-07 RMSDP= 0.668D-05. It= 16 PL= 0.469D-06 DiagD=F ESCF= -1.364659 Diff=-0.409D-06 RMSDP= 0.193D-06. It= 17 PL= 0.634D-06 DiagD=F ESCF= -1.364658 Diff= 0.291D-06 RMSDP= 0.145D-06. It= 18 PL= 0.318D-06 DiagD=F ESCF= -1.364658 Diff=-0.291D-09 RMSDP= 0.205D-06. It= 19 PL= 0.105D-06 DiagD=F ESCF= -1.364658 Diff=-0.439D-09 RMSDP= 0.571D-07. Energy= -0.050151251825 NIter= 20. Dipole moment= 2.056757 -0.034934 -0.712623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705844 -0.001312530 -0.000065352 2 6 0.000909408 0.000086299 -0.000704721 3 1 -0.000848443 0.000448448 -0.000099513 4 1 0.000648087 -0.000048816 0.001344725 5 6 0.000322094 -0.000244034 -0.000609821 6 8 -0.000439154 -0.000153041 -0.000305708 7 6 -0.001882664 -0.000166768 -0.001043340 8 8 0.000790169 -0.000766870 -0.000815309 9 8 0.000907470 0.000597682 0.001738865 10 6 -0.000311190 -0.000385577 0.000092696 11 6 0.002802514 0.001326762 -0.000486956 12 6 -0.002317132 -0.000316796 0.001826050 13 6 0.002547364 -0.000995900 -0.000809230 14 6 -0.003585304 0.002154701 -0.001618046 15 6 0.001775928 -0.000767208 -0.000135995 16 1 -0.000271922 0.000059674 0.000643261 17 1 0.000101665 0.000117831 0.000138391 18 1 -0.000241213 0.000020806 -0.000190693 19 1 0.000077990 -0.000055491 -0.000314488 20 1 0.000298482 0.002114613 0.001553335 21 1 -0.000925206 -0.000367662 -0.000139826 22 1 0.000049707 -0.000744290 -0.000053662 23 1 0.000297194 -0.000601833 0.000055337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003585304 RMS 0.001069752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002268077 RMS 0.000731983 Search for a saddle point. Step number 35 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 28 29 31 32 33 34 35 Eigenvalues --- -0.08110 0.00259 0.00486 0.01268 0.01400 Eigenvalues --- 0.01629 0.02014 0.02237 0.02432 0.02601 Eigenvalues --- 0.02994 0.03307 0.03552 0.04316 0.04409 Eigenvalues --- 0.05593 0.06197 0.06804 0.07449 0.08025 Eigenvalues --- 0.08430 0.09508 0.10179 0.10390 0.10804 Eigenvalues --- 0.11235 0.11391 0.11732 0.12003 0.14919 Eigenvalues --- 0.15394 0.16663 0.17619 0.20217 0.22407 Eigenvalues --- 0.24975 0.27168 0.29094 0.32369 0.33015 Eigenvalues --- 0.33150 0.33942 0.35245 0.35563 0.35939 Eigenvalues --- 0.36736 0.37074 0.37710 0.39352 0.42048 Eigenvalues --- 0.42907 0.44713 0.48295 0.50002 0.52329 Eigenvalues --- 0.62509 0.69839 0.75657 0.85455 1.09389 Eigenvalues --- 1.21412 1.27767 1.860471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16936 0.00017 0.00066 0.01134 0.00021 R6 R7 R8 R9 R10 1 0.30655 0.34264 -0.00549 0.01577 0.08732 R11 R12 R13 R14 R15 1 -0.00119 -0.00900 -0.10256 -0.13038 -0.01688 R16 R17 R18 R19 R20 1 -0.00669 0.15154 0.00143 -0.12849 0.00149 R21 R22 R23 R24 R25 1 -0.03575 -0.00581 0.01249 0.01850 0.00382 R26 R27 A1 A2 A3 1 0.00544 -0.00733 0.07390 0.02458 0.01551 A4 A5 A6 A7 A8 1 0.03310 0.04055 0.03624 0.02656 -0.03218 A9 A10 A11 A12 A13 1 0.00561 0.02286 -0.03532 -0.03990 0.01241 A14 A15 A16 A17 A18 1 -0.01012 0.05676 0.00022 -0.01759 0.04008 A19 A20 A21 A22 A23 1 0.03863 0.05178 0.01486 -0.05908 0.05594 A24 A25 A26 A27 A28 1 -0.06059 0.01116 -0.02617 0.04027 0.03631 A29 A30 A31 A32 A33 1 0.06085 0.05521 -0.05353 -0.04766 -0.03292 A34 A35 A36 A37 A38 1 0.01428 0.05087 -0.03472 0.04075 -0.04027 A39 A40 A41 D1 D2 1 -0.01923 -0.00213 0.18094 -0.04502 -0.26956 D3 D4 D5 D6 D7 1 0.18453 -0.04000 -0.07852 -0.01073 0.15682 D8 D9 D10 D11 D12 1 0.22462 0.08575 0.07843 0.03354 -0.12384 D13 D14 D15 D16 D17 1 -0.13115 -0.17604 0.05970 0.11315 -0.08461 D18 D19 D20 D21 D22 1 -0.09029 -0.10617 -0.07624 -0.05497 -0.04453 D23 D24 D25 D26 D27 1 -0.18282 -0.14026 0.00036 0.04292 0.17160 D28 D29 D30 D31 D32 1 0.12847 0.12796 -0.00438 -0.04752 -0.04802 D33 D34 D35 D36 D37 1 0.01068 0.05656 -0.03936 0.00652 0.17084 D38 D39 D40 D41 D42 1 0.01789 0.13190 -0.02105 -0.16897 -0.14478 D43 D44 D45 D46 D47 1 -0.12909 -0.02110 0.00308 0.01878 0.00250 D48 D49 D50 D51 D52 1 0.04207 0.07875 -0.07741 -0.03784 -0.00115 D53 D54 D55 D56 D57 1 -0.04855 -0.00898 0.02771 -0.06833 0.01471 D58 1 -0.04177 RFO step: Lambda0=5.273231442D-06 Lambda=-4.36724813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02087386 RMS(Int)= 0.00027088 Iteration 2 RMS(Cart)= 0.00037402 RMS(Int)= 0.00007988 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66210 0.00192 0.00000 0.00220 0.00221 2.66431 R2 2.06231 0.00069 0.00000 0.00319 0.00315 2.06546 R3 2.81133 -0.00032 0.00000 -0.00059 -0.00058 2.81076 R4 2.06527 -0.00022 0.00000 0.00091 0.00094 2.06621 R5 2.81116 -0.00025 0.00000 0.00328 0.00328 2.81443 R6 4.58061 0.00041 0.00000 0.01341 0.01350 4.59411 R7 4.63471 0.00017 0.00000 -0.02293 -0.02298 4.61173 R8 2.30612 0.00046 0.00000 0.00032 0.00032 2.30644 R9 2.66476 -0.00081 0.00000 0.00028 0.00027 2.66503 R10 4.66354 -0.00019 0.00000 -0.05332 -0.05327 4.61027 R11 2.30529 0.00112 0.00000 0.00070 0.00070 2.30599 R12 2.66660 -0.00084 0.00000 -0.00324 -0.00325 2.66335 R13 4.48586 -0.00009 0.00000 -0.00032 -0.00041 4.48545 R14 2.63165 0.00140 0.00000 0.00205 0.00207 2.63372 R15 2.81431 0.00048 0.00000 0.00100 0.00106 2.81537 R16 2.08234 0.00018 0.00000 0.00032 0.00032 2.08266 R17 2.64400 -0.00201 0.00000 -0.00394 -0.00394 2.64005 R18 2.07724 0.00004 0.00000 0.00047 0.00047 2.07771 R19 2.63359 0.00036 0.00000 0.00128 0.00126 2.63485 R20 2.07752 -0.00009 0.00000 0.00027 0.00027 2.07778 R21 2.81736 -0.00003 0.00000 -0.00192 -0.00196 2.81541 R22 2.08392 0.00014 0.00000 -0.00087 -0.00087 2.08305 R23 2.88274 -0.00123 0.00000 -0.00681 -0.00681 2.87593 R24 2.12956 -0.00103 0.00000 -0.00513 -0.00515 2.12441 R25 2.12599 0.00019 0.00000 0.00100 0.00100 2.12699 R26 2.12780 0.00008 0.00000 -0.00012 -0.00012 2.12768 R27 2.12154 0.00057 0.00000 0.00219 0.00220 2.12374 A1 2.19508 0.00021 0.00000 0.00281 0.00283 2.19791 A2 1.86706 0.00021 0.00000 0.00114 0.00112 1.86818 A3 2.10508 -0.00032 0.00000 -0.00174 -0.00174 2.10334 A4 2.19036 0.00067 0.00000 0.00602 0.00606 2.19642 A5 1.86941 -0.00086 0.00000 -0.00257 -0.00259 1.86682 A6 2.10153 0.00032 0.00000 -0.00350 -0.00349 2.09804 A7 2.35442 0.00017 0.00000 0.00039 0.00040 2.35482 A8 1.90344 -0.00041 0.00000 -0.00030 -0.00033 1.90311 A9 2.02532 0.00023 0.00000 -0.00009 -0.00008 2.02525 A10 2.35358 0.00069 0.00000 -0.00052 -0.00055 2.35303 A11 1.90158 0.00023 0.00000 0.00117 0.00118 1.90276 A12 1.62576 -0.00227 0.00000 -0.01089 -0.01102 1.61474 A13 2.02800 -0.00092 0.00000 -0.00065 -0.00063 2.02737 A14 1.55082 0.00107 0.00000 -0.00722 -0.00707 1.54375 A15 1.52108 0.00073 0.00000 0.02228 0.02216 1.54324 A16 1.88287 0.00086 0.00000 0.00098 0.00092 1.88379 A17 2.08485 -0.00031 0.00000 0.00152 0.00137 2.08622 A18 2.10636 0.00033 0.00000 -0.00071 -0.00069 2.10568 A19 2.02512 -0.00014 0.00000 -0.00171 -0.00162 2.02350 A20 2.05741 0.00006 0.00000 0.00381 0.00381 2.06122 A21 2.11004 0.00015 0.00000 -0.00169 -0.00169 2.10835 A22 2.10220 -0.00019 0.00000 -0.00127 -0.00127 2.10093 A23 2.06094 0.00069 0.00000 0.00136 0.00130 2.06224 A24 2.10372 -0.00056 0.00000 -0.00337 -0.00334 2.10038 A25 2.10663 -0.00017 0.00000 0.00069 0.00069 2.10732 A26 2.10483 -0.00145 0.00000 -0.01762 -0.01766 2.08717 A27 2.09665 0.00049 0.00000 0.00551 0.00546 2.10212 A28 2.01464 0.00079 0.00000 0.00718 0.00718 2.02182 A29 1.97003 0.00149 0.00000 0.01430 0.01408 1.98410 A30 1.93347 -0.00060 0.00000 -0.01422 -0.01415 1.91932 A31 1.87281 -0.00058 0.00000 0.00371 0.00362 1.87643 A32 1.91657 0.00027 0.00000 -0.00478 -0.00477 1.91180 A33 1.90378 0.00004 0.00000 0.00420 0.00426 1.90803 A34 1.86341 -0.00076 0.00000 -0.00366 -0.00366 1.85975 A35 1.98553 -0.00086 0.00000 -0.00663 -0.00680 1.97873 A36 1.87241 -0.00037 0.00000 0.00076 0.00079 1.87320 A37 1.91864 0.00091 0.00000 0.00417 0.00423 1.92287 A38 1.89574 0.00078 0.00000 0.01081 0.01094 1.90669 A39 1.92172 -0.00001 0.00000 -0.00236 -0.00238 1.91935 A40 1.86516 -0.00045 0.00000 -0.00663 -0.00664 1.85852 A41 1.88623 0.00221 0.00000 0.00902 0.00867 1.89489 D1 -0.01050 0.00016 0.00000 -0.01106 -0.01108 -0.02158 D2 -2.63664 -0.00010 0.00000 -0.00941 -0.00946 -2.64611 D3 2.62797 0.00026 0.00000 -0.00727 -0.00725 2.62071 D4 0.00182 0.00000 0.00000 -0.00562 -0.00564 -0.00382 D5 3.12353 -0.00004 0.00000 0.00886 0.00885 3.13238 D6 -0.01788 0.00058 0.00000 0.01273 0.01274 -0.00514 D7 -0.48996 0.00022 0.00000 0.01393 0.01395 -0.47600 D8 2.65182 0.00084 0.00000 0.01780 0.01784 2.66966 D9 -3.11959 0.00013 0.00000 -0.00200 -0.00193 -3.12152 D10 0.01478 -0.00057 0.00000 -0.00320 -0.00319 0.01159 D11 -1.52228 -0.00057 0.00000 -0.02310 -0.02291 -1.54519 D12 0.50600 -0.00027 0.00000 -0.00380 -0.00379 0.50221 D13 -2.64282 -0.00097 0.00000 -0.00500 -0.00505 -2.64787 D14 2.10331 -0.00097 0.00000 -0.02491 -0.02477 2.07853 D15 0.02711 -0.00092 0.00000 -0.01469 -0.01470 0.01241 D16 -3.11434 -0.00043 0.00000 -0.01164 -0.01163 -3.12597 D17 -0.02594 0.00091 0.00000 0.01115 0.01115 -0.01479 D18 3.10994 0.00037 0.00000 0.01020 0.01016 3.12010 D19 1.58593 -0.00125 0.00000 0.00720 0.00706 1.59300 D20 0.01016 -0.00141 0.00000 0.03641 0.03630 0.04646 D21 2.36389 -0.00072 0.00000 0.03518 0.03524 2.39914 D22 -1.88947 -0.00174 0.00000 0.03396 0.03399 -1.85548 D23 0.60750 0.00027 0.00000 -0.00440 -0.00449 0.60301 D24 -2.70940 0.00036 0.00000 0.00095 0.00096 -2.70844 D25 -2.93387 -0.00010 0.00000 -0.00738 -0.00751 -2.94138 D26 0.03241 -0.00001 0.00000 -0.00203 -0.00206 0.03035 D27 -0.62055 0.00012 0.00000 0.02656 0.02641 -0.59413 D28 1.47650 0.00031 0.00000 0.03656 0.03647 1.51297 D29 -2.78474 0.00005 0.00000 0.03130 0.03125 -2.75348 D30 2.90275 0.00036 0.00000 0.02923 0.02912 2.93188 D31 -1.28338 0.00055 0.00000 0.03923 0.03919 -1.24420 D32 0.73856 0.00029 0.00000 0.03396 0.03397 0.77253 D33 0.00697 0.00027 0.00000 0.00217 0.00224 0.00921 D34 2.98465 0.00006 0.00000 -0.00676 -0.00665 2.97800 D35 -2.96014 0.00015 0.00000 -0.00310 -0.00314 -2.96328 D36 0.01754 -0.00006 0.00000 -0.01204 -0.01202 0.00552 D37 -0.59071 -0.00023 0.00000 -0.01220 -0.01207 -0.60277 D38 2.95359 0.00007 0.00000 0.00030 0.00036 2.95395 D39 2.71508 0.00001 0.00000 -0.00285 -0.00275 2.71233 D40 -0.02381 0.00032 0.00000 0.00965 0.00968 -0.01413 D41 0.52660 0.00043 0.00000 0.03288 0.03298 0.55958 D42 2.68399 0.00143 0.00000 0.02633 0.02623 2.71022 D43 -1.57128 -0.00014 0.00000 0.01650 0.01644 -1.55484 D44 -2.99974 0.00010 0.00000 0.02091 0.02106 -2.97868 D45 -0.84235 0.00110 0.00000 0.01436 0.01431 -0.82804 D46 1.18557 -0.00046 0.00000 0.00453 0.00452 1.19009 D47 0.06203 -0.00046 0.00000 -0.03835 -0.03844 0.02359 D48 -2.02180 0.00000 0.00000 -0.04261 -0.04269 -2.06449 D49 2.22455 0.00009 0.00000 -0.03956 -0.03969 2.18487 D50 -2.10467 -0.00096 0.00000 -0.02652 -0.02649 -2.13115 D51 2.09469 -0.00049 0.00000 -0.03078 -0.03074 2.06395 D52 0.05786 -0.00040 0.00000 -0.02773 -0.02774 0.03012 D53 2.14206 -0.00023 0.00000 -0.02181 -0.02182 2.12025 D54 0.05823 0.00024 0.00000 -0.02608 -0.02607 0.03216 D55 -1.97860 0.00033 0.00000 -0.02303 -0.02307 -2.00167 D56 -0.68394 -0.00218 0.00000 -0.02957 -0.02968 -0.71362 D57 1.50387 -0.00050 0.00000 -0.02477 -0.02504 1.47883 D58 -2.71767 -0.00073 0.00000 -0.02441 -0.02458 -2.74225 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.076269 0.001800 NO RMS Displacement 0.020904 0.001200 NO Predicted change in Energy=-2.225716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720367 1.339448 -0.220143 2 6 0 0.687810 1.313109 -0.284439 3 1 0 -1.361384 2.167183 -0.534135 4 1 0 1.325967 2.110479 -0.674900 5 6 0 -1.188637 -0.066956 -0.342918 6 8 0 -2.279002 -0.615374 -0.343066 7 6 0 1.088954 -0.112533 -0.441747 8 8 0 2.153965 -0.701825 -0.528707 9 8 0 -0.069801 -0.913648 -0.485012 10 6 0 -1.279911 1.722351 1.854532 11 6 0 -0.596267 2.936541 1.882649 12 6 0 0.799108 2.907613 1.820548 13 6 0 1.427802 1.666949 1.722717 14 6 0 0.839726 0.487485 2.417472 15 6 0 -0.678966 0.525946 2.508038 16 1 0 -2.372415 1.695946 1.711856 17 1 0 -1.137183 3.889416 1.791623 18 1 0 1.368502 3.838433 1.685270 19 1 0 2.504352 1.602790 1.494691 20 1 0 1.161932 -0.459890 1.905162 21 1 0 -0.985761 0.545923 3.591169 22 1 0 -1.113475 -0.413744 2.070786 23 1 0 1.273990 0.454515 3.455355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409890 0.000000 3 H 1.092996 2.234053 0.000000 4 H 2.233557 1.093391 2.691633 0.000000 5 C 1.487388 2.330033 2.248952 3.342853 0.000000 6 O 2.503155 3.538992 2.936181 4.531688 1.220516 7 C 2.330451 1.489334 3.348104 2.247736 2.280190 8 O 3.538896 2.503843 4.537501 2.935304 3.407427 9 O 2.360049 2.360646 3.340976 3.336101 1.410274 10 C 2.182654 2.935065 2.431099 3.652297 2.835266 11 C 2.643453 2.996775 2.649181 3.304304 3.784844 12 C 2.988706 2.643067 3.280320 2.672127 4.180882 13 C 2.914891 2.168287 3.622592 2.440422 3.757529 14 C 3.180682 2.829321 4.047006 3.526089 3.470074 15 C 2.847186 3.207122 3.523375 4.081862 2.956222 16 H 2.566900 3.673791 2.507733 4.421140 2.954869 17 H 3.274641 3.778623 2.902671 3.913497 4.495752 18 H 3.773446 3.274196 3.895011 2.925412 5.089653 19 H 3.661805 2.559110 4.402113 2.520608 4.450059 20 H 3.361188 2.857039 4.383927 3.645604 3.276192 21 H 3.902078 4.290659 4.448338 5.098163 3.986705 22 H 2.911456 3.431288 3.675359 4.456610 2.439648 23 H 4.274324 3.881604 5.078825 4.450160 4.556681 6 7 8 9 10 6 O 0.000000 7 C 3.406717 0.000000 8 O 4.437694 1.220276 0.000000 9 O 2.233761 1.409386 2.234258 0.000000 10 C 3.360443 3.775078 4.831972 3.726435 0.000000 11 C 4.516803 4.188036 5.159081 4.550488 1.393707 12 C 5.154360 3.784610 4.514718 4.546718 2.393392 13 C 4.818387 2.822459 3.347732 3.711652 2.711486 14 C 4.308519 2.932110 3.438263 3.348854 2.516874 15 C 3.462878 3.497775 4.330674 3.376664 1.489828 16 H 3.094129 4.459785 5.590844 4.115610 1.102097 17 H 5.114077 5.095019 6.106969 5.421420 2.172671 18 H 6.103674 4.495829 5.112004 5.418589 3.394193 19 H 5.583734 2.948809 3.086772 4.108278 3.803213 20 H 4.113239 2.373597 2.639390 2.726902 3.275261 21 H 4.301080 4.582839 5.328051 4.425447 2.118116 22 H 2.688084 3.354735 4.185274 2.805577 2.153455 23 H 5.310030 3.942484 4.240781 4.382252 3.269932 11 12 13 14 15 11 C 0.000000 12 C 1.397056 0.000000 13 C 2.394639 1.394301 0.000000 14 C 2.888942 2.492988 1.489850 0.000000 15 C 2.491770 2.886119 2.521326 1.521876 0.000000 16 H 2.173234 3.396839 3.800343 3.503730 2.206938 17 H 1.099475 2.171174 3.394592 3.984092 3.469314 18 H 2.170872 1.099516 2.172617 3.470530 3.980156 19 H 3.397535 2.171774 1.102304 2.205994 3.509983 20 H 3.824594 3.388049 2.151143 1.124188 2.173532 21 H 2.964085 3.449411 3.251630 2.171032 1.125920 22 H 3.395189 3.840834 3.302805 2.178853 1.123835 23 H 3.483062 2.985933 2.120303 1.125554 2.171762 16 17 18 19 20 16 H 0.000000 17 H 2.518625 0.000000 18 H 4.311081 2.508459 0.000000 19 H 4.882489 4.310174 2.514871 0.000000 20 H 4.144467 4.920903 4.308899 2.495041 0.000000 21 H 2.603302 3.800032 4.473883 4.206314 2.909788 22 H 2.482852 4.312271 4.938608 4.181742 2.281894 23 H 4.228145 4.514455 3.820083 2.583898 1.803272 21 22 23 21 H 0.000000 22 H 1.802452 0.000000 23 H 2.265674 2.893250 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 -0.289494 0.702371 -1.106230 2 6 0 -0.301055 -0.707472 -1.106261 3 1 0 0.077224 1.340787 -1.914057 4 1 0 0.038137 -1.350548 -1.922904 5 6 0 -1.417341 1.147443 -0.244723 6 8 0 -1.857799 2.229872 0.107420 7 6 0 -1.434688 -1.132673 -0.238969 8 8 0 -1.885334 -2.207713 0.121977 9 8 0 -2.091583 0.013149 0.252917 10 6 0 1.385091 1.349266 0.135248 11 6 0 2.315887 0.682781 -0.659633 12 6 0 2.303465 -0.714217 -0.656556 13 6 0 1.353807 -1.362038 0.132465 14 6 0 0.945056 -0.761684 1.433291 15 6 0 0.979346 0.759781 1.441949 16 1 0 1.228483 2.434766 0.026699 17 1 0 2.929765 1.231690 -1.388123 18 1 0 2.911685 -1.276689 -1.379486 19 1 0 1.190787 -2.447575 0.031935 20 1 0 -0.084446 -1.116137 1.713090 21 1 0 1.721684 1.109880 2.212702 22 1 0 -0.021031 1.164476 1.755755 23 1 0 1.644984 -1.154475 2.222398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199577 0.8816360 0.6759068 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 424.7423650966 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= 12.540898 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.383245 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.272261 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.364D-02 DiagD=F ESCF= -1.408082 Diff=-0.136D+00 RMSDP= 0.296D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.369847 Diff= 0.382D-01 RMSDP= 0.122D-03. It= 6 PL= 0.663D-03 DiagD=F ESCF= -1.370219 Diff=-0.371D-03 RMSDP= 0.120D-03. It= 7 PL= 0.821D-04 DiagD=F ESCF= -1.370444 Diff=-0.225D-03 RMSDP= 0.172D-04. It= 8 PL= 0.281D-04 DiagD=F ESCF= -1.370346 Diff= 0.980D-04 RMSDP= 0.124D-04. It= 9 PL= 0.204D-04 DiagD=F ESCF= -1.370349 Diff=-0.245D-05 RMSDP= 0.196D-04. It= 10 PL= 0.944D-05 DiagD=F ESCF= -1.370353 Diff=-0.424D-05 RMSDP= 0.447D-05. It= 11 PL= 0.857D-05 DiagD=F ESCF= -1.370351 Diff= 0.152D-05 RMSDP= 0.339D-05. 3-point extrapolation. It= 12 PL= 0.620D-05 DiagD=F ESCF= -1.370352 Diff=-0.180D-06 RMSDP= 0.937D-05. It= 13 PL= 0.252D-04 DiagD=F ESCF= -1.370352 Diff=-0.686D-07 RMSDP= 0.386D-05. It= 14 PL= 0.652D-05 DiagD=F ESCF= -1.370352 Diff= 0.140D-06 RMSDP= 0.292D-05. It= 15 PL= 0.510D-05 DiagD=F ESCF= -1.370352 Diff=-0.133D-06 RMSDP= 0.952D-05. It= 16 PL= 0.939D-06 DiagD=F ESCF= -1.370352 Diff=-0.798D-06 RMSDP= 0.110D-06. It= 17 PL= 0.585D-06 DiagD=F ESCF= -1.370352 Diff= 0.617D-06 RMSDP= 0.804D-07. Energy= -0.050360490191 NIter= 18. Dipole moment= 2.057331 -0.015253 -0.720645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273121 0.000341637 -0.000404813 2 6 -0.000580471 -0.000046597 -0.000456628 3 1 0.000125291 -0.000355062 0.000423925 4 1 -0.000055536 -0.000106197 0.001323160 5 6 0.000162957 -0.000200859 0.000258773 6 8 -0.000003082 0.000069157 -0.000409337 7 6 -0.000683307 0.000674998 -0.000309142 8 8 0.000347491 -0.000251141 -0.000772893 9 8 -0.000018192 0.000027517 0.000983051 10 6 0.000032717 0.000249356 0.000378650 11 6 -0.000435982 -0.000340406 -0.000469313 12 6 0.000489658 -0.000045133 -0.000885160 13 6 -0.000005796 0.000868891 0.001054801 14 6 -0.000105153 -0.000937298 -0.000832637 15 6 -0.000043009 0.000684624 -0.000799266 16 1 0.000050301 0.000089739 0.000051472 17 1 0.000009294 0.000019752 0.000005155 18 1 0.000005815 0.000026250 0.000032488 19 1 -0.000102733 -0.000139023 -0.000237253 20 1 0.000766988 -0.000472968 0.001054357 21 1 -0.000085899 -0.000092866 -0.000015922 22 1 -0.000113315 -0.000100730 0.000028486 23 1 -0.000031158 0.000036360 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323160 RMS 0.000457594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000779641 RMS 0.000264597 Search for a saddle point. Step number 36 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.08164 -0.00014 0.01000 0.01299 0.01429 Eigenvalues --- 0.01628 0.02021 0.02232 0.02443 0.02577 Eigenvalues --- 0.02998 0.03374 0.03567 0.04340 0.04403 Eigenvalues --- 0.05587 0.06198 0.06841 0.07441 0.08056 Eigenvalues --- 0.08451 0.09473 0.10200 0.10348 0.10784 Eigenvalues --- 0.11230 0.11396 0.11729 0.11988 0.14935 Eigenvalues --- 0.15517 0.16958 0.17767 0.20253 0.22339 Eigenvalues --- 0.24962 0.27158 0.29097 0.32370 0.32945 Eigenvalues --- 0.33098 0.33898 0.35238 0.35510 0.35927 Eigenvalues --- 0.36729 0.37065 0.37727 0.39349 0.42020 Eigenvalues --- 0.42942 0.44736 0.48178 0.49909 0.52304 Eigenvalues --- 0.62471 0.69810 0.75527 0.85296 1.09303 Eigenvalues --- 1.21371 1.27757 1.838971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16879 0.00007 0.00127 0.01099 -0.00035 R6 R7 R8 R9 R10 1 0.31355 0.33942 -0.00547 0.01579 0.09384 R11 R12 R13 R14 R15 1 -0.00130 -0.00861 -0.10905 -0.13022 -0.01742 R16 R17 R18 R19 R20 1 -0.00654 0.15110 0.00133 -0.12830 0.00146 R21 R22 R23 R24 R25 1 -0.03518 -0.00571 0.01316 0.01836 0.00359 R26 R27 A1 A2 A3 1 0.00545 -0.00686 0.07132 0.02405 0.01416 A4 A5 A6 A7 A8 1 0.03336 0.04101 0.03804 0.02606 -0.03174 A9 A10 A11 A12 A13 1 0.00547 0.02292 -0.03517 -0.04018 0.01222 A14 A15 A16 A17 A18 1 -0.00492 0.05362 0.00059 -0.01878 0.03996 A19 A20 A21 A22 A23 1 0.03945 0.05063 0.01516 -0.05877 0.05691 A24 A25 A26 A27 A28 1 -0.06016 0.01061 -0.02144 0.03957 0.03641 A29 A30 A31 A32 A33 1 0.05953 0.05280 -0.05481 -0.04464 -0.03473 A34 A35 A36 A37 A38 1 0.01905 0.05154 -0.03421 0.04180 -0.04121 A39 A40 A41 D1 D2 1 -0.01984 -0.00261 0.18800 -0.03154 -0.26222 D3 D4 D5 D6 D7 1 0.19168 -0.03900 -0.07651 -0.00924 0.15158 D8 D9 D10 D11 D12 1 0.21886 0.07931 0.07512 0.03357 -0.13400 D13 D14 D15 D16 D17 1 -0.13819 -0.17974 0.05639 0.10933 -0.08050 D18 D19 D20 D21 D22 1 -0.08369 -0.10404 -0.07320 -0.05065 -0.04054 D23 D24 D25 D26 D27 1 -0.18042 -0.13956 0.00042 0.04129 0.16468 D28 D29 D30 D31 D32 1 0.12143 0.12110 -0.00883 -0.05209 -0.05242 D33 D34 D35 D36 D37 1 0.00774 0.05667 -0.04036 0.00857 0.17410 D38 D39 D40 D41 D42 1 0.01613 0.13224 -0.02572 -0.17650 -0.15173 D43 D44 D45 D46 D47 1 -0.13184 -0.02402 0.00075 0.02064 0.00978 D48 D49 D50 D51 D52 1 0.04844 0.08686 -0.06777 -0.02911 0.00930 D53 D54 D55 D56 D57 1 -0.04553 -0.00687 0.03154 -0.07150 0.00970 D58 1 -0.04428 RFO step: Lambda0=1.010057265D-06 Lambda=-3.75710141D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.03199147 RMS(Int)= 0.00060355 Iteration 2 RMS(Cart)= 0.00100847 RMS(Int)= 0.00013494 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00013494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 -0.00037 0.00000 -0.00382 -0.00381 2.66050 R2 2.06546 -0.00018 0.00000 -0.00141 -0.00143 2.06403 R3 2.81076 -0.00004 0.00000 -0.00396 -0.00399 2.80676 R4 2.06621 -0.00028 0.00000 0.00138 0.00132 2.06753 R5 2.81443 0.00016 0.00000 0.00246 0.00248 2.81692 R6 4.59411 -0.00066 0.00000 0.02004 0.02010 4.61421 R7 4.61173 -0.00065 0.00000 0.00797 0.00809 4.61982 R8 2.30644 -0.00003 0.00000 -0.00012 -0.00012 2.30632 R9 2.66503 -0.00028 0.00000 0.00246 0.00243 2.66746 R10 4.61027 -0.00005 0.00000 -0.08154 -0.08156 4.52871 R11 2.30599 0.00048 0.00000 0.00060 0.00060 2.30659 R12 2.66335 -0.00008 0.00000 -0.00145 -0.00144 2.66192 R13 4.48545 0.00076 0.00000 0.04504 0.04488 4.53033 R14 2.63372 -0.00027 0.00000 -0.00409 -0.00408 2.62965 R15 2.81537 -0.00023 0.00000 -0.00126 -0.00130 2.81407 R16 2.08266 -0.00006 0.00000 0.00019 0.00019 2.08285 R17 2.64005 0.00030 0.00000 0.00389 0.00399 2.64404 R18 2.07771 0.00001 0.00000 0.00021 0.00021 2.07792 R19 2.63485 -0.00025 0.00000 -0.00331 -0.00323 2.63161 R20 2.07778 0.00002 0.00000 -0.00032 -0.00032 2.07747 R21 2.81541 0.00012 0.00000 -0.00061 -0.00054 2.81487 R22 2.08305 -0.00004 0.00000 0.00018 0.00018 2.08323 R23 2.87593 0.00027 0.00000 0.00177 0.00166 2.87759 R24 2.12441 -0.00002 0.00000 0.00229 0.00224 2.12665 R25 2.12699 -0.00001 0.00000 -0.00078 -0.00078 2.12621 R26 2.12768 0.00001 0.00000 -0.00004 -0.00004 2.12764 R27 2.12374 0.00010 0.00000 0.00055 0.00054 2.12428 A1 2.19791 -0.00008 0.00000 -0.00025 -0.00029 2.19762 A2 1.86818 0.00009 0.00000 0.00094 0.00092 1.86909 A3 2.10334 -0.00003 0.00000 0.00554 0.00553 2.10887 A4 2.19642 -0.00018 0.00000 -0.00568 -0.00575 2.19067 A5 1.86682 -0.00004 0.00000 0.00162 0.00163 1.86845 A6 2.09804 0.00016 0.00000 -0.00449 -0.00456 2.09348 A7 2.35482 -0.00001 0.00000 0.00263 0.00264 2.35745 A8 1.90311 -0.00002 0.00000 -0.00073 -0.00075 1.90236 A9 2.02525 0.00003 0.00000 -0.00189 -0.00188 2.02337 A10 2.35303 0.00026 0.00000 0.00186 0.00177 2.35480 A11 1.90276 -0.00009 0.00000 -0.00297 -0.00303 1.89974 A12 1.61474 0.00037 0.00000 0.00645 0.00615 1.62089 A13 2.02737 -0.00017 0.00000 0.00110 0.00125 2.02862 A14 1.54375 -0.00013 0.00000 -0.03280 -0.03263 1.51112 A15 1.54324 -0.00009 0.00000 0.03483 0.03497 1.57821 A16 1.88379 0.00006 0.00000 0.00120 0.00123 1.88502 A17 2.08622 0.00040 0.00000 0.01196 0.01159 2.09781 A18 2.10568 -0.00022 0.00000 -0.00437 -0.00431 2.10136 A19 2.02350 -0.00006 0.00000 -0.00018 -0.00009 2.02342 A20 2.06122 -0.00003 0.00000 0.00334 0.00318 2.06440 A21 2.10835 0.00002 0.00000 -0.00132 -0.00125 2.10710 A22 2.10093 0.00003 0.00000 -0.00191 -0.00181 2.09912 A23 2.06224 -0.00019 0.00000 -0.00367 -0.00376 2.05848 A24 2.10038 0.00011 0.00000 0.00006 0.00010 2.10048 A25 2.10732 0.00012 0.00000 0.00343 0.00348 2.11080 A26 2.08717 0.00062 0.00000 0.00265 0.00239 2.08956 A27 2.10212 -0.00019 0.00000 -0.00004 0.00008 2.10220 A28 2.02182 -0.00027 0.00000 -0.00205 -0.00192 2.01990 A29 1.98410 -0.00037 0.00000 -0.00104 -0.00146 1.98265 A30 1.91932 -0.00014 0.00000 -0.00290 -0.00282 1.91650 A31 1.87643 0.00000 0.00000 -0.00174 -0.00161 1.87482 A32 1.91180 0.00063 0.00000 -0.00083 -0.00069 1.91111 A33 1.90803 0.00003 0.00000 0.00289 0.00299 1.91102 A34 1.85975 -0.00014 0.00000 0.00402 0.00400 1.86375 A35 1.97873 0.00010 0.00000 0.00116 0.00057 1.97930 A36 1.87320 0.00000 0.00000 0.00382 0.00404 1.87724 A37 1.92287 -0.00007 0.00000 0.00032 0.00047 1.92335 A38 1.90669 -0.00011 0.00000 0.00106 0.00119 1.90788 A39 1.91935 0.00014 0.00000 -0.00034 -0.00015 1.91920 A40 1.85852 -0.00007 0.00000 -0.00642 -0.00650 1.85202 A41 1.89489 -0.00078 0.00000 -0.02603 -0.02675 1.86815 D1 -0.02158 0.00022 0.00000 -0.04068 -0.04064 -0.06222 D2 -2.64611 0.00028 0.00000 -0.02306 -0.02309 -2.66920 D3 2.62071 0.00019 0.00000 -0.02633 -0.02629 2.59443 D4 -0.00382 0.00024 0.00000 -0.00871 -0.00874 -0.01255 D5 3.13238 0.00022 0.00000 0.01211 0.01208 -3.13873 D6 -0.00514 -0.00009 0.00000 0.01098 0.01104 0.00590 D7 -0.47600 0.00017 0.00000 0.02362 0.02364 -0.45236 D8 2.66966 -0.00014 0.00000 0.02250 0.02260 2.69226 D9 -3.12152 -0.00055 0.00000 0.00453 0.00461 -3.11691 D10 0.01159 -0.00032 0.00000 0.00374 0.00370 0.01529 D11 -1.54519 -0.00035 0.00000 -0.03523 -0.03528 -1.58047 D12 0.50221 -0.00038 0.00000 0.02153 0.02156 0.52376 D13 -2.64787 -0.00015 0.00000 0.02073 0.02065 -2.62722 D14 2.07853 -0.00018 0.00000 -0.01824 -0.01833 2.06021 D15 0.01241 -0.00011 0.00000 -0.00858 -0.00867 0.00374 D16 -3.12597 -0.00036 0.00000 -0.00948 -0.00950 -3.13547 D17 -0.01479 0.00027 0.00000 0.00317 0.00324 -0.01155 D18 3.12010 0.00045 0.00000 0.00255 0.00253 3.12263 D19 1.59300 0.00063 0.00000 0.02201 0.02172 1.61471 D20 0.04646 -0.00044 0.00000 0.05297 0.05303 0.09950 D21 2.39914 -0.00019 0.00000 0.05372 0.05396 2.45310 D22 -1.85548 -0.00035 0.00000 0.05475 0.05441 -1.80107 D23 0.60301 -0.00038 0.00000 -0.01504 -0.01514 0.58786 D24 -2.70844 -0.00025 0.00000 -0.01446 -0.01454 -2.72298 D25 -2.94138 -0.00008 0.00000 0.00600 0.00593 -2.93545 D26 0.03035 0.00004 0.00000 0.00659 0.00654 0.03689 D27 -0.59413 0.00035 0.00000 0.05599 0.05604 -0.53809 D28 1.51297 0.00027 0.00000 0.06067 0.06068 1.57366 D29 -2.75348 0.00014 0.00000 0.05534 0.05546 -2.69802 D30 2.93188 0.00011 0.00000 0.03702 0.03698 2.96885 D31 -1.24420 0.00003 0.00000 0.04170 0.04162 -1.20258 D32 0.77253 -0.00010 0.00000 0.03637 0.03640 0.80892 D33 0.00921 -0.00010 0.00000 -0.01644 -0.01650 -0.00730 D34 2.97800 0.00012 0.00000 -0.01732 -0.01732 2.96068 D35 -2.96328 -0.00022 0.00000 -0.01708 -0.01716 -2.98044 D36 0.00552 0.00000 0.00000 -0.01796 -0.01798 -0.01246 D37 -0.60277 0.00046 0.00000 0.00769 0.00773 -0.59504 D38 2.95395 0.00006 0.00000 0.00662 0.00667 2.96062 D39 2.71233 0.00024 0.00000 0.00892 0.00891 2.72124 D40 -0.01413 -0.00016 0.00000 0.00786 0.00785 -0.00628 D41 0.55958 -0.00043 0.00000 0.03455 0.03455 0.59413 D42 2.71022 0.00001 0.00000 0.03050 0.03047 2.74069 D43 -1.55484 -0.00023 0.00000 0.03279 0.03284 -1.52200 D44 -2.97868 -0.00005 0.00000 0.03597 0.03597 -2.94271 D45 -0.82804 0.00040 0.00000 0.03192 0.03188 -0.79616 D46 1.19009 0.00016 0.00000 0.03421 0.03425 1.22434 D47 0.02359 0.00008 0.00000 -0.06073 -0.06069 -0.03709 D48 -2.06449 0.00010 0.00000 -0.06706 -0.06701 -2.13150 D49 2.18487 0.00017 0.00000 -0.05973 -0.05977 2.12510 D50 -2.13115 0.00005 0.00000 -0.05557 -0.05545 -2.18660 D51 2.06395 0.00007 0.00000 -0.06191 -0.06177 2.00217 D52 0.03012 0.00014 0.00000 -0.05457 -0.05453 -0.02441 D53 2.12025 -0.00015 0.00000 -0.06159 -0.06158 2.05866 D54 0.03216 -0.00013 0.00000 -0.06792 -0.06791 -0.03575 D55 -2.00167 -0.00006 0.00000 -0.06059 -0.06066 -2.06233 D56 -0.71362 -0.00039 0.00000 -0.03785 -0.03764 -0.75126 D57 1.47883 -0.00052 0.00000 -0.04178 -0.04193 1.43690 D58 -2.74225 -0.00024 0.00000 -0.03654 -0.03650 -2.77875 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.134025 0.001800 NO RMS Displacement 0.032444 0.001200 NO Predicted change in Energy=-9.943938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715879 1.357362 -0.221471 2 6 0 0.690001 1.307509 -0.277420 3 1 0 -1.339723 2.200338 -0.526745 4 1 0 1.337919 2.088567 -0.686298 5 6 0 -1.207535 -0.038476 -0.347777 6 8 0 -2.306370 -0.569287 -0.365343 7 6 0 1.071221 -0.126377 -0.421202 8 8 0 2.127120 -0.734411 -0.493458 9 8 0 -0.100855 -0.906212 -0.469411 10 6 0 -1.276266 1.709705 1.864349 11 6 0 -0.601404 2.926517 1.882684 12 6 0 0.795484 2.911085 1.804356 13 6 0 1.430779 1.674634 1.721317 14 6 0 0.856531 0.499871 2.434737 15 6 0 -0.665186 0.504825 2.490752 16 1 0 -2.369685 1.680349 1.728664 17 1 0 -1.150912 3.875100 1.797116 18 1 0 1.353236 3.844952 1.645074 19 1 0 2.506414 1.613816 1.487671 20 1 0 1.211469 -0.451632 1.949833 21 1 0 -0.998336 0.475000 3.565818 22 1 0 -1.069852 -0.428657 2.012725 23 1 0 1.270771 0.505580 3.480831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407876 0.000000 3 H 1.092237 2.231387 0.000000 4 H 2.229083 1.094089 2.684719 0.000000 5 C 1.485276 2.327503 2.249843 3.334403 0.000000 6 O 2.502466 3.536712 2.937904 4.521951 1.220453 7 C 2.331330 1.490648 3.352222 2.246638 2.281633 8 O 3.540075 2.506276 4.542340 2.937555 3.409615 9 O 2.358706 2.358574 3.344956 3.329535 1.411560 10 C 2.188338 2.935156 2.441736 3.671961 2.820348 11 C 2.627322 2.992485 2.622556 3.326079 3.759460 12 C 2.966859 2.629900 3.240109 2.678456 4.164574 13 C 2.912599 2.162980 3.606360 2.444703 3.765183 14 C 3.203624 2.834749 4.060233 3.535045 3.506076 15 C 2.843509 3.184903 3.526337 4.076066 2.940504 16 H 2.577289 3.677643 2.533393 4.443535 2.935397 17 H 3.256218 3.779575 2.870682 3.943770 4.463167 18 H 3.735416 3.251843 3.830612 2.918976 5.060635 19 H 3.656516 2.551221 4.381170 2.513346 4.460085 20 H 3.420774 2.885682 4.435647 3.663030 3.361739 21 H 3.898962 4.279490 4.454482 5.112942 3.952676 22 H 2.882151 3.369884 3.665153 4.406643 2.396490 23 H 4.287115 3.886494 5.074204 4.458175 4.593064 6 7 8 9 10 6 O 0.000000 7 C 3.406965 0.000000 8 O 4.438413 1.220593 0.000000 9 O 2.233528 1.408626 2.234718 0.000000 10 C 3.350588 3.755747 4.807909 3.697438 0.000000 11 C 4.492347 4.174414 5.147163 4.524678 1.391549 12 C 5.142187 3.775621 4.510304 4.532681 2.395634 13 C 4.832765 2.821934 3.345686 3.715637 2.711049 14 C 4.357463 2.931665 3.422305 3.365669 2.517512 15 C 3.464748 3.448623 4.270619 3.327470 1.489139 16 H 3.074042 4.441398 5.566879 4.082820 1.102196 17 H 5.075815 5.086318 6.102443 5.394507 2.170063 18 H 6.076183 4.485586 5.113001 5.399906 3.394355 19 H 5.600222 2.954969 3.095626 4.120504 3.802598 20 H 4.212965 2.397345 2.624509 2.789548 3.296591 21 H 4.272647 4.532223 5.263921 4.358474 2.120552 22 H 2.684019 3.255697 4.073704 2.707030 2.153419 23 H 5.361373 3.957910 4.250398 4.413493 3.248127 11 12 13 14 15 11 C 0.000000 12 C 1.399168 0.000000 13 C 2.392284 1.392590 0.000000 14 C 2.884259 2.493002 1.489563 0.000000 15 C 2.497681 2.897376 2.520626 1.522756 0.000000 16 H 2.168749 3.396872 3.800476 3.507212 2.206344 17 H 1.099586 2.172057 3.393070 3.978512 3.475028 18 H 2.172694 1.099347 2.173040 3.472729 3.993200 19 H 3.396727 2.170364 1.102397 2.204523 3.506434 20 H 3.834438 3.391471 2.149727 1.125376 2.174681 21 H 3.000072 3.500722 3.277485 2.172670 1.125898 22 H 3.390213 3.831028 3.280535 2.179727 1.124123 23 H 3.452543 2.970341 2.118533 1.125140 2.174439 16 17 18 19 20 16 H 0.000000 17 H 2.511380 0.000000 18 H 4.307277 2.508940 0.000000 19 H 4.882504 4.311055 2.516458 0.000000 20 H 4.173598 4.932016 4.309711 2.481240 0.000000 21 H 2.590097 3.835658 4.536048 4.230706 2.890207 22 H 2.493624 4.309917 4.926485 4.151753 2.282304 23 H 4.207504 4.478070 3.811589 2.593779 1.806579 21 22 23 21 H 0.000000 22 H 1.798279 0.000000 23 H 2.270904 2.916616 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 0.293484 -0.712488 -1.103322 2 6 0 0.287550 0.695324 -1.115328 3 1 0 -0.078742 -1.361550 -1.899028 4 1 0 -0.041689 1.322444 -1.949206 5 6 0 1.427075 -1.136902 -0.242574 6 8 0 1.889587 -2.209774 0.110318 7 6 0 1.410891 1.144673 -0.244568 8 8 0 1.843764 2.228401 0.113205 9 8 0 2.080333 0.010827 0.255898 10 6 0 -1.351491 -1.363425 0.184762 11 6 0 -2.291317 -0.744248 -0.633623 12 6 0 -2.306645 0.653877 -0.685434 13 6 0 -1.383386 1.345926 0.094289 14 6 0 -0.978088 0.798720 1.419089 15 6 0 -0.932779 -0.722751 1.462164 16 1 0 -1.175147 -2.448810 0.109414 17 1 0 -2.894470 -1.331765 -1.340815 18 1 0 -2.912220 1.175131 -1.440508 19 1 0 -1.241471 2.430984 -0.039082 20 1 0 0.026613 1.212865 1.711547 21 1 0 -1.623668 -1.093133 2.270333 22 1 0 0.097533 -1.068010 1.750097 23 1 0 -1.717966 1.173980 2.179156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176951 0.8863940 0.6792656 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 425.1331428385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 229.114738 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.153D+00 DiagD=T ESCF= 47.088602 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.525D-01 DiagD=T ESCF= 8.005914 Diff=-0.391D+02 RMSDP= 0.254D-01. It= 4 PL= 0.344D-01 DiagD=F ESCF= -3.161057 Diff=-0.112D+02 RMSDP= 0.589D-02. It= 5 PL= 0.126D-01 DiagD=F ESCF= -1.187873 Diff= 0.197D+01 RMSDP= 0.252D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.311725 Diff=-0.124D+00 RMSDP= 0.338D-02. It= 7 PL= 0.365D-02 DiagD=F ESCF= -1.452029 Diff=-0.140D+00 RMSDP= 0.294D-03. It= 8 PL= 0.139D-02 DiagD=F ESCF= -1.367502 Diff= 0.845D-01 RMSDP= 0.188D-03. It= 9 PL= 0.846D-03 DiagD=F ESCF= -1.368143 Diff=-0.642D-03 RMSDP= 0.247D-03. It= 10 PL= 0.194D-03 DiagD=F ESCF= -1.368860 Diff=-0.716D-03 RMSDP= 0.374D-04. It= 11 PL= 0.913D-04 DiagD=F ESCF= -1.368484 Diff= 0.375D-03 RMSDP= 0.231D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= -1.368493 Diff=-0.887D-05 RMSDP= 0.379D-04. It= 13 PL= 0.165D-04 DiagD=F ESCF= -1.368509 Diff=-0.155D-04 RMSDP= 0.678D-05. It= 14 PL= 0.122D-04 DiagD=F ESCF= -1.368502 Diff= 0.735D-05 RMSDP= 0.450D-05. It= 15 PL= 0.821D-05 DiagD=F ESCF= -1.368502 Diff=-0.311D-06 RMSDP= 0.901D-05. It= 16 PL= 0.167D-05 DiagD=F ESCF= -1.368503 Diff=-0.802D-06 RMSDP= 0.126D-05. It= 17 PL= 0.231D-05 DiagD=F ESCF= -1.368502 Diff= 0.439D-06 RMSDP= 0.775D-06. It= 18 PL= 0.146D-05 DiagD=F ESCF= -1.368502 Diff=-0.942D-08 RMSDP= 0.144D-05. It= 19 PL= 0.355D-06 DiagD=F ESCF= -1.368502 Diff=-0.212D-07 RMSDP= 0.250D-06. 4-point extrapolation. It= 20 PL= 0.461D-06 DiagD=F ESCF= -1.368502 Diff= 0.102D-07 RMSDP= 0.161D-06. It= 21 PL= 0.365D-06 DiagD=F ESCF= -1.368502 Diff= 0.758D-09 RMSDP= 0.743D-06. It= 22 PL= 0.221D-06 DiagD=F ESCF= -1.368502 Diff=-0.586D-08 RMSDP= 0.666D-07. Energy= -0.050292515078 NIter= 23. Dipole moment= -2.048257 -0.014508 -0.718167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358860 -0.000101251 -0.001334787 2 6 0.001380377 -0.000256159 -0.002686495 3 1 -0.000345346 -0.000240268 0.000231682 4 1 0.000202914 -0.000051725 0.002228905 5 6 0.000219635 -0.001510594 -0.000233759 6 8 -0.000185699 0.000071532 -0.000356867 7 6 -0.000878197 0.000916694 0.000088198 8 8 -0.000411348 0.000285621 -0.000746715 9 8 -0.000445816 -0.000480118 0.000653979 10 6 -0.000465079 0.000203697 0.000516794 11 6 0.000939510 0.000962683 0.000442555 12 6 -0.001487917 0.000179766 0.000100547 13 6 0.001709894 0.000836028 0.001013010 14 6 -0.000888703 -0.001367331 -0.001935998 15 6 0.000642340 0.000647304 0.000202698 16 1 -0.000089289 -0.000206892 0.000080413 17 1 0.000039451 0.000038193 -0.000185860 18 1 0.000012884 -0.000009965 0.000274452 19 1 0.000058489 -0.000065444 -0.000135442 20 1 0.000425262 0.000099053 0.001462832 21 1 0.000156905 0.000385717 0.000058797 22 1 -0.000095060 -0.000146699 0.000159543 23 1 -0.000136347 -0.000189845 0.000101517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686495 RMS 0.000777661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003070163 RMS 0.000798189 Search for a saddle point. Step number 37 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.08041 0.00123 0.00950 0.01274 0.01454 Eigenvalues --- 0.01626 0.02039 0.02172 0.02335 0.02456 Eigenvalues --- 0.03009 0.03385 0.03618 0.04285 0.04410 Eigenvalues --- 0.05586 0.06195 0.06832 0.07431 0.08032 Eigenvalues --- 0.08455 0.09463 0.10170 0.10369 0.10791 Eigenvalues --- 0.11255 0.11392 0.11709 0.11937 0.14866 Eigenvalues --- 0.15498 0.16905 0.17736 0.20204 0.22244 Eigenvalues --- 0.24897 0.27151 0.29089 0.32339 0.32703 Eigenvalues --- 0.33085 0.33811 0.35229 0.35409 0.35915 Eigenvalues --- 0.36722 0.37052 0.37698 0.39324 0.42003 Eigenvalues --- 0.42969 0.44666 0.47574 0.49817 0.52179 Eigenvalues --- 0.62246 0.69852 0.75292 0.84738 1.08882 Eigenvalues --- 1.21284 1.27731 1.800541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17087 -0.00035 0.00177 0.01248 -0.00033 R6 R7 R8 R9 R10 1 0.29901 0.33993 -0.00551 0.01764 0.07248 R11 R12 R13 R14 R15 1 -0.00104 -0.00934 -0.07084 -0.13205 -0.01786 R16 R17 R18 R19 R20 1 -0.00654 0.15281 0.00126 -0.12761 0.00149 R21 R22 R23 R24 R25 1 -0.03632 -0.00528 0.01421 0.02075 0.00413 R26 R27 A1 A2 A3 1 0.00540 -0.00825 0.07760 0.02312 0.01227 A4 A5 A6 A7 A8 1 0.03232 0.04289 0.04086 0.02638 -0.03190 A9 A10 A11 A12 A13 1 0.00538 0.02188 -0.03630 -0.02911 0.01434 A14 A15 A16 A17 A18 1 -0.02521 0.06242 0.00081 -0.02093 0.04165 A19 A20 A21 A22 A23 1 0.03926 0.04880 0.01605 -0.05962 0.05607 A24 A25 A26 A27 A28 1 -0.06140 0.01139 -0.02329 0.03919 0.03553 A29 A30 A31 A32 A33 1 0.05825 0.06227 -0.05540 -0.04667 -0.03542 A34 A35 A36 A37 A38 1 0.01439 0.05054 -0.03534 0.03852 -0.04159 A39 A40 A41 D1 D2 1 -0.01738 0.00075 0.16267 -0.05170 -0.28172 D3 D4 D5 D6 D7 1 0.18474 -0.04528 -0.07720 -0.01377 0.16639 D8 D9 D10 D11 D12 1 0.22982 0.10017 0.08988 0.03592 -0.11133 D13 D14 D15 D16 D17 1 -0.12162 -0.17557 0.07049 0.12025 -0.09782 D18 D19 D20 D21 D22 1 -0.10583 -0.10817 -0.07063 -0.04799 -0.03702 D23 D24 D25 D26 D27 1 -0.17621 -0.14711 0.01355 0.04265 0.17239 D28 D29 D30 D31 D32 1 0.12730 0.12869 -0.01049 -0.05559 -0.05419 D33 D34 D35 D36 D37 1 -0.00011 0.04023 -0.03660 0.00373 0.17006 D38 D39 D40 D41 D42 1 0.02004 0.13702 -0.01300 -0.16048 -0.13280 D43 D44 D45 D46 D47 1 -0.11378 -0.01560 0.01208 0.03109 -0.01089 D48 D49 D50 D51 D52 1 0.03015 0.06310 -0.09801 -0.05697 -0.02402 D53 D54 D55 D56 D57 1 -0.06817 -0.02713 0.00582 -0.07455 0.00988 D58 1 -0.04903 RFO step: Lambda0=4.261884690D-05 Lambda=-2.40529239D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01919611 RMS(Int)= 0.00020842 Iteration 2 RMS(Cart)= 0.00031556 RMS(Int)= 0.00004858 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66050 0.00153 0.00000 0.00267 0.00267 2.66317 R2 2.06403 -0.00043 0.00000 0.00096 0.00096 2.06499 R3 2.80676 0.00043 0.00000 0.00308 0.00307 2.80983 R4 2.06753 -0.00094 0.00000 -0.00108 -0.00109 2.06643 R5 2.81692 -0.00104 0.00000 -0.00187 -0.00186 2.81506 R6 4.61421 0.00085 0.00000 -0.01503 -0.01504 4.59917 R7 4.61982 0.00042 0.00000 -0.01200 -0.01196 4.60786 R8 2.30632 0.00014 0.00000 0.00006 0.00006 2.30638 R9 2.66746 -0.00157 0.00000 -0.00157 -0.00159 2.66587 R10 4.52871 0.00013 0.00000 0.05408 0.05413 4.58284 R11 2.30659 -0.00045 0.00000 -0.00044 -0.00044 2.30615 R12 2.66192 0.00059 0.00000 0.00084 0.00084 2.66276 R13 4.53033 0.00060 0.00000 -0.01930 -0.01938 4.51094 R14 2.62965 0.00049 0.00000 0.00319 0.00319 2.63283 R15 2.81407 0.00077 0.00000 0.00100 0.00095 2.81502 R16 2.08285 0.00008 0.00000 -0.00008 -0.00008 2.08277 R17 2.64404 -0.00094 0.00000 -0.00309 -0.00306 2.64099 R18 2.07792 0.00003 0.00000 -0.00018 -0.00018 2.07774 R19 2.63161 0.00082 0.00000 0.00236 0.00239 2.63401 R20 2.07747 -0.00004 0.00000 0.00024 0.00024 2.07771 R21 2.81487 0.00125 0.00000 0.00087 0.00091 2.81577 R22 2.08323 0.00009 0.00000 -0.00023 -0.00023 2.08300 R23 2.87759 -0.00013 0.00000 -0.00104 -0.00108 2.87651 R24 2.12665 0.00089 0.00000 -0.00241 -0.00243 2.12422 R25 2.12621 0.00004 0.00000 0.00073 0.00073 2.12693 R26 2.12764 0.00000 0.00000 0.00018 0.00018 2.12782 R27 2.12428 0.00013 0.00000 -0.00031 -0.00030 2.12398 A1 2.19762 0.00013 0.00000 0.00095 0.00092 2.19854 A2 1.86909 0.00067 0.00000 -0.00070 -0.00070 1.86839 A3 2.10887 -0.00052 0.00000 -0.00427 -0.00427 2.10459 A4 2.19067 0.00054 0.00000 0.00385 0.00379 2.19446 A5 1.86845 -0.00125 0.00000 -0.00114 -0.00115 1.86730 A6 2.09348 0.00105 0.00000 0.00578 0.00571 2.09919 A7 2.35745 0.00014 0.00000 -0.00194 -0.00194 2.35552 A8 1.90236 -0.00052 0.00000 0.00051 0.00050 1.90286 A9 2.02337 0.00038 0.00000 0.00143 0.00144 2.02480 A10 2.35480 0.00052 0.00000 -0.00102 -0.00105 2.35375 A11 1.89974 0.00073 0.00000 0.00233 0.00231 1.90205 A12 1.62089 -0.00207 0.00000 -0.00450 -0.00456 1.61633 A13 2.02862 -0.00125 0.00000 -0.00130 -0.00126 2.02735 A14 1.51112 0.00076 0.00000 0.01880 0.01885 1.52997 A15 1.57821 0.00129 0.00000 -0.01910 -0.01912 1.55909 A16 1.88502 0.00037 0.00000 -0.00093 -0.00091 1.88411 A17 2.09781 -0.00015 0.00000 -0.00846 -0.00863 2.08919 A18 2.10136 0.00018 0.00000 0.00319 0.00320 2.10456 A19 2.02342 -0.00009 0.00000 -0.00005 -0.00001 2.02341 A20 2.06440 -0.00023 0.00000 -0.00263 -0.00271 2.06169 A21 2.10710 0.00017 0.00000 0.00090 0.00093 2.10803 A22 2.09912 0.00006 0.00000 0.00130 0.00134 2.10046 A23 2.05848 0.00063 0.00000 0.00269 0.00266 2.06114 A24 2.10048 -0.00028 0.00000 0.00014 0.00015 2.10064 A25 2.11080 -0.00031 0.00000 -0.00265 -0.00263 2.10817 A26 2.08956 -0.00011 0.00000 -0.00192 -0.00202 2.08754 A27 2.10220 -0.00001 0.00000 0.00036 0.00040 2.10260 A28 2.01990 0.00008 0.00000 0.00196 0.00201 2.02190 A29 1.98265 -0.00060 0.00000 0.00019 0.00001 1.98266 A30 1.91650 0.00011 0.00000 0.00009 0.00015 1.91665 A31 1.87482 -0.00033 0.00000 -0.00003 0.00001 1.87483 A32 1.91111 0.00174 0.00000 0.00529 0.00532 1.91643 A33 1.91102 0.00001 0.00000 -0.00463 -0.00457 1.90645 A34 1.86375 -0.00102 0.00000 -0.00117 -0.00119 1.86256 A35 1.97930 0.00058 0.00000 0.00048 0.00025 1.97955 A36 1.87724 -0.00043 0.00000 -0.00287 -0.00280 1.87443 A37 1.92335 -0.00001 0.00000 0.00004 0.00010 1.92345 A38 1.90788 -0.00011 0.00000 -0.00299 -0.00293 1.90495 A39 1.91920 -0.00024 0.00000 0.00096 0.00103 1.92022 A40 1.85202 0.00017 0.00000 0.00454 0.00452 1.85654 A41 1.86815 0.00230 0.00000 0.01502 0.01485 1.88300 D1 -0.06222 0.00028 0.00000 0.03225 0.03227 -0.02995 D2 -2.66920 -0.00058 0.00000 0.01486 0.01487 -2.65433 D3 2.59443 0.00075 0.00000 0.02252 0.02255 2.61697 D4 -0.01255 -0.00011 0.00000 0.00513 0.00514 -0.00741 D5 -3.13873 -0.00008 0.00000 -0.00488 -0.00489 3.13957 D6 0.00590 0.00042 0.00000 -0.00467 -0.00468 0.00122 D7 -0.45236 0.00055 0.00000 -0.01234 -0.01232 -0.46469 D8 2.69226 0.00105 0.00000 -0.01213 -0.01211 2.68015 D9 -3.11691 0.00006 0.00000 -0.00439 -0.00436 -3.12128 D10 0.01529 -0.00024 0.00000 -0.00396 -0.00399 0.01130 D11 -1.58047 -0.00093 0.00000 0.01766 0.01769 -1.56278 D12 0.52376 -0.00061 0.00000 -0.02008 -0.02009 0.50368 D13 -2.62722 -0.00091 0.00000 -0.01966 -0.01971 -2.64693 D14 2.06021 -0.00160 0.00000 0.00197 0.00197 2.06218 D15 0.00374 -0.00057 0.00000 0.00215 0.00215 0.00589 D16 -3.13547 -0.00017 0.00000 0.00232 0.00232 -3.13315 D17 -0.01155 0.00048 0.00000 0.00102 0.00104 -0.01052 D18 3.12263 0.00026 0.00000 0.00135 0.00133 3.12396 D19 1.61471 -0.00125 0.00000 -0.01022 -0.01030 1.60441 D20 0.09950 -0.00232 0.00000 -0.02353 -0.02350 0.07600 D21 2.45310 -0.00172 0.00000 -0.02419 -0.02411 2.42899 D22 -1.80107 -0.00307 0.00000 -0.02469 -0.02480 -1.82587 D23 0.58786 -0.00010 0.00000 0.01437 0.01431 0.60218 D24 -2.72298 -0.00002 0.00000 0.01161 0.01156 -2.71142 D25 -2.93545 -0.00030 0.00000 -0.00172 -0.00175 -2.93720 D26 0.03689 -0.00021 0.00000 -0.00447 -0.00450 0.03239 D27 -0.53809 -0.00021 0.00000 -0.03825 -0.03822 -0.57632 D28 1.57366 -0.00029 0.00000 -0.04370 -0.04369 1.52997 D29 -2.69802 -0.00032 0.00000 -0.03989 -0.03983 -2.73785 D30 2.96885 -0.00008 0.00000 -0.02365 -0.02367 2.94518 D31 -1.20258 -0.00016 0.00000 -0.02910 -0.02914 -1.23172 D32 0.80892 -0.00019 0.00000 -0.02529 -0.02528 0.78365 D33 -0.00730 0.00004 0.00000 0.00742 0.00738 0.00009 D34 2.96068 0.00026 0.00000 0.00829 0.00828 2.96896 D35 -2.98044 -0.00005 0.00000 0.01021 0.01016 -2.97028 D36 -0.01246 0.00016 0.00000 0.01107 0.01105 -0.00141 D37 -0.59504 0.00011 0.00000 -0.00567 -0.00566 -0.60070 D38 2.96062 0.00021 0.00000 -0.00722 -0.00720 2.95342 D39 2.72124 -0.00011 0.00000 -0.00684 -0.00685 2.71439 D40 -0.00628 -0.00001 0.00000 -0.00839 -0.00840 -0.01467 D41 0.59413 -0.00058 0.00000 -0.01945 -0.01944 0.57469 D42 2.74069 0.00136 0.00000 -0.01236 -0.01237 2.72832 D43 -1.52200 0.00002 0.00000 -0.01371 -0.01369 -1.53570 D44 -2.94271 -0.00069 0.00000 -0.01829 -0.01828 -2.96099 D45 -0.79616 0.00124 0.00000 -0.01119 -0.01121 -0.80736 D46 1.22434 -0.00009 0.00000 -0.01254 -0.01253 1.21181 D47 -0.03709 0.00039 0.00000 0.03769 0.03770 0.00061 D48 -2.13150 0.00063 0.00000 0.04313 0.04315 -2.08835 D49 2.12510 0.00062 0.00000 0.03883 0.03880 2.16390 D50 -2.18660 -0.00065 0.00000 0.03346 0.03347 -2.15313 D51 2.00217 -0.00040 0.00000 0.03889 0.03891 2.04109 D52 -0.02441 -0.00042 0.00000 0.03460 0.03457 0.01016 D53 2.05866 -0.00043 0.00000 0.03450 0.03449 2.09315 D54 -0.03575 -0.00018 0.00000 0.03993 0.03994 0.00419 D55 -2.06233 -0.00019 0.00000 0.03563 0.03559 -2.02674 D56 -0.75126 -0.00208 0.00000 0.01536 0.01540 -0.73586 D57 1.43690 -0.00155 0.00000 0.01933 0.01923 1.45613 D58 -2.77875 -0.00118 0.00000 0.01599 0.01596 -2.76279 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.086594 0.001800 NO RMS Displacement 0.019104 0.001200 NO Predicted change in Energy=-1.024838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718295 1.346568 -0.221481 2 6 0 0.689148 1.309161 -0.283139 3 1 0 -1.352375 2.180524 -0.532217 4 1 0 1.332481 2.101588 -0.675501 5 6 0 -1.197571 -0.055471 -0.345792 6 8 0 -2.292232 -0.595127 -0.354489 7 6 0 1.080305 -0.120144 -0.435388 8 8 0 2.140810 -0.718235 -0.518448 9 8 0 -0.084446 -0.911999 -0.477855 10 6 0 -1.277829 1.716310 1.855716 11 6 0 -0.598667 2.932456 1.884599 12 6 0 0.797010 2.909420 1.816023 13 6 0 1.429266 1.670730 1.722552 14 6 0 0.847425 0.492376 2.424816 15 6 0 -0.672675 0.517480 2.500408 16 1 0 -2.370450 1.687447 1.713963 17 1 0 -1.143527 3.883429 1.797082 18 1 0 1.361774 3.841804 1.672670 19 1 0 2.504768 1.608318 1.489285 20 1 0 1.188306 -0.455328 1.925582 21 1 0 -0.988670 0.520824 3.581146 22 1 0 -1.095924 -0.421038 2.049477 23 1 0 1.270311 0.479068 3.467791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409290 0.000000 3 H 1.092747 2.233636 0.000000 4 H 2.232010 1.093510 2.689835 0.000000 5 C 1.486900 2.329347 2.249087 3.341074 0.000000 6 O 2.503028 3.538366 2.935839 4.529223 1.220486 7 C 2.330657 1.489663 3.349683 2.248852 2.280555 8 O 3.539221 2.504602 4.539310 2.937595 3.407911 9 O 2.359792 2.360067 3.342798 3.335933 1.410720 10 C 2.182781 2.934190 2.433777 3.656393 2.827063 11 C 2.639115 2.998774 2.640923 3.312671 3.776379 12 C 2.981624 2.641769 3.265789 2.673390 4.176407 13 C 2.914853 2.168249 3.616822 2.438373 3.762724 14 C 3.191240 2.832880 4.053764 3.526585 3.486892 15 C 2.845725 3.198352 3.524843 4.076327 2.950363 16 H 2.567442 3.673236 2.514940 4.426369 2.942108 17 H 3.269722 3.783235 2.892945 3.926733 4.484390 18 H 3.760412 3.269846 3.871432 2.922861 5.080668 19 H 3.658329 2.554889 4.392203 2.510751 4.454550 20 H 3.389961 2.870720 4.409484 3.650238 3.318348 21 H 3.900632 4.285936 4.450465 5.099568 3.974493 22 H 2.902462 3.408984 3.674103 4.436924 2.425136 23 H 4.279934 3.885393 5.076760 4.450090 4.573793 6 7 8 9 10 6 O 0.000000 7 C 3.406781 0.000000 8 O 4.437781 1.220362 0.000000 9 O 2.233819 1.409071 2.234044 0.000000 10 C 3.355110 3.765968 4.821905 3.711836 0.000000 11 C 4.508383 4.185649 5.158190 4.541525 1.393236 12 C 5.151348 3.785150 4.518344 4.543356 2.393751 13 C 4.826775 2.825900 3.351945 3.715320 2.710752 14 C 4.331818 2.934311 3.435292 3.356509 2.517657 15 C 3.465732 3.478276 4.307689 3.355514 1.489643 16 H 3.081356 4.449135 5.578749 4.097195 1.102156 17 H 5.099631 5.094894 6.109326 5.412312 2.172067 18 H 6.094874 4.496684 5.118775 5.414328 3.393926 19 H 5.591591 2.953141 3.094561 4.114081 3.801839 20 H 4.163222 2.387089 2.636223 2.757708 3.286749 21 H 4.293465 4.563337 5.304299 4.398419 2.118941 22 H 2.690820 3.316785 4.142344 2.766141 2.153809 23 H 5.334363 3.953475 4.252224 4.397562 3.259229 11 12 13 14 15 11 C 0.000000 12 C 1.397551 0.000000 13 C 2.393894 1.393857 0.000000 14 C 2.887388 2.493044 1.490043 0.000000 15 C 2.493353 2.889591 2.520556 1.522186 0.000000 16 H 2.172183 3.396533 3.799763 3.505457 2.206753 17 H 1.099491 2.171344 3.394238 3.982107 3.470732 18 H 2.171441 1.099477 2.172696 3.471158 3.984378 19 H 3.397194 2.171649 1.102277 2.206203 3.508340 20 H 3.830409 3.389195 2.149280 1.124090 2.177161 21 H 2.974280 3.465502 3.259305 2.170059 1.125992 22 H 3.394168 3.837923 3.295293 2.179865 1.123964 23 H 3.466798 2.976400 2.119241 1.125525 2.170829 16 17 18 19 20 16 H 0.000000 17 H 2.516860 0.000000 18 H 4.309577 2.508734 0.000000 19 H 4.881035 4.310560 2.515656 0.000000 20 H 4.159449 4.927349 4.308062 2.486376 0.000000 21 H 2.599365 3.809722 4.493971 4.214575 2.903960 22 H 2.486503 4.312123 4.934986 4.170982 2.287844 23 H 4.217966 4.495281 3.812979 2.591057 1.805057 21 22 23 21 H 0.000000 22 H 1.801282 0.000000 23 H 2.262208 2.901874 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 -0.291966 0.706412 -1.104631 2 6 0 -0.297128 -0.702857 -1.110213 3 1 0 0.076021 1.350044 -1.907389 4 1 0 0.043140 -1.339481 -1.931609 5 6 0 -1.422100 1.143139 -0.242693 6 8 0 -1.871912 2.221933 0.108676 7 6 0 -1.426520 -1.137411 -0.241460 8 8 0 -1.871408 -2.215841 0.116796 9 8 0 -2.086665 0.003398 0.256781 10 6 0 1.368892 1.354844 0.154584 11 6 0 2.307366 0.709849 -0.648132 12 6 0 2.307440 -0.687551 -0.668697 13 6 0 1.368276 -1.355621 0.115197 14 6 0 0.960406 -0.778790 1.427118 15 6 0 0.960951 0.743222 1.450168 16 1 0 1.201327 2.440070 0.059958 17 1 0 2.917060 1.276029 -1.366876 18 1 0 2.916097 -1.232421 -1.404566 19 1 0 1.212699 -2.440559 -0.001939 20 1 0 -0.056317 -1.163634 1.713034 21 1 0 1.685945 1.100418 2.234165 22 1 0 -0.050978 1.123771 1.757540 23 1 0 1.681192 -1.161560 2.202206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193233 0.8827025 0.6767310 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 424.8306551559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 229.137560 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.153D+00 DiagD=T ESCF= 47.103552 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.528D-01 DiagD=T ESCF= 7.993476 Diff=-0.391D+02 RMSDP= 0.254D-01. It= 4 PL= 0.342D-01 DiagD=F ESCF= -3.168248 Diff=-0.112D+02 RMSDP= 0.588D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.191801 Diff= 0.198D+01 RMSDP= 0.251D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.315156 Diff=-0.123D+00 RMSDP= 0.337D-02. It= 7 PL= 0.373D-02 DiagD=F ESCF= -1.455135 Diff=-0.140D+00 RMSDP= 0.292D-03. It= 8 PL= 0.143D-02 DiagD=F ESCF= -1.370512 Diff= 0.846D-01 RMSDP= 0.186D-03. It= 9 PL= 0.869D-03 DiagD=F ESCF= -1.371144 Diff=-0.632D-03 RMSDP= 0.240D-03. It= 10 PL= 0.201D-03 DiagD=F ESCF= -1.371829 Diff=-0.685D-03 RMSDP= 0.358D-04. It= 11 PL= 0.949D-04 DiagD=F ESCF= -1.371468 Diff= 0.361D-03 RMSDP= 0.220D-04. It= 12 PL= 0.705D-04 DiagD=F ESCF= -1.371476 Diff=-0.809D-05 RMSDP= 0.360D-04. It= 13 PL= 0.172D-04 DiagD=F ESCF= -1.371490 Diff=-0.140D-04 RMSDP= 0.634D-05. It= 14 PL= 0.111D-04 DiagD=F ESCF= -1.371484 Diff= 0.672D-05 RMSDP= 0.422D-05. It= 15 PL= 0.779D-05 DiagD=F ESCF= -1.371484 Diff=-0.273D-06 RMSDP= 0.834D-05. It= 16 PL= 0.169D-05 DiagD=F ESCF= -1.371485 Diff=-0.690D-06 RMSDP= 0.120D-05. It= 17 PL= 0.224D-05 DiagD=F ESCF= -1.371484 Diff= 0.373D-06 RMSDP= 0.747D-06. It= 18 PL= 0.143D-05 DiagD=F ESCF= -1.371484 Diff=-0.877D-08 RMSDP= 0.140D-05. It= 19 PL= 0.332D-06 DiagD=F ESCF= -1.371484 Diff=-0.198D-07 RMSDP= 0.239D-06. 4-point extrapolation. It= 20 PL= 0.438D-06 DiagD=F ESCF= -1.371484 Diff= 0.978D-08 RMSDP= 0.155D-06. It= 21 PL= 0.351D-06 DiagD=F ESCF= -1.371484 Diff= 0.628D-09 RMSDP= 0.709D-06. It= 22 PL= 0.251D-06 DiagD=F ESCF= -1.371484 Diff=-0.538D-08 RMSDP= 0.626D-07. Energy= -0.050402107411 NIter= 23. Dipole moment= 2.054991 -0.002370 -0.720662 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120804 0.000012817 -0.000720754 2 6 -0.000247036 0.000072665 -0.000882055 3 1 0.000026560 -0.000277484 0.000328338 4 1 0.000067142 -0.000227458 0.001370779 5 6 0.000258992 -0.000632502 0.000099863 6 8 -0.000038979 0.000069538 -0.000343028 7 6 -0.000664708 0.000859322 -0.000016766 8 8 0.000201047 -0.000070927 -0.000736530 9 8 -0.000319255 -0.000037042 0.000750600 10 6 -0.000125009 0.000252826 0.000606390 11 6 -0.000138713 -0.000036609 -0.000483898 12 6 0.000154213 -0.000125379 -0.000536790 13 6 0.000423103 0.000821898 0.001016291 14 6 -0.000159631 -0.000258542 -0.001200328 15 6 0.000200155 0.000363161 -0.000491621 16 1 0.000011687 0.000017882 0.000110165 17 1 0.000005914 0.000032312 -0.000039455 18 1 -0.000011574 0.000020169 0.000126829 19 1 -0.000022314 -0.000088233 -0.000059685 20 1 0.000328937 -0.000554360 0.001132325 21 1 -0.000152546 0.000043849 -0.000036949 22 1 -0.000030248 -0.000056555 0.000036701 23 1 0.000111461 -0.000201348 -0.000030421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370779 RMS 0.000437826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001204899 RMS 0.000307074 Search for a saddle point. Step number 38 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.07922 0.00096 0.01077 0.01245 0.01428 Eigenvalues --- 0.01502 0.02037 0.02086 0.02410 0.02461 Eigenvalues --- 0.03022 0.03386 0.03618 0.04254 0.04395 Eigenvalues --- 0.05556 0.06186 0.06822 0.07459 0.08022 Eigenvalues --- 0.08455 0.09433 0.10170 0.10345 0.10789 Eigenvalues --- 0.11239 0.11398 0.11700 0.11934 0.14910 Eigenvalues --- 0.15547 0.17014 0.17796 0.20284 0.22243 Eigenvalues --- 0.24937 0.27167 0.29085 0.32257 0.32502 Eigenvalues --- 0.33085 0.33755 0.35228 0.35362 0.35907 Eigenvalues --- 0.36722 0.37061 0.37686 0.39323 0.41946 Eigenvalues --- 0.42994 0.44678 0.47581 0.49863 0.52216 Eigenvalues --- 0.62367 0.69809 0.75369 0.84986 1.09096 Eigenvalues --- 1.21295 1.27701 1.796891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17169 0.00136 0.00237 0.01360 -0.00044 R6 R7 R8 R9 R10 1 0.30559 0.32372 -0.00569 0.01918 0.07931 R11 R12 R13 R14 R15 1 -0.00093 -0.00997 -0.07485 -0.13119 -0.01718 R16 R17 R18 R19 R20 1 -0.00636 0.15275 0.00115 -0.12806 0.00160 R21 R22 R23 R24 R25 1 -0.03702 -0.00539 0.01337 0.01893 0.00444 R26 R27 A1 A2 A3 1 0.00548 -0.00938 0.07900 0.02273 0.01016 A4 A5 A6 A7 A8 1 0.03411 0.04415 0.04389 0.02692 -0.03244 A9 A10 A11 A12 A13 1 0.00537 0.02244 -0.03686 -0.02970 0.01436 A14 A15 A16 A17 A18 1 -0.02581 0.06589 0.00122 -0.02198 0.04336 A19 A20 A21 A22 A23 1 0.04024 0.04838 0.01642 -0.06046 0.05697 A24 A25 A26 A27 A28 1 -0.06224 0.01114 -0.02481 0.03942 0.03692 A29 A30 A31 A32 A33 1 0.05879 0.06055 -0.05816 -0.04422 -0.03879 A34 A35 A36 A37 A38 1 0.01890 0.05106 -0.03437 0.03803 -0.04452 A39 A40 A41 D1 D2 1 -0.01650 0.00177 0.16565 -0.02572 -0.27662 D3 D4 D5 D6 D7 1 0.20307 -0.04783 -0.07436 -0.01141 0.16280 D8 D9 D10 D11 D12 1 0.22575 0.09947 0.09207 0.03426 -0.13147 D13 D14 D15 D16 D17 1 -0.13887 -0.19668 0.06933 0.11883 -0.09870 D18 D19 D20 D21 D22 1 -0.10444 -0.10758 -0.06061 -0.03838 -0.02653 D23 D24 D25 D26 D27 1 -0.16723 -0.14473 0.01915 0.04166 0.16427 D28 D29 D30 D31 D32 1 0.11645 0.11928 -0.01527 -0.06309 -0.06026 D33 D34 D35 D36 D37 1 -0.00390 0.03548 -0.03411 0.00527 0.17002 D38 D39 D40 D41 D42 1 0.01917 0.13801 -0.01283 -0.16006 -0.12950 D43 D44 D45 D46 D47 1 -0.10758 -0.01453 0.01604 0.03796 -0.00530 D48 D49 D50 D51 D52 1 0.03625 0.06925 -0.09309 -0.05154 -0.01854 D53 D54 D55 D56 D57 1 -0.06818 -0.02663 0.00637 -0.07982 0.00646 D58 1 -0.05256 RFO step: Lambda0=2.410791066D-06 Lambda=-3.21595326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706248 RMS(Int)= 0.00003260 Iteration 2 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 0.00010 0.00000 -0.00025 -0.00025 2.66292 R2 2.06499 -0.00022 0.00000 -0.00029 -0.00029 2.06471 R3 2.80983 0.00005 0.00000 0.00088 0.00088 2.81071 R4 2.06643 -0.00050 0.00000 -0.00079 -0.00079 2.06565 R5 2.81506 -0.00023 0.00000 -0.00133 -0.00133 2.81373 R6 4.59917 -0.00022 0.00000 -0.00521 -0.00521 4.59396 R7 4.60786 -0.00025 0.00000 -0.00284 -0.00283 4.60502 R8 2.30638 0.00001 0.00000 0.00002 0.00002 2.30641 R9 2.66587 -0.00078 0.00000 -0.00149 -0.00149 2.66438 R10 4.58284 -0.00002 0.00000 0.02172 0.02173 4.60457 R11 2.30615 0.00026 0.00000 0.00004 0.00004 2.30619 R12 2.66276 0.00021 0.00000 0.00085 0.00085 2.66361 R13 4.51094 0.00064 0.00000 -0.00225 -0.00226 4.50868 R14 2.63283 -0.00006 0.00000 0.00063 0.00064 2.63347 R15 2.81502 0.00001 0.00000 0.00072 0.00072 2.81573 R16 2.08277 -0.00003 0.00000 0.00004 0.00004 2.08281 R17 2.64099 0.00010 0.00000 0.00041 0.00041 2.64140 R18 2.07774 0.00003 0.00000 -0.00012 -0.00012 2.07762 R19 2.63401 -0.00011 0.00000 -0.00043 -0.00043 2.63358 R20 2.07771 -0.00001 0.00000 -0.00008 -0.00008 2.07763 R21 2.81577 0.00030 0.00000 -0.00112 -0.00112 2.81465 R22 2.08300 0.00000 0.00000 0.00013 0.00013 2.08314 R23 2.87651 0.00012 0.00000 0.00061 0.00061 2.87712 R24 2.12422 0.00028 0.00000 0.00106 0.00105 2.12527 R25 2.12693 0.00002 0.00000 0.00039 0.00039 2.12732 R26 2.12782 0.00001 0.00000 0.00027 0.00027 2.12808 R27 2.12398 0.00004 0.00000 -0.00076 -0.00075 2.12323 A1 2.19854 -0.00007 0.00000 -0.00142 -0.00142 2.19712 A2 1.86839 0.00030 0.00000 -0.00036 -0.00036 1.86803 A3 2.10459 -0.00016 0.00000 -0.00041 -0.00041 2.10418 A4 2.19446 0.00012 0.00000 0.00286 0.00286 2.19732 A5 1.86730 -0.00038 0.00000 0.00019 0.00019 1.86748 A6 2.09919 0.00027 0.00000 0.00036 0.00034 2.09954 A7 2.35552 0.00005 0.00000 -0.00106 -0.00106 2.35446 A8 1.90286 -0.00019 0.00000 0.00020 0.00020 1.90306 A9 2.02480 0.00014 0.00000 0.00085 0.00085 2.02566 A10 2.35375 0.00035 0.00000 0.00012 0.00011 2.35386 A11 1.90205 0.00008 0.00000 0.00021 0.00021 1.90226 A12 1.61633 -0.00025 0.00000 0.00220 0.00219 1.61852 A13 2.02735 -0.00044 0.00000 -0.00032 -0.00031 2.02704 A14 1.52997 0.00003 0.00000 0.00589 0.00590 1.53587 A15 1.55909 0.00038 0.00000 -0.00875 -0.00876 1.55033 A16 1.88411 0.00019 0.00000 -0.00022 -0.00022 1.88388 A17 2.08919 0.00025 0.00000 -0.00129 -0.00131 2.08787 A18 2.10456 -0.00009 0.00000 0.00022 0.00023 2.10479 A19 2.02341 -0.00008 0.00000 -0.00057 -0.00056 2.02284 A20 2.06169 -0.00005 0.00000 -0.00113 -0.00114 2.06055 A21 2.10803 0.00005 0.00000 0.00045 0.00045 2.10849 A22 2.10046 0.00003 0.00000 0.00056 0.00056 2.10102 A23 2.06114 -0.00001 0.00000 -0.00049 -0.00049 2.06065 A24 2.10064 0.00001 0.00000 0.00028 0.00028 2.10092 A25 2.10817 0.00003 0.00000 0.00032 0.00032 2.10849 A26 2.08754 0.00037 0.00000 0.00285 0.00284 2.09038 A27 2.10260 -0.00009 0.00000 -0.00008 -0.00007 2.10253 A28 2.02190 -0.00019 0.00000 -0.00112 -0.00112 2.02078 A29 1.98266 -0.00026 0.00000 -0.00036 -0.00038 1.98227 A30 1.91665 0.00004 0.00000 0.00405 0.00406 1.92071 A31 1.87483 -0.00017 0.00000 0.00063 0.00064 1.87547 A32 1.91643 0.00065 0.00000 0.00014 0.00014 1.91657 A33 1.90645 0.00011 0.00000 0.00046 0.00046 1.90691 A34 1.86256 -0.00041 0.00000 -0.00529 -0.00529 1.85727 A35 1.97955 0.00012 0.00000 -0.00109 -0.00112 1.97843 A36 1.87443 -0.00015 0.00000 -0.00290 -0.00290 1.87154 A37 1.92345 0.00000 0.00000 0.00017 0.00017 1.92362 A38 1.90495 0.00002 0.00000 -0.00023 -0.00023 1.90472 A39 1.92022 0.00004 0.00000 0.00364 0.00365 1.92387 A40 1.85654 -0.00003 0.00000 0.00032 0.00032 1.85686 A41 1.88300 -0.00002 0.00000 -0.00119 -0.00122 1.88179 D1 -0.02995 0.00014 0.00000 0.01350 0.01350 -0.01644 D2 -2.65433 0.00006 0.00000 0.00692 0.00692 -2.64741 D3 2.61697 0.00024 0.00000 0.00898 0.00899 2.62596 D4 -0.00741 0.00016 0.00000 0.00240 0.00240 -0.00501 D5 3.13957 0.00012 0.00000 -0.00151 -0.00151 3.13806 D6 0.00122 0.00001 0.00000 -0.00176 -0.00176 -0.00055 D7 -0.46469 0.00023 0.00000 -0.00608 -0.00608 -0.47077 D8 2.68015 0.00012 0.00000 -0.00634 -0.00634 2.67381 D9 -3.12128 -0.00042 0.00000 -0.00429 -0.00429 -3.12557 D10 0.01130 -0.00028 0.00000 -0.00229 -0.00230 0.00901 D11 -1.56278 -0.00060 0.00000 0.00621 0.00621 -1.55656 D12 0.50368 -0.00045 0.00000 -0.01133 -0.01133 0.49235 D13 -2.64693 -0.00031 0.00000 -0.00933 -0.00933 -2.65626 D14 2.06218 -0.00064 0.00000 -0.00083 -0.00083 2.06135 D15 0.00589 -0.00019 0.00000 0.00031 0.00031 0.00620 D16 -3.13315 -0.00027 0.00000 0.00011 0.00011 -3.13303 D17 -0.01052 0.00028 0.00000 0.00118 0.00118 -0.00933 D18 3.12396 0.00039 0.00000 0.00277 0.00276 3.12672 D19 1.60441 0.00015 0.00000 0.00050 0.00049 1.60490 D20 0.07600 -0.00111 0.00000 -0.00981 -0.00982 0.06618 D21 2.42899 -0.00075 0.00000 -0.00957 -0.00956 2.41943 D22 -1.82587 -0.00120 0.00000 -0.00964 -0.00965 -1.83552 D23 0.60218 -0.00035 0.00000 0.00450 0.00450 0.60667 D24 -2.71142 -0.00018 0.00000 0.00373 0.00372 -2.70769 D25 -2.93720 -0.00017 0.00000 -0.00035 -0.00035 -2.93755 D26 0.03239 0.00001 0.00000 -0.00112 -0.00112 0.03127 D27 -0.57632 0.00022 0.00000 -0.01290 -0.01290 -0.58922 D28 1.52997 0.00021 0.00000 -0.01586 -0.01587 1.51410 D29 -2.73785 0.00009 0.00000 -0.01701 -0.01701 -2.75486 D30 2.94518 0.00005 0.00000 -0.00845 -0.00845 2.93672 D31 -1.23172 0.00004 0.00000 -0.01142 -0.01142 -1.24314 D32 0.78365 -0.00008 0.00000 -0.01257 -0.01256 0.77108 D33 0.00009 0.00003 0.00000 0.00089 0.00090 0.00098 D34 2.96896 0.00022 0.00000 0.00161 0.00161 2.97057 D35 -2.97028 -0.00014 0.00000 0.00167 0.00167 -2.96861 D36 -0.00141 0.00004 0.00000 0.00239 0.00239 0.00098 D37 -0.60070 0.00031 0.00000 0.00135 0.00135 -0.59935 D38 2.95342 0.00010 0.00000 -0.00298 -0.00298 2.95044 D39 2.71439 0.00013 0.00000 0.00063 0.00063 2.71503 D40 -0.01467 -0.00008 0.00000 -0.00369 -0.00369 -0.01837 D41 0.57469 -0.00042 0.00000 -0.00978 -0.00978 0.56491 D42 2.72832 0.00027 0.00000 -0.00677 -0.00677 2.72154 D43 -1.53570 -0.00028 0.00000 -0.01057 -0.01057 -1.54627 D44 -2.96099 -0.00020 0.00000 -0.00546 -0.00546 -2.96645 D45 -0.80736 0.00049 0.00000 -0.00245 -0.00246 -0.80982 D46 1.21181 -0.00006 0.00000 -0.00625 -0.00625 1.20556 D47 0.00061 0.00016 0.00000 0.01476 0.01475 0.01536 D48 -2.08835 0.00026 0.00000 0.01930 0.01930 -2.06905 D49 2.16390 0.00027 0.00000 0.01697 0.01697 2.18087 D50 -2.15313 -0.00020 0.00000 0.00961 0.00961 -2.14352 D51 2.04109 -0.00010 0.00000 0.01415 0.01415 2.05524 D52 0.01016 -0.00009 0.00000 0.01183 0.01182 0.02198 D53 2.09315 -0.00015 0.00000 0.01565 0.01564 2.10879 D54 0.00419 -0.00004 0.00000 0.02019 0.02019 0.02438 D55 -2.02674 -0.00004 0.00000 0.01786 0.01786 -2.00889 D56 -0.73586 -0.00090 0.00000 0.00568 0.00567 -0.73019 D57 1.45613 -0.00075 0.00000 0.00816 0.00814 1.46427 D58 -2.76279 -0.00050 0.00000 0.00576 0.00576 -2.75703 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.031849 0.001800 NO RMS Displacement 0.007063 0.001200 NO Predicted change in Energy=-1.491606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720119 1.346440 -0.220175 2 6 0 0.687220 1.313240 -0.283604 3 1 0 -1.355986 2.177257 -0.535109 4 1 0 1.330319 2.108366 -0.669673 5 6 0 -1.194935 -0.057799 -0.342311 6 8 0 -2.288290 -0.600167 -0.347576 7 6 0 1.082457 -0.113976 -0.438028 8 8 0 2.144577 -0.708412 -0.526820 9 8 0 -0.079973 -0.910208 -0.477068 10 6 0 -1.276795 1.715197 1.850282 11 6 0 -0.598004 2.931900 1.880642 12 6 0 0.798093 2.907724 1.816687 13 6 0 1.428922 1.668421 1.725129 14 6 0 0.845665 0.488404 2.422142 15 6 0 -0.674355 0.519146 2.503501 16 1 0 -2.368981 1.685614 1.705216 17 1 0 -1.142366 3.882789 1.789972 18 1 0 1.364370 3.839555 1.676057 19 1 0 2.504579 1.604605 1.492617 20 1 0 1.181421 -0.460513 1.920489 21 1 0 -0.985757 0.537678 3.585564 22 1 0 -1.105968 -0.421175 2.065433 23 1 0 1.272847 0.466073 3.463433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409159 0.000000 3 H 1.092596 2.232593 0.000000 4 H 2.233132 1.093093 2.690555 0.000000 5 C 1.487365 2.329314 2.249129 3.343104 0.000000 6 O 2.502932 3.538203 2.935718 4.531471 1.220498 7 C 2.330141 1.488961 3.347413 2.248088 2.280094 8 O 3.538776 2.504021 4.536639 2.935586 3.407298 9 O 2.359712 2.360028 3.341259 3.337335 1.409929 10 C 2.175468 2.927865 2.431021 3.647163 2.820937 11 C 2.634772 2.992627 2.641945 3.301627 3.773082 12 C 2.981843 2.639298 3.271786 2.665375 4.174658 13 C 2.916549 2.170549 3.622610 2.436873 3.760156 14 C 3.189004 2.833111 4.055222 3.523987 3.479165 15 C 2.846914 3.201941 3.528045 4.075950 2.950003 16 H 2.557522 3.665301 2.507375 4.416293 2.934322 17 H 3.263748 3.774875 2.891449 3.913132 4.480807 18 H 3.762501 3.268190 3.879797 2.915583 5.080671 19 H 3.660462 2.557860 4.398132 2.511605 4.451624 20 H 3.385761 2.872013 4.407519 3.651061 3.305981 21 H 3.899783 4.286118 4.450307 5.092967 3.978260 22 H 2.915021 3.426615 3.684722 4.451390 2.436635 23 H 4.279711 3.885992 5.082052 4.447807 4.565970 6 7 8 9 10 6 O 0.000000 7 C 3.406831 0.000000 8 O 4.437810 1.220384 0.000000 9 O 2.233732 1.409521 2.234237 0.000000 10 C 3.348823 3.761424 4.819781 3.706979 0.000000 11 C 4.505277 4.180615 5.154560 4.537504 1.393573 12 C 5.149281 3.780910 4.514586 4.539704 2.393410 13 C 4.822890 2.824222 3.351533 3.711571 2.709014 14 C 4.321805 2.932492 3.437429 3.349379 2.517317 15 C 3.462122 3.484225 4.316958 3.358591 1.490022 16 H 3.073315 4.443473 5.575442 4.091481 1.102175 17 H 5.096974 5.088021 6.103331 5.407492 2.172594 18 H 6.094928 4.492131 5.113257 5.411314 3.393966 19 H 5.587390 2.950143 3.091566 4.108996 3.799861 20 H 4.147592 2.385893 2.641675 2.746201 3.283515 21 H 4.296612 4.570717 5.316336 4.407016 2.117182 22 H 2.693053 3.339295 4.167532 2.784982 2.153964 23 H 5.323754 3.948937 4.249876 4.387689 3.265462 11 12 13 14 15 11 C 0.000000 12 C 1.397770 0.000000 13 C 2.393531 1.393629 0.000000 14 C 2.889304 2.494384 1.489448 0.000000 15 C 2.493023 2.888793 2.520014 1.522507 0.000000 16 H 2.172640 3.396519 3.797995 3.504461 2.206732 17 H 1.099428 2.171831 3.393988 3.984189 3.470195 18 H 2.171774 1.099433 2.172647 3.472162 3.983237 19 H 3.396806 2.171459 1.102348 2.204975 3.507952 20 H 3.830980 3.391569 2.152157 1.124647 2.177967 21 H 2.964695 3.453718 3.251226 2.170273 1.126133 22 H 3.396364 3.843032 3.302709 2.182532 1.123565 23 H 3.476437 2.983089 2.119363 1.125730 2.171608 16 17 18 19 20 16 H 0.000000 17 H 2.517806 0.000000 18 H 4.310246 2.509696 0.000000 19 H 4.878868 4.310308 2.515696 0.000000 20 H 4.154222 4.927605 4.310893 2.489686 0.000000 21 H 2.601303 3.799796 4.480146 4.207280 2.909556 22 H 2.482644 4.312924 4.940446 4.179468 2.292314 23 H 4.223922 4.506404 3.818830 2.587960 1.802109 21 22 23 21 H 0.000000 22 H 1.801291 0.000000 23 H 2.263036 2.898340 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 -0.290605 0.704939 -1.106040 2 6 0 -0.296627 -0.704203 -1.109653 3 1 0 0.073017 1.345905 -1.912704 4 1 0 0.048287 -1.344505 -1.925679 5 6 0 -1.419425 1.143175 -0.242345 6 8 0 -1.866575 2.223126 0.108905 7 6 0 -1.426235 -1.136909 -0.241462 8 8 0 -1.874207 -2.214672 0.115029 9 8 0 -2.084705 0.005051 0.257633 10 6 0 1.366887 1.352494 0.145381 11 6 0 2.305143 0.702643 -0.654253 12 6 0 2.304857 -0.695089 -0.664577 13 6 0 1.365565 -1.356439 0.124440 14 6 0 0.954554 -0.771951 1.431306 15 6 0 0.966095 0.750420 1.448086 16 1 0 1.198603 2.437035 0.044186 17 1 0 2.913405 1.263888 -1.377969 18 1 0 2.913643 -1.245744 -1.395954 19 1 0 1.207341 -2.441729 0.013613 20 1 0 -0.065535 -1.148591 1.718345 21 1 0 1.704326 1.105429 2.220846 22 1 0 -0.037862 1.143087 1.764760 23 1 0 1.667414 -1.157292 2.212723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190373 0.8838171 0.6775689 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 424.9268959671 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= 12.520674 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388085 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274490 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.409465 Diff=-0.135D+00 RMSDP= 0.291D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.371379 Diff= 0.381D-01 RMSDP= 0.117D-03. It= 6 PL= 0.640D-03 DiagD=F ESCF= -1.371731 Diff=-0.352D-03 RMSDP= 0.112D-03. It= 7 PL= 0.559D-04 DiagD=F ESCF= -1.371933 Diff=-0.202D-03 RMSDP= 0.130D-04. It= 8 PL= 0.234D-04 DiagD=F ESCF= -1.371842 Diff= 0.905D-04 RMSDP= 0.906D-05. It= 9 PL= 0.174D-04 DiagD=F ESCF= -1.371844 Diff=-0.132D-05 RMSDP= 0.129D-04. It= 10 PL= 0.846D-05 DiagD=F ESCF= -1.371846 Diff=-0.192D-05 RMSDP= 0.348D-05. It= 11 PL= 0.732D-05 DiagD=F ESCF= -1.371845 Diff= 0.551D-06 RMSDP= 0.264D-05. 3-point extrapolation. It= 12 PL= 0.534D-05 DiagD=F ESCF= -1.371845 Diff=-0.109D-06 RMSDP= 0.734D-05. It= 13 PL= 0.219D-04 DiagD=F ESCF= -1.371845 Diff=-0.408D-07 RMSDP= 0.300D-05. It= 14 PL= 0.566D-05 DiagD=F ESCF= -1.371845 Diff= 0.833D-07 RMSDP= 0.227D-05. It= 15 PL= 0.439D-05 DiagD=F ESCF= -1.371845 Diff=-0.806D-07 RMSDP= 0.726D-05. It= 16 PL= 0.658D-06 DiagD=F ESCF= -1.371846 Diff=-0.466D-06 RMSDP= 0.715D-07. It= 17 PL= 0.530D-06 DiagD=F ESCF= -1.371845 Diff= 0.357D-06 RMSDP= 0.481D-07. Energy= -0.050415375870 NIter= 18. Dipole moment= 2.056702 -0.005044 -0.716392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194265 -0.000046142 -0.000487178 2 6 0.000426156 -0.000118650 -0.000420508 3 1 -0.000141951 -0.000136606 0.000259740 4 1 0.000007491 -0.000073201 0.000977030 5 6 -0.000023995 -0.000342746 0.000010447 6 8 -0.000091963 0.000002504 -0.000316723 7 6 -0.000509934 0.000534465 -0.000280817 8 8 0.000161382 -0.000119169 -0.000635963 9 8 0.000063792 -0.000203734 0.000758136 10 6 -0.000458373 0.000006404 0.000408284 11 6 0.000554019 0.000214661 -0.000419624 12 6 -0.000626487 0.000175193 -0.000184864 13 6 0.000809166 0.000363538 0.000392019 14 6 -0.000530908 -0.000996642 -0.000673082 15 6 0.000295006 0.000954129 -0.000328288 16 1 -0.000073659 0.000091815 0.000268155 17 1 0.000017105 0.000029594 -0.000002512 18 1 -0.000006249 0.000013099 0.000102730 19 1 0.000000016 -0.000019060 -0.000065428 20 1 0.000220817 -0.000057708 0.000830084 21 1 -0.000084195 -0.000139274 -0.000015236 22 1 0.000237946 -0.000175051 -0.000199388 23 1 -0.000050918 0.000042581 0.000022984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996642 RMS 0.000376327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001142426 RMS 0.000301357 Search for a saddle point. Step number 39 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.07887 0.00193 0.00765 0.01112 0.01388 Eigenvalues --- 0.01501 0.02006 0.02063 0.02411 0.02460 Eigenvalues --- 0.03064 0.03374 0.03686 0.04215 0.04398 Eigenvalues --- 0.05561 0.06188 0.06823 0.07489 0.08017 Eigenvalues --- 0.08451 0.09426 0.10091 0.10348 0.10805 Eigenvalues --- 0.11236 0.11402 0.11701 0.11890 0.14951 Eigenvalues --- 0.15582 0.17077 0.17799 0.20272 0.22167 Eigenvalues --- 0.24941 0.27178 0.29078 0.31652 0.32403 Eigenvalues --- 0.33079 0.33693 0.35219 0.35327 0.35901 Eigenvalues --- 0.36722 0.37064 0.37663 0.39293 0.41862 Eigenvalues --- 0.43021 0.44640 0.47353 0.49889 0.52216 Eigenvalues --- 0.62386 0.69805 0.75372 0.85008 1.09204 Eigenvalues --- 1.21276 1.27608 1.780651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17294 0.00164 0.00412 0.01313 -0.00250 R6 R7 R8 R9 R10 1 0.30640 0.30420 -0.00577 0.01821 0.09724 R11 R12 R13 R14 R15 1 -0.00092 -0.00933 -0.05191 -0.12982 -0.01550 R16 R17 R18 R19 R20 1 -0.00599 0.15339 0.00084 -0.12930 0.00145 R21 R22 R23 R24 R25 1 -0.03966 -0.00522 0.01359 0.01828 0.00572 R26 R27 A1 A2 A3 1 0.00614 -0.01133 0.07767 0.02179 0.00907 A4 A5 A6 A7 A8 1 0.03982 0.04560 0.04804 0.02565 -0.03256 A9 A10 A11 A12 A13 1 0.00677 0.02335 -0.03711 -0.02447 0.01374 A14 A15 A16 A17 A18 1 -0.02999 0.06807 0.00127 -0.02379 0.04412 A19 A20 A21 A22 A23 1 0.03950 0.04585 0.01737 -0.06022 0.05586 A24 A25 A26 A27 A28 1 -0.06183 0.01198 -0.02261 0.04051 0.03655 A29 A30 A31 A32 A33 1 0.05821 0.06652 -0.06138 -0.03932 -0.04215 A34 A35 A36 A37 A38 1 0.01421 0.04876 -0.03787 0.03875 -0.04778 A39 A40 A41 D1 D2 1 -0.00810 0.00125 0.15200 0.00935 -0.26899 D3 D4 D5 D6 D7 1 0.22835 -0.04999 -0.06935 -0.00737 0.15892 D8 D9 D10 D11 D12 1 0.22090 0.09541 0.09173 0.02979 -0.16134 D13 D14 D15 D16 D17 1 -0.16502 -0.22696 0.06501 0.11383 -0.09590 D18 D19 D20 D21 D22 1 -0.09871 -0.09818 -0.04596 -0.02352 -0.01189 D23 D24 D25 D26 D27 1 -0.15154 -0.13792 0.02727 0.04089 0.15115 D28 D29 D30 D31 D32 1 0.09546 0.09601 -0.02145 -0.07714 -0.07659 D33 D34 D35 D36 D37 1 -0.01445 0.02603 -0.03594 0.00455 0.17323 D38 D39 D40 D41 D42 1 0.01237 0.14013 -0.02073 -0.16105 -0.11932 D43 D44 D45 D46 D47 1 -0.10174 -0.00572 0.03601 0.05358 0.00148 D48 D49 D50 D51 D52 1 0.05109 0.08214 -0.09770 -0.04809 -0.01703 D53 D54 D55 D56 D57 1 -0.06823 -0.01862 0.01243 -0.09340 0.00008 D58 1 -0.06258 RFO step: Lambda0=1.387009924D-06 Lambda=-4.63654142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478053 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66292 0.00061 0.00000 0.00094 0.00094 2.66387 R2 2.06471 -0.00007 0.00000 0.00057 0.00056 2.06527 R3 2.81071 0.00005 0.00000 0.00096 0.00096 2.81167 R4 2.06565 -0.00030 0.00000 -0.00051 -0.00051 2.06514 R5 2.81373 -0.00021 0.00000 -0.00069 -0.00069 2.81304 R6 4.59396 -0.00005 0.00000 -0.00288 -0.00287 4.59109 R7 4.60502 -0.00022 0.00000 -0.01936 -0.01936 4.58567 R8 2.30641 0.00008 0.00000 0.00001 0.00001 2.30641 R9 2.66438 -0.00040 0.00000 0.00005 0.00004 2.66442 R10 4.60457 -0.00010 0.00000 0.00217 0.00215 4.60672 R11 2.30619 0.00024 0.00000 -0.00018 -0.00018 2.30601 R12 2.66361 0.00012 0.00000 -0.00001 -0.00001 2.66360 R13 4.50868 0.00044 0.00000 0.01514 0.01514 4.52383 R14 2.63347 0.00020 0.00000 0.00134 0.00135 2.63482 R15 2.81573 0.00013 0.00000 0.00001 0.00002 2.81575 R16 2.08281 0.00004 0.00000 0.00000 0.00000 2.08281 R17 2.64140 -0.00036 0.00000 -0.00140 -0.00141 2.64000 R18 2.07762 0.00002 0.00000 0.00000 0.00000 2.07762 R19 2.63358 0.00040 0.00000 0.00119 0.00119 2.63476 R20 2.07763 -0.00001 0.00000 0.00013 0.00013 2.07776 R21 2.81465 0.00052 0.00000 0.00104 0.00105 2.81569 R22 2.08314 0.00001 0.00000 -0.00030 -0.00030 2.08284 R23 2.87712 -0.00012 0.00000 -0.00033 -0.00033 2.87679 R24 2.12527 0.00024 0.00000 -0.00209 -0.00209 2.12319 R25 2.12732 0.00000 0.00000 0.00056 0.00056 2.12788 R26 2.12808 0.00001 0.00000 0.00011 0.00011 2.12819 R27 2.12323 0.00011 0.00000 0.00068 0.00067 2.12390 A1 2.19712 0.00003 0.00000 0.00133 0.00133 2.19844 A2 1.86803 0.00021 0.00000 -0.00038 -0.00038 1.86766 A3 2.10418 -0.00018 0.00000 -0.00230 -0.00231 2.10188 A4 2.19732 0.00004 0.00000 0.00219 0.00214 2.19946 A5 1.86748 -0.00037 0.00000 -0.00018 -0.00020 1.86728 A6 2.09954 0.00033 0.00000 0.00470 0.00467 2.10420 A7 2.35446 0.00009 0.00000 -0.00028 -0.00028 2.35418 A8 1.90306 -0.00021 0.00000 0.00015 0.00015 1.90321 A9 2.02566 0.00011 0.00000 0.00013 0.00013 2.02579 A10 2.35386 0.00034 0.00000 -0.00025 -0.00025 2.35362 A11 1.90226 0.00013 0.00000 0.00078 0.00079 1.90305 A12 1.61852 -0.00068 0.00000 -0.00147 -0.00148 1.61704 A13 2.02704 -0.00047 0.00000 -0.00054 -0.00054 2.02650 A14 1.53587 0.00035 0.00000 -0.00109 -0.00109 1.53477 A15 1.55033 0.00035 0.00000 0.00327 0.00329 1.55363 A16 1.88388 0.00024 0.00000 -0.00034 -0.00034 1.88354 A17 2.08787 -0.00003 0.00000 -0.00371 -0.00372 2.08415 A18 2.10479 0.00001 0.00000 0.00112 0.00111 2.10590 A19 2.02284 0.00005 0.00000 0.00013 0.00013 2.02297 A20 2.06055 -0.00003 0.00000 -0.00070 -0.00070 2.05984 A21 2.10849 0.00004 0.00000 0.00001 0.00001 2.10850 A22 2.10102 0.00001 0.00000 0.00049 0.00049 2.10151 A23 2.06065 0.00020 0.00000 0.00124 0.00123 2.06188 A24 2.10092 -0.00010 0.00000 0.00017 0.00017 2.10109 A25 2.10849 -0.00008 0.00000 -0.00126 -0.00126 2.10723 A26 2.09038 0.00006 0.00000 -0.00310 -0.00310 2.08728 A27 2.10253 -0.00004 0.00000 0.00077 0.00077 2.10330 A28 2.02078 0.00002 0.00000 0.00216 0.00216 2.02294 A29 1.98227 -0.00033 0.00000 -0.00121 -0.00122 1.98105 A30 1.92071 -0.00004 0.00000 -0.00111 -0.00113 1.91958 A31 1.87547 -0.00011 0.00000 -0.00201 -0.00202 1.87345 A32 1.91657 0.00079 0.00000 0.00732 0.00733 1.92390 A33 1.90691 0.00001 0.00000 -0.00471 -0.00473 1.90218 A34 1.85727 -0.00036 0.00000 0.00163 0.00165 1.85892 A35 1.97843 0.00040 0.00000 0.00158 0.00158 1.98001 A36 1.87154 -0.00017 0.00000 0.00059 0.00060 1.87213 A37 1.92362 0.00009 0.00000 0.00073 0.00074 1.92436 A38 1.90472 -0.00011 0.00000 -0.00336 -0.00335 1.90136 A39 1.92387 -0.00030 0.00000 -0.00074 -0.00074 1.92313 A40 1.85686 0.00006 0.00000 0.00114 0.00114 1.85800 A41 1.88179 0.00050 0.00000 -0.00427 -0.00430 1.87749 D1 -0.01644 0.00009 0.00000 0.01675 0.01674 0.00030 D2 -2.64741 0.00000 0.00000 0.00220 0.00220 -2.64521 D3 2.62596 0.00016 0.00000 0.01323 0.01322 2.63918 D4 -0.00501 0.00007 0.00000 -0.00131 -0.00132 -0.00633 D5 3.13806 0.00009 0.00000 0.00411 0.00411 -3.14102 D6 -0.00055 0.00016 0.00000 0.00392 0.00393 0.00338 D7 -0.47077 0.00022 0.00000 0.00202 0.00203 -0.46874 D8 2.67381 0.00029 0.00000 0.00184 0.00185 2.67566 D9 -3.12557 -0.00025 0.00000 -0.00168 -0.00168 -3.12725 D10 0.00901 -0.00027 0.00000 -0.00170 -0.00169 0.00731 D11 -1.55656 -0.00041 0.00000 -0.00470 -0.00470 -1.56127 D12 0.49235 -0.00025 0.00000 -0.01448 -0.01449 0.47786 D13 -2.65626 -0.00027 0.00000 -0.01450 -0.01450 -2.67076 D14 2.06135 -0.00042 0.00000 -0.01749 -0.01751 2.04384 D15 0.00620 -0.00033 0.00000 -0.00498 -0.00499 0.00122 D16 -3.13303 -0.00027 0.00000 -0.00513 -0.00513 -3.13816 D17 -0.00933 0.00036 0.00000 0.00415 0.00415 -0.00518 D18 3.12672 0.00035 0.00000 0.00414 0.00414 3.13087 D19 1.60490 -0.00024 0.00000 0.00372 0.00372 1.60862 D20 0.06618 -0.00100 0.00000 0.01149 0.01149 0.07767 D21 2.41943 -0.00064 0.00000 0.01121 0.01121 2.43064 D22 -1.83552 -0.00114 0.00000 0.01055 0.01055 -1.82497 D23 0.60667 -0.00029 0.00000 0.00615 0.00615 0.61283 D24 -2.70769 -0.00012 0.00000 0.00489 0.00489 -2.70281 D25 -2.93755 -0.00020 0.00000 -0.00082 -0.00082 -2.93838 D26 0.03127 -0.00004 0.00000 -0.00209 -0.00209 0.02918 D27 -0.58922 0.00017 0.00000 -0.00501 -0.00501 -0.59422 D28 1.51410 0.00017 0.00000 -0.00783 -0.00783 1.50628 D29 -2.75486 0.00019 0.00000 -0.00576 -0.00576 -2.76062 D30 2.93672 0.00010 0.00000 0.00137 0.00137 2.93809 D31 -1.24314 0.00009 0.00000 -0.00145 -0.00145 -1.24459 D32 0.77108 0.00012 0.00000 0.00062 0.00061 0.77170 D33 0.00098 0.00000 0.00000 -0.00182 -0.00182 -0.00084 D34 2.97057 0.00018 0.00000 -0.00097 -0.00098 2.96959 D35 -2.96861 -0.00017 0.00000 -0.00051 -0.00051 -2.96912 D36 0.00098 0.00001 0.00000 0.00034 0.00033 0.00132 D37 -0.59935 0.00022 0.00000 -0.00414 -0.00414 -0.60349 D38 2.95044 0.00013 0.00000 -0.00416 -0.00416 2.94628 D39 2.71503 0.00004 0.00000 -0.00514 -0.00514 2.70989 D40 -0.01837 -0.00005 0.00000 -0.00516 -0.00516 -0.02353 D41 0.56491 -0.00034 0.00000 0.00466 0.00466 0.56957 D42 2.72154 0.00043 0.00000 0.01253 0.01252 2.73407 D43 -1.54627 -0.00008 0.00000 0.01277 0.01277 -1.53350 D44 -2.96645 -0.00027 0.00000 0.00444 0.00444 -2.96201 D45 -0.80982 0.00050 0.00000 0.01230 0.01230 -0.79752 D46 1.20556 0.00000 0.00000 0.01254 0.01255 1.21810 D47 0.01536 0.00008 0.00000 -0.00041 -0.00041 0.01495 D48 -2.06905 0.00011 0.00000 0.00015 0.00015 -2.06891 D49 2.18087 0.00028 0.00000 0.00115 0.00115 2.18202 D50 -2.14352 -0.00024 0.00000 -0.00367 -0.00367 -2.14719 D51 2.05524 -0.00021 0.00000 -0.00311 -0.00311 2.05213 D52 0.02198 -0.00004 0.00000 -0.00211 -0.00210 0.01988 D53 2.10879 -0.00026 0.00000 -0.00709 -0.00708 2.10172 D54 0.02438 -0.00023 0.00000 -0.00653 -0.00652 0.01785 D55 -2.00889 -0.00007 0.00000 -0.00553 -0.00551 -2.01440 D56 -0.73019 -0.00081 0.00000 -0.01090 -0.01089 -0.74108 D57 1.46427 -0.00069 0.00000 -0.00805 -0.00803 1.45624 D58 -2.75703 -0.00047 0.00000 -0.00886 -0.00884 -2.76587 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.017965 0.001800 NO RMS Displacement 0.004794 0.001200 NO Predicted change in Energy=-2.258505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720516 1.344877 -0.221600 2 6 0 0.687206 1.309573 -0.286486 3 1 0 -1.356939 2.175205 -0.537728 4 1 0 1.333470 2.107185 -0.661216 5 6 0 -1.197229 -0.059183 -0.344593 6 8 0 -2.291526 -0.599620 -0.352788 7 6 0 1.079810 -0.118017 -0.440661 8 8 0 2.140870 -0.713804 -0.531719 9 8 0 -0.083272 -0.913461 -0.475999 10 6 0 -1.276553 1.715176 1.846465 11 6 0 -0.597921 2.932575 1.884246 12 6 0 0.797434 2.908387 1.820372 13 6 0 1.429832 1.669567 1.723683 14 6 0 0.846908 0.489376 2.421861 15 6 0 -0.673050 0.520363 2.500987 16 1 0 -2.368778 1.684827 1.701864 17 1 0 -1.142523 3.883737 1.797989 18 1 0 1.364157 3.840728 1.684447 19 1 0 2.504548 1.606855 1.487300 20 1 0 1.190928 -0.458477 1.926306 21 1 0 -0.982387 0.540378 3.583676 22 1 0 -1.103443 -0.421568 2.064267 23 1 0 1.267914 0.475482 3.466128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409659 0.000000 3 H 1.092893 2.234048 0.000000 4 H 2.234554 1.092824 2.694099 0.000000 5 C 1.487874 2.329800 2.248399 3.346317 0.000000 6 O 2.503269 3.538681 2.933822 4.534591 1.220502 7 C 2.330069 1.488597 3.347541 2.250447 2.279824 8 O 3.538626 2.503465 4.536637 2.937115 3.406825 9 O 2.360274 2.360388 3.341541 3.341521 1.409951 10 C 2.173290 2.927515 2.429500 3.640653 2.820528 11 C 2.640152 2.999628 2.648713 3.300138 3.778559 12 C 2.986366 2.647113 3.277120 2.662242 4.179980 13 C 2.917798 2.172986 3.624326 2.426631 3.764013 14 C 3.190076 2.834321 4.056862 3.515596 3.483200 15 C 2.845094 3.200493 3.527038 4.067389 2.950926 16 H 2.555786 3.665159 2.506005 4.412388 2.932930 17 H 3.271489 3.784080 2.901832 3.915912 4.487791 18 H 3.769370 3.278656 3.887981 2.916890 5.087928 19 H 3.659236 2.556839 4.397140 2.497574 4.453613 20 H 3.393995 2.876836 4.415809 3.646671 3.319595 21 H 3.898194 4.284549 4.449598 5.083029 3.979563 22 H 2.914130 3.424809 3.684816 4.445379 2.437771 23 H 4.278906 3.887807 5.080332 4.438662 4.569944 6 7 8 9 10 6 O 0.000000 7 C 3.406695 0.000000 8 O 4.437476 1.220288 0.000000 9 O 2.233845 1.409517 2.233780 0.000000 10 C 3.350398 3.760849 4.820216 3.705063 0.000000 11 C 4.510989 4.186417 5.160809 4.541764 1.394285 12 C 5.154650 3.788288 4.522988 4.544831 2.392877 13 C 4.827986 2.828843 3.357510 3.714851 2.709552 14 C 4.328321 2.935507 3.441747 3.351236 2.518482 15 C 3.466679 3.483294 4.317247 3.356507 1.490031 16 H 3.073477 4.442231 5.574877 4.088732 1.102173 17 H 5.103581 5.095523 6.111104 5.413515 2.173240 18 H 6.101725 4.502067 5.124299 5.418939 3.393755 19 H 5.590777 2.953319 3.097444 4.111368 3.799666 20 H 4.164334 2.393907 2.647541 2.757112 3.289316 21 H 4.302231 4.569620 5.316407 4.404886 2.117684 22 H 2.699148 3.336675 4.165348 2.781306 2.154780 23 H 5.330064 3.956087 4.261366 4.392634 3.261052 11 12 13 14 15 11 C 0.000000 12 C 1.397026 0.000000 13 C 2.394317 1.394257 0.000000 14 C 2.888907 2.493162 1.490001 0.000000 15 C 2.490940 2.885866 2.519322 1.522331 0.000000 16 H 2.173953 3.396475 3.798703 3.505443 2.206823 17 H 1.099427 2.171461 3.394861 3.983558 3.467982 18 H 2.171269 1.099504 2.172509 3.470287 3.980173 19 H 3.397119 2.172363 1.102191 2.206793 3.507871 20 H 3.834186 3.391436 2.150977 1.123543 2.182384 21 H 2.959474 3.447387 3.248606 2.167656 1.126191 22 H 3.396798 3.842060 3.302473 2.182100 1.123920 23 H 3.467131 2.974709 2.118531 1.126025 2.168144 16 17 18 19 20 16 H 0.000000 17 H 2.519553 0.000000 18 H 4.310802 2.509619 0.000000 19 H 4.878670 4.310667 2.515860 0.000000 20 H 4.161205 4.931154 4.309486 2.486749 0.000000 21 H 2.602510 3.793728 4.472768 4.206053 2.909963 22 H 2.483809 4.313708 4.939685 4.179114 2.298812 23 H 4.219084 4.495453 3.809007 2.593266 1.802570 21 22 23 21 H 0.000000 22 H 1.802386 0.000000 23 H 2.254303 2.897110 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 -0.292879 0.705722 -1.104489 2 6 0 -0.298682 -0.703913 -1.110090 3 1 0 0.068074 1.349242 -1.910721 4 1 0 0.056939 -1.344816 -1.920671 5 6 0 -1.422843 1.142182 -0.240514 6 8 0 -1.872622 2.221543 0.109205 7 6 0 -1.427426 -1.137637 -0.241907 8 8 0 -1.875787 -2.215931 0.112154 9 8 0 -2.084897 0.003024 0.261445 10 6 0 1.363229 1.353691 0.144764 11 6 0 2.308083 0.707482 -0.651285 12 6 0 2.310515 -0.689485 -0.663901 13 6 0 1.369653 -1.355743 0.120211 14 6 0 0.958563 -0.774539 1.429146 15 6 0 0.965814 0.747674 1.446685 16 1 0 1.192570 2.438110 0.046301 17 1 0 2.918251 1.271544 -1.371195 18 1 0 2.923766 -1.237972 -1.393282 19 1 0 1.211624 -2.440339 0.004013 20 1 0 -0.055398 -1.161621 1.719663 21 1 0 1.705177 1.100816 2.219303 22 1 0 -0.039010 1.136657 1.766399 23 1 0 1.680293 -1.153311 2.206043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199315 0.8821694 0.6763512 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 424.7977266039 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= 12.523165 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388313 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274875 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= -1.409827 Diff=-0.135D+00 RMSDP= 0.292D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.371776 Diff= 0.381D-01 RMSDP= 0.118D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.372132 Diff=-0.356D-03 RMSDP= 0.114D-03. It= 7 PL= 0.613D-04 DiagD=F ESCF= -1.372339 Diff=-0.207D-03 RMSDP= 0.143D-04. It= 8 PL= 0.253D-04 DiagD=F ESCF= -1.372247 Diff= 0.919D-04 RMSDP= 0.101D-04. It= 9 PL= 0.185D-04 DiagD=F ESCF= -1.372249 Diff=-0.163D-05 RMSDP= 0.148D-04. It= 10 PL= 0.855D-05 DiagD=F ESCF= -1.372251 Diff=-0.249D-05 RMSDP= 0.385D-05. It= 11 PL= 0.757D-05 DiagD=F ESCF= -1.372251 Diff= 0.756D-06 RMSDP= 0.291D-05. 3-point extrapolation. It= 12 PL= 0.551D-05 DiagD=F ESCF= -1.372251 Diff=-0.133D-06 RMSDP= 0.811D-05. It= 13 PL= 0.225D-04 DiagD=F ESCF= -1.372251 Diff=-0.498D-07 RMSDP= 0.331D-05. It= 14 PL= 0.580D-05 DiagD=F ESCF= -1.372251 Diff= 0.102D-06 RMSDP= 0.251D-05. It= 15 PL= 0.454D-05 DiagD=F ESCF= -1.372251 Diff=-0.984D-07 RMSDP= 0.814D-05. It= 16 PL= 0.809D-06 DiagD=F ESCF= -1.372251 Diff=-0.585D-06 RMSDP= 0.925D-07. It= 17 PL= 0.488D-06 DiagD=F ESCF= -1.372251 Diff= 0.451D-06 RMSDP= 0.647D-07. Energy= -0.050430283380 NIter= 18. Dipole moment= 2.060778 -0.001403 -0.717601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018823 -0.000035245 -0.000515684 2 6 -0.000355336 0.000269617 0.000645786 3 1 0.000114392 -0.000148467 0.000330174 4 1 -0.000087119 -0.000271914 0.000258880 5 6 0.000100146 -0.000305937 0.000130472 6 8 -0.000017206 0.000051959 -0.000265607 7 6 -0.000466074 0.000658516 -0.000143243 8 8 0.000456765 -0.000235180 -0.000607173 9 8 -0.000106881 0.000081232 0.000587279 10 6 -0.000117595 0.000095500 0.000692526 11 6 -0.000072882 -0.000148560 -0.000946912 12 6 0.000332329 -0.000068466 -0.000508180 13 6 0.000067336 0.000378346 0.000674832 14 6 0.000025133 0.000392377 -0.000353900 15 6 0.000177034 -0.000016480 -0.000599329 16 1 0.000003742 0.000139856 0.000191467 17 1 0.000017115 0.000027659 0.000006516 18 1 -0.000042513 0.000034681 0.000057583 19 1 0.000004140 -0.000034506 0.000094149 20 1 -0.000171904 -0.000572386 0.000565518 21 1 -0.000377148 -0.000165047 -0.000099585 22 1 0.000236689 0.000072252 -0.000104338 23 1 0.000261015 -0.000199804 -0.000091231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946912 RMS 0.000323692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000700768 RMS 0.000220824 Search for a saddle point. Step number 40 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.08083 0.00178 0.00787 0.01113 0.01398 Eigenvalues --- 0.01503 0.01995 0.02073 0.02443 0.02534 Eigenvalues --- 0.03060 0.03366 0.03785 0.04264 0.04412 Eigenvalues --- 0.05583 0.06191 0.06846 0.07561 0.08021 Eigenvalues --- 0.08450 0.09442 0.10048 0.10342 0.10847 Eigenvalues --- 0.11233 0.11409 0.11697 0.11911 0.14985 Eigenvalues --- 0.15602 0.17137 0.17844 0.20408 0.22100 Eigenvalues --- 0.24917 0.27190 0.29078 0.31326 0.32392 Eigenvalues --- 0.33074 0.33681 0.35209 0.35317 0.35902 Eigenvalues --- 0.36721 0.37064 0.37664 0.39280 0.41836 Eigenvalues --- 0.43035 0.44658 0.47282 0.49880 0.52236 Eigenvalues --- 0.62376 0.69774 0.75360 0.84953 1.09270 Eigenvalues --- 1.21264 1.27581 1.771971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17107 0.00109 0.00301 0.01301 -0.00148 R6 R7 R8 R9 R10 1 0.31186 0.31799 -0.00564 0.01858 0.08581 R11 R12 R13 R14 R15 1 -0.00143 -0.00926 -0.05846 -0.13044 -0.01634 R16 R17 R18 R19 R20 1 -0.00596 0.15200 0.00092 -0.12843 0.00148 R21 R22 R23 R24 R25 1 -0.03821 -0.00511 0.01336 0.01753 0.00511 R26 R27 A1 A2 A3 1 0.00590 -0.00943 0.07574 0.02272 0.01111 A4 A5 A6 A7 A8 1 0.03429 0.04412 0.04468 0.02641 -0.03250 A9 A10 A11 A12 A13 1 0.00596 0.02290 -0.03639 -0.02688 0.01345 A14 A15 A16 A17 A18 1 -0.02962 0.06801 0.00139 -0.02171 0.04385 A19 A20 A21 A22 A23 1 0.04046 0.04659 0.01675 -0.06006 0.05703 A24 A25 A26 A27 A28 1 -0.06174 0.01081 -0.02179 0.03931 0.03645 A29 A30 A31 A32 A33 1 0.05736 0.06428 -0.06114 -0.04120 -0.04077 A34 A35 A36 A37 A38 1 0.01748 0.05087 -0.03534 0.03782 -0.04730 A39 A40 A41 D1 D2 1 -0.01167 0.00051 0.15751 -0.00611 -0.27099 D3 D4 D5 D6 D7 1 0.21447 -0.05041 -0.07054 -0.00767 0.15746 D8 D9 D10 D11 D12 1 0.22033 0.09921 0.09271 0.03163 -0.14469 D13 D14 D15 D16 D17 1 -0.15119 -0.21227 0.06592 0.11546 -0.09708 D18 D19 D20 D21 D22 1 -0.10212 -0.10199 -0.04940 -0.02721 -0.01596 D23 D24 D25 D26 D27 1 -0.15628 -0.14105 0.02710 0.04233 0.15839 D28 D29 D30 D31 D32 1 0.10627 0.10687 -0.01820 -0.07032 -0.06972 D33 D34 D35 D36 D37 1 -0.01498 0.02620 -0.03807 0.00312 0.17602 D38 D39 D40 D41 D42 1 0.01694 0.14208 -0.01700 -0.16112 -0.12372 D43 D44 D45 D46 D47 1 -0.10338 -0.00767 0.02973 0.05007 -0.00341 D48 D49 D50 D51 D52 1 0.04144 0.07493 -0.09843 -0.05357 -0.02009 D53 D54 D55 D56 D57 1 -0.07229 -0.02744 0.00605 -0.09025 0.00007 D58 1 -0.06038 RFO step: Lambda0=4.773055414D-07 Lambda=-3.75492912D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00994715 RMS(Int)= 0.00006869 Iteration 2 RMS(Cart)= 0.00015161 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66387 -0.00007 0.00000 -0.00094 -0.00094 2.66293 R2 2.06527 -0.00006 0.00000 -0.00080 -0.00080 2.06447 R3 2.81167 -0.00001 0.00000 0.00009 0.00009 2.81176 R4 2.06514 -0.00024 0.00000 -0.00047 -0.00047 2.06466 R5 2.81304 0.00010 0.00000 -0.00034 -0.00034 2.81270 R6 4.59109 -0.00049 0.00000 0.00612 0.00613 4.59722 R7 4.58567 -0.00023 0.00000 -0.00523 -0.00522 4.58044 R8 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30642 R9 2.66442 -0.00031 0.00000 -0.00078 -0.00078 2.66364 R10 4.60672 -0.00011 0.00000 -0.02253 -0.02255 4.58417 R11 2.30601 0.00056 0.00000 0.00022 0.00022 2.30623 R12 2.66360 0.00006 0.00000 0.00007 0.00007 2.66367 R13 4.52383 0.00044 0.00000 0.02715 0.02715 4.55098 R14 2.63482 0.00001 0.00000 -0.00036 -0.00036 2.63445 R15 2.81575 -0.00014 0.00000 0.00075 0.00075 2.81650 R16 2.08281 -0.00003 0.00000 0.00019 0.00019 2.08299 R17 2.64000 0.00017 0.00000 0.00111 0.00112 2.64112 R18 2.07762 0.00001 0.00000 -0.00003 -0.00003 2.07759 R19 2.63476 -0.00020 0.00000 -0.00101 -0.00100 2.63376 R20 2.07776 0.00000 0.00000 -0.00023 -0.00023 2.07753 R21 2.81569 0.00000 0.00000 -0.00145 -0.00145 2.81425 R22 2.08284 -0.00001 0.00000 0.00015 0.00015 2.08299 R23 2.87679 -0.00007 0.00000 0.00018 0.00017 2.87696 R24 2.12319 0.00006 0.00000 0.00068 0.00068 2.12387 R25 2.12788 0.00002 0.00000 0.00045 0.00045 2.12833 R26 2.12819 0.00000 0.00000 0.00005 0.00005 2.12824 R27 2.12390 -0.00014 0.00000 -0.00062 -0.00063 2.12327 A1 2.19844 -0.00013 0.00000 -0.00089 -0.00089 2.19755 A2 1.86766 0.00013 0.00000 0.00014 0.00013 1.86779 A3 2.10188 -0.00002 0.00000 0.00107 0.00107 2.10295 A4 2.19946 -0.00005 0.00000 0.00157 0.00156 2.20102 A5 1.86728 -0.00007 0.00000 0.00007 0.00007 1.86736 A6 2.10420 -0.00005 0.00000 -0.00125 -0.00125 2.10296 A7 2.35418 0.00002 0.00000 -0.00058 -0.00058 2.35359 A8 1.90321 -0.00010 0.00000 -0.00015 -0.00016 1.90306 A9 2.02579 0.00008 0.00000 0.00074 0.00074 2.02653 A10 2.35362 0.00029 0.00000 0.00024 0.00024 2.35385 A11 1.90305 -0.00013 0.00000 -0.00015 -0.00016 1.90290 A12 1.61704 0.00018 0.00000 0.00378 0.00375 1.62079 A13 2.02650 -0.00016 0.00000 -0.00009 -0.00008 2.02642 A14 1.53477 -0.00010 0.00000 -0.01069 -0.01068 1.52409 A15 1.55363 0.00011 0.00000 0.01005 0.01008 1.56370 A16 1.88354 0.00019 0.00000 0.00009 0.00009 1.88363 A17 2.08415 0.00038 0.00000 0.00421 0.00419 2.08834 A18 2.10590 -0.00018 0.00000 -0.00159 -0.00158 2.10432 A19 2.02297 -0.00008 0.00000 -0.00116 -0.00114 2.02183 A20 2.05984 -0.00001 0.00000 0.00023 0.00022 2.06006 A21 2.10850 0.00004 0.00000 -0.00006 -0.00006 2.10844 A22 2.10151 0.00000 0.00000 -0.00029 -0.00029 2.10122 A23 2.06188 -0.00022 0.00000 -0.00202 -0.00202 2.05986 A24 2.10109 0.00008 0.00000 0.00059 0.00059 2.10168 A25 2.10723 0.00016 0.00000 0.00161 0.00161 2.10884 A26 2.08728 0.00040 0.00000 0.00067 0.00065 2.08793 A27 2.10330 -0.00008 0.00000 0.00098 0.00099 2.10429 A28 2.02294 -0.00022 0.00000 -0.00118 -0.00117 2.02178 A29 1.98105 0.00001 0.00000 0.00071 0.00068 1.98174 A30 1.91958 -0.00003 0.00000 0.00341 0.00341 1.92299 A31 1.87345 -0.00011 0.00000 -0.00136 -0.00135 1.87210 A32 1.92390 0.00007 0.00000 -0.00157 -0.00156 1.92234 A33 1.90218 0.00018 0.00000 0.00161 0.00162 1.90380 A34 1.85892 -0.00011 0.00000 -0.00305 -0.00305 1.85586 A35 1.98001 -0.00013 0.00000 -0.00197 -0.00202 1.97799 A36 1.87213 -0.00006 0.00000 -0.00090 -0.00088 1.87125 A37 1.92436 0.00011 0.00000 -0.00005 -0.00004 1.92432 A38 1.90136 0.00017 0.00000 0.00225 0.00226 1.90362 A39 1.92313 0.00001 0.00000 0.00287 0.00289 1.92601 A40 1.85800 -0.00010 0.00000 -0.00231 -0.00233 1.85567 A41 1.87749 -0.00050 0.00000 -0.01583 -0.01588 1.86161 D1 0.00030 -0.00011 0.00000 -0.00337 -0.00337 -0.00307 D2 -2.64521 0.00027 0.00000 -0.00371 -0.00371 -2.64892 D3 2.63918 -0.00014 0.00000 -0.00235 -0.00236 2.63682 D4 -0.00633 0.00023 0.00000 -0.00268 -0.00269 -0.00902 D5 -3.14102 0.00015 0.00000 0.00483 0.00483 -3.13619 D6 0.00338 -0.00011 0.00000 0.00354 0.00356 0.00694 D7 -0.46874 0.00007 0.00000 0.00513 0.00513 -0.46362 D8 2.67566 -0.00019 0.00000 0.00384 0.00385 2.67951 D9 -3.12725 -0.00052 0.00000 0.00037 0.00037 -3.12687 D10 0.00731 -0.00029 0.00000 0.00099 0.00100 0.00831 D11 -1.56127 -0.00046 0.00000 -0.01095 -0.01096 -1.57223 D12 0.47786 -0.00017 0.00000 -0.00087 -0.00087 0.47699 D13 -2.67076 0.00006 0.00000 -0.00025 -0.00025 -2.67101 D14 2.04384 -0.00011 0.00000 -0.01219 -0.01220 2.03163 D15 0.00122 -0.00007 0.00000 -0.00291 -0.00292 -0.00170 D16 -3.13816 -0.00028 0.00000 -0.00393 -0.00393 3.14110 D17 -0.00518 0.00022 0.00000 0.00123 0.00124 -0.00394 D18 3.13087 0.00040 0.00000 0.00173 0.00173 3.13260 D19 1.60862 0.00045 0.00000 0.00869 0.00867 1.61729 D20 0.07767 -0.00070 0.00000 0.01505 0.01506 0.09273 D21 2.43064 -0.00041 0.00000 0.01496 0.01497 2.44561 D22 -1.82497 -0.00057 0.00000 0.01477 0.01473 -1.81023 D23 0.61283 -0.00040 0.00000 -0.00249 -0.00251 0.61032 D24 -2.70281 -0.00020 0.00000 -0.00336 -0.00337 -2.70618 D25 -2.93838 -0.00008 0.00000 0.00136 0.00134 -2.93703 D26 0.02918 0.00011 0.00000 0.00048 0.00048 0.02966 D27 -0.59422 0.00037 0.00000 0.01466 0.01466 -0.57956 D28 1.50628 0.00047 0.00000 0.01565 0.01565 1.52193 D29 -2.76062 0.00038 0.00000 0.01237 0.01238 -2.74824 D30 2.93809 0.00010 0.00000 0.01117 0.01116 2.94926 D31 -1.24459 0.00019 0.00000 0.01216 0.01215 -1.23244 D32 0.77170 0.00010 0.00000 0.00888 0.00888 0.78058 D33 -0.00084 0.00009 0.00000 -0.00421 -0.00422 -0.00506 D34 2.96959 0.00021 0.00000 -0.00290 -0.00290 2.96670 D35 -2.96912 -0.00011 0.00000 -0.00337 -0.00338 -2.97250 D36 0.00132 0.00001 0.00000 -0.00206 -0.00206 -0.00074 D37 -0.60349 0.00029 0.00000 -0.00024 -0.00022 -0.60372 D38 2.94628 0.00006 0.00000 -0.00128 -0.00126 2.94502 D39 2.70989 0.00018 0.00000 -0.00145 -0.00145 2.70844 D40 -0.02353 -0.00005 0.00000 -0.00249 -0.00248 -0.02601 D41 0.56957 -0.00024 0.00000 0.01273 0.01274 0.58231 D42 2.73407 -0.00017 0.00000 0.01381 0.01382 2.74788 D43 -1.53350 -0.00039 0.00000 0.01121 0.01123 -1.52227 D44 -2.96201 0.00000 0.00000 0.01419 0.01420 -2.94782 D45 -0.79752 0.00006 0.00000 0.01527 0.01527 -0.78224 D46 1.21810 -0.00015 0.00000 0.01267 0.01268 1.23078 D47 0.01495 -0.00001 0.00000 -0.01822 -0.01821 -0.00326 D48 -2.06891 0.00002 0.00000 -0.01738 -0.01737 -2.08628 D49 2.18202 0.00004 0.00000 -0.01752 -0.01752 2.16450 D50 -2.14719 -0.00002 0.00000 -0.02201 -0.02199 -2.16918 D51 2.05213 0.00001 0.00000 -0.02117 -0.02115 2.03098 D52 0.01988 0.00003 0.00000 -0.02131 -0.02130 -0.00142 D53 2.10172 -0.00003 0.00000 -0.01837 -0.01836 2.08336 D54 0.01785 0.00001 0.00000 -0.01753 -0.01752 0.00033 D55 -2.01440 0.00002 0.00000 -0.01767 -0.01767 -2.03207 D56 -0.74108 -0.00040 0.00000 -0.01284 -0.01282 -0.75389 D57 1.45624 -0.00037 0.00000 -0.01061 -0.01061 1.44563 D58 -2.76587 -0.00019 0.00000 -0.01129 -0.01127 -2.77713 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.037320 0.001800 NO RMS Displacement 0.010037 0.001200 NO Predicted change in Energy=-1.871015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721738 1.350677 -0.221964 2 6 0 0.685423 1.309517 -0.284754 3 1 0 -1.353141 2.184183 -0.538328 4 1 0 1.336670 2.102468 -0.660017 5 6 0 -1.204323 -0.051363 -0.345662 6 8 0 -2.301395 -0.586029 -0.359538 7 6 0 1.072511 -0.119861 -0.434533 8 8 0 2.131283 -0.720442 -0.522204 9 8 0 -0.093876 -0.910478 -0.470685 10 6 0 -1.272947 1.709809 1.846371 11 6 0 -0.598055 2.929106 1.882826 12 6 0 0.797834 2.909477 1.816123 13 6 0 1.431581 1.671644 1.723365 14 6 0 0.853069 0.493714 2.427371 15 6 0 -0.667724 0.512315 2.495286 16 1 0 -2.365337 1.677812 1.702616 17 1 0 -1.145695 3.878533 1.796889 18 1 0 1.361589 3.842913 1.676413 19 1 0 2.505637 1.608344 1.483777 20 1 0 1.207356 -0.458111 1.946055 21 1 0 -0.987748 0.520838 3.575042 22 1 0 -1.090390 -0.427797 2.048081 23 1 0 1.268357 0.492889 3.474271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409162 0.000000 3 H 1.092469 2.232730 0.000000 4 H 2.234753 1.092574 2.693801 0.000000 5 C 1.487921 2.329559 2.248763 3.345812 0.000000 6 O 2.503013 3.538329 2.933467 4.533632 1.220503 7 C 2.329591 1.488419 3.347115 2.249304 2.279597 8 O 3.538277 2.503523 4.536333 2.935852 3.406626 9 O 2.359850 2.360138 3.341743 3.340681 1.409539 10 C 2.170442 2.921839 2.432746 3.639542 2.812730 11 C 2.633795 2.994794 2.643303 3.300385 3.770533 12 C 2.982072 2.643141 3.270502 2.659488 4.177143 13 C 2.919607 2.172654 3.623897 2.423866 3.767973 14 C 3.198965 2.837122 4.064532 3.514815 3.495667 15 C 2.844154 3.192986 3.530971 4.062280 2.945617 16 H 2.551949 3.659565 2.510534 4.412167 2.921206 17 H 3.262754 3.779692 2.892593 3.918281 4.476388 18 H 3.762356 3.274366 3.876367 2.913533 5.083118 19 H 3.659493 2.555421 4.394390 2.491284 4.457048 20 H 3.419565 2.893688 4.439597 3.655804 3.351657 21 H 3.895722 4.280133 4.451971 5.083325 3.968153 22 H 2.907228 3.407915 3.685239 4.430198 2.425838 23 H 4.284674 3.890625 5.082685 4.437089 4.582821 6 7 8 9 10 6 O 0.000000 7 C 3.406784 0.000000 8 O 4.437698 1.220403 0.000000 9 O 2.234001 1.409553 2.233854 0.000000 10 C 3.345835 3.748518 4.806772 3.691187 0.000000 11 C 4.503969 4.178174 5.152928 4.531624 1.394092 12 C 5.153376 3.783885 4.519090 4.540561 2.393377 13 C 4.834323 2.827533 3.354733 3.715942 2.707593 14 C 4.345498 2.935153 3.436277 3.356664 2.517219 15 C 3.467746 3.465819 4.296438 3.339255 1.490428 16 H 3.062930 4.429201 5.560669 4.072102 1.102272 17 H 5.090985 5.087910 6.104699 5.402114 2.173018 18 H 6.097383 4.499248 5.123530 5.415084 3.394083 19 H 5.596484 2.953041 3.096343 4.113618 3.797297 20 H 4.200411 2.408276 2.648539 2.781811 3.295712 21 H 4.293220 4.553224 5.296844 4.383558 2.117379 22 H 2.699666 3.307013 4.131729 2.751400 2.154849 23 H 5.348391 3.961385 4.264813 4.403158 3.254102 11 12 13 14 15 11 C 0.000000 12 C 1.397620 0.000000 13 C 2.392920 1.393726 0.000000 14 C 2.886767 2.492506 1.489235 0.000000 15 C 2.494161 2.890590 2.519323 1.522422 0.000000 16 H 2.172900 3.396400 3.796980 3.505067 2.206490 17 H 1.099412 2.171806 3.393835 3.981151 3.470971 18 H 2.172062 1.099382 2.172905 3.469822 3.985166 19 H 3.396551 2.172555 1.102272 2.205391 3.506373 20 H 3.838847 3.394885 2.153073 1.123902 2.181584 21 H 2.969042 3.462325 3.256719 2.169445 1.126215 22 H 3.396837 3.841431 3.297489 2.184051 1.123588 23 H 3.457072 2.968290 2.117021 1.126261 2.169608 16 17 18 19 20 16 H 0.000000 17 H 2.517854 0.000000 18 H 4.310258 2.510429 0.000000 19 H 4.876382 4.310919 2.517788 0.000000 20 H 4.169600 4.936151 4.312228 2.483842 0.000000 21 H 2.596598 3.802748 4.490029 4.214237 2.903519 22 H 2.485643 4.314004 4.938553 4.170818 2.300210 23 H 4.212664 4.483731 3.803111 2.595606 1.800991 21 22 23 21 H 0.000000 22 H 1.800571 0.000000 23 H 2.258527 2.906092 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 0.296989 -0.709879 -1.103414 2 6 0 0.291278 0.699234 -1.113808 3 1 0 -0.059877 -1.358032 -1.907176 4 1 0 -0.067443 1.335691 -1.926186 5 6 0 1.430751 -1.134354 -0.238364 6 8 0 1.891367 -2.209227 0.111076 7 6 0 1.414217 1.145174 -0.244593 8 8 0 1.852891 2.228303 0.107231 9 8 0 2.080553 0.011553 0.263088 10 6 0 -1.344635 -1.360323 0.158652 11 6 0 -2.296367 -0.733386 -0.644248 12 6 0 -2.314482 0.663836 -0.672270 13 6 0 -1.383884 1.346531 0.109003 14 6 0 -0.972653 0.783229 1.424830 15 6 0 -0.947642 -0.738712 1.453787 16 1 0 -1.162291 -2.443775 0.069849 17 1 0 -2.899584 -1.311884 -1.358514 18 1 0 -2.931405 1.197834 -1.409082 19 1 0 -1.234288 2.431300 -0.017100 20 1 0 0.029941 1.192557 1.725516 21 1 0 -1.672326 -1.103832 2.234736 22 1 0 0.066517 -1.106982 1.767329 23 1 0 -1.709158 1.153991 2.192007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192830 0.8840195 0.6777324 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 424.9607526423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 228.974478 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.152D+00 DiagD=T ESCF= 47.169701 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.530D-01 DiagD=T ESCF= 8.051171 Diff=-0.391D+02 RMSDP= 0.256D-01. It= 4 PL= 0.336D-01 DiagD=F ESCF= -3.227720 Diff=-0.113D+02 RMSDP= 0.588D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.196022 Diff= 0.203D+01 RMSDP= 0.249D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.317160 Diff=-0.121D+00 RMSDP= 0.337D-02. It= 7 PL= 0.362D-02 DiagD=F ESCF= -1.456492 Diff=-0.139D+00 RMSDP= 0.293D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.371664 Diff= 0.848D-01 RMSDP= 0.187D-03. It= 9 PL= 0.841D-03 DiagD=F ESCF= -1.372304 Diff=-0.640D-03 RMSDP= 0.237D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.372974 Diff=-0.671D-03 RMSDP= 0.357D-04. It= 11 PL= 0.916D-04 DiagD=F ESCF= -1.372624 Diff= 0.350D-03 RMSDP= 0.221D-04. It= 12 PL= 0.678D-04 DiagD=F ESCF= -1.372632 Diff=-0.814D-05 RMSDP= 0.363D-04. It= 13 PL= 0.166D-04 DiagD=F ESCF= -1.372647 Diff=-0.142D-04 RMSDP= 0.644D-05. It= 14 PL= 0.113D-04 DiagD=F ESCF= -1.372640 Diff= 0.678D-05 RMSDP= 0.428D-05. It= 15 PL= 0.768D-05 DiagD=F ESCF= -1.372640 Diff=-0.281D-06 RMSDP= 0.847D-05. It= 16 PL= 0.150D-05 DiagD=F ESCF= -1.372641 Diff=-0.713D-06 RMSDP= 0.122D-05. It= 17 PL= 0.211D-05 DiagD=F ESCF= -1.372641 Diff= 0.385D-06 RMSDP= 0.761D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.372641 Diff=-0.899D-08 RMSDP= 0.145D-05. It= 19 PL= 0.343D-06 DiagD=F ESCF= -1.372641 Diff=-0.214D-07 RMSDP= 0.240D-06. 4-point extrapolation. It= 20 PL= 0.423D-06 DiagD=F ESCF= -1.372641 Diff= 0.108D-07 RMSDP= 0.153D-06. It= 21 PL= 0.353D-06 DiagD=F ESCF= -1.372641 Diff= 0.778D-09 RMSDP= 0.699D-06. It= 22 PL= 0.253D-06 DiagD=F ESCF= -1.372641 Diff=-0.531D-08 RMSDP= 0.600D-07. Energy= -0.050444598528 NIter= 23. Dipole moment= -2.059158 -0.014751 -0.713508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186794 -0.000271591 -0.000493400 2 6 0.000412695 -0.000063429 0.000476123 3 1 -0.000159233 0.000024938 0.000267799 4 1 -0.000086764 -0.000055835 0.000111949 5 6 -0.000119000 -0.000107121 -0.000114444 6 8 -0.000036754 -0.000030057 -0.000202987 7 6 -0.000186284 0.000430794 -0.000158130 8 8 0.000240248 -0.000143443 -0.000545967 9 8 0.000009679 -0.000248747 0.000497918 10 6 -0.000624376 -0.000085247 0.000464059 11 6 0.000619838 0.000104307 -0.000609629 12 6 -0.000652031 0.000213282 -0.000094502 13 6 0.000787643 0.000118182 0.000221181 14 6 -0.000301491 -0.000645472 0.000076884 15 6 0.000166353 0.001055420 -0.000326865 16 1 -0.000080840 0.000126500 0.000307827 17 1 0.000000681 0.000018338 0.000020201 18 1 -0.000036988 0.000022855 0.000035071 19 1 0.000049795 0.000093858 0.000159700 20 1 -0.000163423 -0.000185833 0.000191547 21 1 -0.000089771 -0.000138086 -0.000026773 22 1 0.000391217 -0.000128987 -0.000219485 23 1 0.000045601 -0.000104623 -0.000038077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055420 RMS 0.000311790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000966053 RMS 0.000264931 Search for a saddle point. Step number 41 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.08105 0.00097 0.00858 0.01206 0.01411 Eigenvalues --- 0.01533 0.01978 0.02071 0.02435 0.02487 Eigenvalues --- 0.03092 0.03366 0.03802 0.04259 0.04431 Eigenvalues --- 0.05611 0.06206 0.06846 0.07561 0.08048 Eigenvalues --- 0.08459 0.09441 0.10018 0.10358 0.10862 Eigenvalues --- 0.11239 0.11408 0.11694 0.11870 0.14981 Eigenvalues --- 0.15608 0.17121 0.17842 0.20351 0.22059 Eigenvalues --- 0.24881 0.27187 0.29070 0.31110 0.32390 Eigenvalues --- 0.33071 0.33675 0.35202 0.35305 0.35901 Eigenvalues --- 0.36720 0.37060 0.37661 0.39259 0.41825 Eigenvalues --- 0.43045 0.44650 0.47146 0.49857 0.52204 Eigenvalues --- 0.62291 0.69770 0.75290 0.84778 1.09174 Eigenvalues --- 1.21237 1.27552 1.760201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17191 0.00012 0.00445 0.01139 -0.00355 R6 R7 R8 R9 R10 1 0.30672 0.30137 -0.00569 0.01713 0.08422 R11 R12 R13 R14 R15 1 -0.00129 -0.00849 -0.02610 -0.13042 -0.01589 R16 R17 R18 R19 R20 1 -0.00581 0.15283 0.00078 -0.12870 0.00134 R21 R22 R23 R24 R25 1 -0.03887 -0.00485 0.01417 0.01741 0.00615 R26 R27 A1 A2 A3 1 0.00598 -0.01008 0.07550 0.02228 0.01044 A4 A5 A6 A7 A8 1 0.03899 0.04451 0.04593 0.02526 -0.03254 A9 A10 A11 A12 A13 1 0.00721 0.02286 -0.03605 -0.02033 0.01316 A14 A15 A16 A17 A18 1 -0.03599 0.06795 0.00116 -0.02082 0.04336 A19 A20 A21 A22 A23 1 0.03933 0.04485 0.01759 -0.05959 0.05572 A24 A25 A26 A27 A28 1 -0.06127 0.01152 -0.01970 0.03917 0.03423 A29 A30 A31 A32 A33 1 0.05590 0.07448 -0.06464 -0.04109 -0.04152 A34 A35 A36 A37 A38 1 0.01221 0.04964 -0.03717 0.03690 -0.04686 A39 A40 A41 D1 D2 1 -0.00818 0.00044 0.13798 0.00796 -0.27078 D3 D4 D5 D6 D7 1 0.22583 -0.05291 -0.06805 -0.00816 0.15781 D8 D9 D10 D11 D12 1 0.21770 0.10452 0.09731 0.03428 -0.15300 D13 D14 D15 D16 D17 1 -0.16022 -0.22325 0.06935 0.11661 -0.10193 D18 D19 D20 D21 D22 1 -0.10754 -0.10036 -0.05421 -0.03185 -0.02134 D23 D24 D25 D26 D27 1 -0.15422 -0.14190 0.02904 0.04136 0.15769 D28 D29 D30 D31 D32 1 0.10420 0.10319 -0.01896 -0.07245 -0.07346 D33 D34 D35 D36 D37 1 -0.01630 0.02440 -0.03656 0.00414 0.17362 D38 D39 D40 D41 D42 1 0.01513 0.14013 -0.01836 -0.15730 -0.11245 D43 D44 D45 D46 D47 1 -0.09521 -0.00417 0.04068 0.05792 -0.00656 D48 D49 D50 D51 D52 1 0.04094 0.07255 -0.11407 -0.06657 -0.03496 D53 D54 D55 D56 D57 1 -0.08138 -0.03388 -0.00226 -0.09242 0.00353 D58 1 -0.06052 RFO step: Lambda0=9.895851543D-07 Lambda=-2.47035936D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680799 RMS(Int)= 0.00003559 Iteration 2 RMS(Cart)= 0.00005558 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66293 0.00055 0.00000 0.00145 0.00145 2.66438 R2 2.06447 0.00005 0.00000 0.00029 0.00029 2.06475 R3 2.81176 -0.00002 0.00000 -0.00091 -0.00091 2.81085 R4 2.06466 -0.00013 0.00000 0.00016 0.00015 2.06482 R5 2.81270 -0.00015 0.00000 0.00054 0.00054 2.81324 R6 4.59722 -0.00003 0.00000 -0.00301 -0.00301 4.59421 R7 4.58044 -0.00001 0.00000 -0.00298 -0.00297 4.57747 R8 2.30642 0.00005 0.00000 0.00003 0.00003 2.30645 R9 2.66364 -0.00022 0.00000 0.00081 0.00081 2.66445 R10 4.58417 -0.00010 0.00000 -0.02149 -0.02150 4.56267 R11 2.30623 0.00032 0.00000 -0.00017 -0.00017 2.30606 R12 2.66367 0.00020 0.00000 -0.00019 -0.00019 2.66348 R13 4.55098 0.00024 0.00000 0.01809 0.01809 4.56908 R14 2.63445 0.00015 0.00000 0.00036 0.00036 2.63482 R15 2.81650 0.00004 0.00000 -0.00099 -0.00099 2.81551 R16 2.08299 0.00004 0.00000 -0.00011 -0.00011 2.08288 R17 2.64112 -0.00031 0.00000 -0.00163 -0.00162 2.63950 R18 2.07759 0.00001 0.00000 0.00014 0.00014 2.07773 R19 2.63376 0.00047 0.00000 0.00154 0.00155 2.63531 R20 2.07753 0.00000 0.00000 0.00011 0.00011 2.07764 R21 2.81425 0.00053 0.00000 0.00161 0.00161 2.81586 R22 2.08299 0.00001 0.00000 -0.00025 -0.00025 2.08275 R23 2.87696 -0.00008 0.00000 0.00031 0.00030 2.87727 R24 2.12387 0.00049 0.00000 -0.00035 -0.00035 2.12351 R25 2.12833 -0.00002 0.00000 -0.00014 -0.00014 2.12819 R26 2.12824 0.00000 0.00000 -0.00027 -0.00027 2.12796 R27 2.12327 0.00002 0.00000 0.00141 0.00141 2.12469 A1 2.19755 0.00001 0.00000 0.00158 0.00158 2.19913 A2 1.86779 0.00017 0.00000 0.00030 0.00030 1.86809 A3 2.10295 -0.00014 0.00000 -0.00014 -0.00015 2.10280 A4 2.20102 -0.00003 0.00000 -0.00304 -0.00304 2.19798 A5 1.86736 -0.00024 0.00000 -0.00069 -0.00070 1.86666 A6 2.10296 0.00020 0.00000 0.00119 0.00118 2.10414 A7 2.35359 0.00012 0.00000 0.00078 0.00078 2.35437 A8 1.90306 -0.00017 0.00000 0.00012 0.00012 1.90317 A9 2.02653 0.00005 0.00000 -0.00090 -0.00090 2.02564 A10 2.35385 0.00033 0.00000 -0.00024 -0.00025 2.35360 A11 1.90290 0.00003 0.00000 0.00037 0.00037 1.90327 A12 1.62079 -0.00067 0.00000 -0.00147 -0.00148 1.61931 A13 2.02642 -0.00036 0.00000 -0.00014 -0.00014 2.02628 A14 1.52409 0.00042 0.00000 -0.00638 -0.00638 1.51771 A15 1.56370 0.00031 0.00000 0.00793 0.00795 1.57165 A16 1.88363 0.00021 0.00000 -0.00012 -0.00012 1.88351 A17 2.08834 -0.00012 0.00000 -0.00039 -0.00041 2.08794 A18 2.10432 0.00004 0.00000 0.00009 0.00010 2.10442 A19 2.02183 0.00011 0.00000 0.00009 0.00010 2.02193 A20 2.06006 0.00004 0.00000 0.00084 0.00084 2.06090 A21 2.10844 -0.00001 0.00000 -0.00090 -0.00089 2.10754 A22 2.10122 0.00000 0.00000 0.00030 0.00030 2.10153 A23 2.05986 0.00020 0.00000 0.00101 0.00100 2.06086 A24 2.10168 -0.00013 0.00000 -0.00018 -0.00017 2.10151 A25 2.10884 -0.00005 0.00000 -0.00080 -0.00080 2.10804 A26 2.08793 -0.00001 0.00000 -0.00296 -0.00298 2.08495 A27 2.10429 -0.00004 0.00000 -0.00064 -0.00063 2.10366 A28 2.02178 0.00006 0.00000 0.00185 0.00185 2.02362 A29 1.98174 -0.00035 0.00000 -0.00182 -0.00184 1.97989 A30 1.92299 -0.00003 0.00000 -0.00150 -0.00150 1.92149 A31 1.87210 -0.00002 0.00000 -0.00012 -0.00011 1.87198 A32 1.92234 0.00062 0.00000 0.00363 0.00365 1.92599 A33 1.90380 0.00004 0.00000 -0.00223 -0.00224 1.90156 A34 1.85586 -0.00028 0.00000 0.00218 0.00218 1.85804 A35 1.97799 0.00050 0.00000 0.00297 0.00294 1.98093 A36 1.87125 -0.00015 0.00000 0.00330 0.00331 1.87456 A37 1.92432 0.00007 0.00000 -0.00052 -0.00050 1.92382 A38 1.90362 -0.00015 0.00000 -0.00175 -0.00176 1.90186 A39 1.92601 -0.00040 0.00000 -0.00441 -0.00440 1.92162 A40 1.85567 0.00011 0.00000 0.00048 0.00047 1.85614 A41 1.86161 0.00057 0.00000 -0.00706 -0.00708 1.85453 D1 -0.00307 -0.00012 0.00000 -0.01020 -0.01020 -0.01327 D2 -2.64892 -0.00001 0.00000 -0.00548 -0.00549 -2.65441 D3 2.63682 -0.00006 0.00000 -0.00681 -0.00681 2.63002 D4 -0.00902 0.00004 0.00000 -0.00209 -0.00210 -0.01112 D5 -3.13619 0.00004 0.00000 0.00315 0.00315 -3.13304 D6 0.00694 0.00014 0.00000 0.00318 0.00318 0.01012 D7 -0.46362 0.00014 0.00000 0.00690 0.00690 -0.45672 D8 2.67951 0.00024 0.00000 0.00693 0.00694 2.68645 D9 -3.12687 -0.00024 0.00000 0.00293 0.00293 -3.12394 D10 0.00831 -0.00022 0.00000 0.00036 0.00036 0.00867 D11 -1.57223 -0.00031 0.00000 -0.00755 -0.00756 -1.57979 D12 0.47699 -0.00007 0.00000 0.00873 0.00873 0.48572 D13 -2.67101 -0.00005 0.00000 0.00616 0.00617 -2.66484 D14 2.03163 -0.00014 0.00000 -0.00175 -0.00176 2.02988 D15 -0.00170 -0.00028 0.00000 -0.00294 -0.00295 -0.00465 D16 3.14110 -0.00019 0.00000 -0.00292 -0.00292 3.13818 D17 -0.00394 0.00030 0.00000 0.00163 0.00163 -0.00231 D18 3.13260 0.00032 0.00000 -0.00040 -0.00040 3.13220 D19 1.61729 -0.00030 0.00000 0.00282 0.00281 1.62010 D20 0.09273 -0.00093 0.00000 0.01067 0.01066 0.10339 D21 2.44561 -0.00058 0.00000 0.01030 0.01032 2.45593 D22 -1.81023 -0.00097 0.00000 0.00991 0.00990 -1.80033 D23 0.61032 -0.00034 0.00000 -0.00297 -0.00296 0.60736 D24 -2.70618 -0.00014 0.00000 -0.00134 -0.00133 -2.70751 D25 -2.93703 -0.00022 0.00000 -0.00352 -0.00352 -2.94055 D26 0.02966 -0.00002 0.00000 -0.00189 -0.00188 0.02777 D27 -0.57956 0.00021 0.00000 0.01090 0.01090 -0.56866 D28 1.52193 0.00023 0.00000 0.01278 0.01278 1.53471 D29 -2.74824 0.00031 0.00000 0.01491 0.01491 -2.73333 D30 2.94926 0.00010 0.00000 0.01142 0.01142 2.96068 D31 -1.23244 0.00013 0.00000 0.01329 0.01330 -1.21914 D32 0.78058 0.00020 0.00000 0.01543 0.01543 0.79601 D33 -0.00506 0.00003 0.00000 -0.00123 -0.00122 -0.00628 D34 2.96670 0.00017 0.00000 -0.00108 -0.00108 2.96562 D35 -2.97250 -0.00017 0.00000 -0.00273 -0.00272 -2.97522 D36 -0.00074 -0.00003 0.00000 -0.00258 -0.00258 -0.00332 D37 -0.60372 0.00020 0.00000 -0.00309 -0.00309 -0.60681 D38 2.94502 0.00014 0.00000 0.00142 0.00141 2.94642 D39 2.70844 0.00007 0.00000 -0.00331 -0.00331 2.70514 D40 -0.02601 0.00001 0.00000 0.00120 0.00120 -0.02481 D41 0.58231 -0.00034 0.00000 0.01072 0.01071 0.59302 D42 2.74788 0.00020 0.00000 0.01300 0.01300 2.76088 D43 -1.52227 -0.00016 0.00000 0.01473 0.01473 -1.50754 D44 -2.94782 -0.00031 0.00000 0.00592 0.00591 -2.94191 D45 -0.78224 0.00023 0.00000 0.00820 0.00820 -0.77405 D46 1.23078 -0.00013 0.00000 0.00993 0.00993 1.24072 D47 -0.00326 0.00007 0.00000 -0.01397 -0.01398 -0.01723 D48 -2.08628 0.00004 0.00000 -0.01883 -0.01882 -2.10510 D49 2.16450 0.00023 0.00000 -0.01587 -0.01587 2.14863 D50 -2.16918 -0.00011 0.00000 -0.01346 -0.01346 -2.18265 D51 2.03098 -0.00014 0.00000 -0.01832 -0.01831 2.01267 D52 -0.00142 0.00004 0.00000 -0.01536 -0.01536 -0.01678 D53 2.08336 -0.00015 0.00000 -0.01686 -0.01686 2.06650 D54 0.00033 -0.00018 0.00000 -0.02171 -0.02171 -0.02137 D55 -2.03207 0.00000 0.00000 -0.01875 -0.01875 -2.05082 D56 -0.75389 -0.00055 0.00000 -0.00872 -0.00869 -0.76259 D57 1.44563 -0.00057 0.00000 -0.00952 -0.00952 1.43611 D58 -2.77713 -0.00035 0.00000 -0.00901 -0.00900 -2.78613 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.031112 0.001800 NO RMS Displacement 0.006822 0.001200 NO Predicted change in Energy=-1.193921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722676 1.349307 -0.222478 2 6 0 0.685285 1.306261 -0.283252 3 1 0 -1.353748 2.184831 -0.534677 4 1 0 1.335307 2.098736 -0.661868 5 6 0 -1.207338 -0.051153 -0.350124 6 8 0 -2.304999 -0.584468 -0.369690 7 6 0 1.069756 -0.124139 -0.432836 8 8 0 2.127569 -0.726786 -0.516612 9 8 0 -0.097817 -0.912713 -0.471322 10 6 0 -1.273349 1.711650 1.848627 11 6 0 -0.596893 2.930288 1.885467 12 6 0 0.797975 2.910369 1.815505 13 6 0 1.432821 1.672338 1.720605 14 6 0 0.855394 0.496359 2.430544 15 6 0 -0.665914 0.512284 2.490779 16 1 0 -2.366480 1.681152 1.710749 17 1 0 -1.144697 3.880085 1.803844 18 1 0 1.361495 3.843896 1.675016 19 1 0 2.506569 1.610730 1.479802 20 1 0 1.217811 -0.456334 1.957505 21 1 0 -0.989600 0.507388 3.569313 22 1 0 -1.080644 -0.426492 2.031617 23 1 0 1.263113 0.506570 3.480286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409929 0.000000 3 H 1.092621 2.234447 0.000000 4 H 2.233831 1.092655 2.693438 0.000000 5 C 1.487440 2.330035 2.248359 3.344286 0.000000 6 O 2.502978 3.538943 2.932766 4.531752 1.220519 7 C 2.329830 1.488704 3.348893 2.250366 2.279764 8 O 3.538442 2.503581 4.538436 2.938086 3.406729 9 O 2.359896 2.360607 3.343076 3.340506 1.409969 10 C 2.173478 2.923267 2.431152 3.641086 2.818924 11 C 2.637945 2.997463 2.643035 3.303603 3.776175 12 C 2.983734 2.643982 3.267977 2.661738 4.181129 13 C 2.919947 2.169854 3.621314 2.422292 3.772105 14 C 3.202554 2.837176 4.064945 3.515813 3.505245 15 C 2.839999 3.186124 3.524757 4.057203 2.946409 16 H 2.559215 3.664676 2.514211 4.416663 2.931158 17 H 3.269392 3.785416 2.895906 3.924712 4.483094 18 H 3.763938 3.275922 3.873988 2.916727 5.086404 19 H 3.659798 2.553065 4.392011 2.489328 4.461344 20 H 3.431932 2.900227 4.449679 3.661052 3.372043 21 H 3.893297 4.276178 4.448501 5.083353 3.965017 22 H 2.891807 3.388149 3.671438 4.412307 2.414460 23 H 4.285327 3.890708 5.077839 4.438202 4.591973 6 7 8 9 10 6 O 0.000000 7 C 3.406590 0.000000 8 O 4.437284 1.220315 0.000000 9 O 2.233769 1.409452 2.233599 0.000000 10 C 3.355202 3.750377 4.806928 3.694769 0.000000 11 C 4.511858 4.181121 5.154305 4.535658 1.394285 12 C 5.159206 3.786442 4.520562 4.544005 2.393409 13 C 4.840847 2.827801 3.353149 3.718856 2.709481 14 C 4.358621 2.937671 3.435147 3.363766 2.519346 15 C 3.474441 3.459061 4.287568 3.335775 1.489904 16 H 3.076530 4.434157 5.563791 4.078774 1.102214 17 H 5.099292 5.093167 6.108641 5.407703 2.172710 18 H 6.102000 4.502606 5.126522 5.418643 3.393968 19 H 5.602740 2.955062 3.097304 4.117946 3.799209 20 H 4.224032 2.417851 2.649917 2.799708 3.304222 21 H 4.293969 4.544994 5.285330 4.374780 2.119321 22 H 2.700051 3.284686 4.108074 2.732593 2.154592 23 H 5.361352 3.968338 4.271258 4.413808 3.247794 11 12 13 14 15 11 C 0.000000 12 C 1.396763 0.000000 13 C 2.393607 1.394544 0.000000 14 C 2.886218 2.491789 1.490088 0.000000 15 C 2.493573 2.889598 2.518647 1.522583 0.000000 16 H 2.173087 3.396428 3.799324 3.507465 2.206042 17 H 1.099485 2.171281 3.394801 3.980292 3.470331 18 H 2.171233 1.099439 2.173207 3.468857 3.984407 19 H 3.396656 2.172797 1.102141 2.207286 3.506181 20 H 3.842857 3.395749 2.152579 1.123715 2.184267 21 H 2.976576 3.470675 3.262355 2.168161 1.126070 22 H 3.394605 3.835434 3.289274 2.181522 1.124336 23 H 3.446372 2.960760 2.117615 1.126187 2.168018 16 17 18 19 20 16 H 0.000000 17 H 2.517286 0.000000 18 H 4.310051 2.509763 0.000000 19 H 4.879026 4.311232 2.517207 0.000000 20 H 4.180535 4.940606 4.311893 2.482307 0.000000 21 H 2.593796 3.809990 4.499812 4.219789 2.898164 22 H 2.489677 4.313072 4.932284 4.162075 2.299844 23 H 4.205335 4.470863 3.795580 2.601401 1.802247 21 22 23 21 H 0.000000 22 H 1.801369 0.000000 23 H 2.254472 2.909028 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 0.300368 -0.713579 -1.099798 2 6 0 0.288537 0.696231 -1.113761 3 1 0 -0.058230 -1.366799 -1.898879 4 1 0 -0.070417 1.326419 -1.931019 5 6 0 1.437822 -1.131253 -0.237114 6 8 0 1.906081 -2.202959 0.111950 7 6 0 1.410527 1.148331 -0.246016 8 8 0 1.843526 2.233879 0.105077 9 8 0 2.082037 0.018708 0.263477 10 6 0 -1.342390 -1.365128 0.165444 11 6 0 -2.296887 -0.744337 -0.639281 12 6 0 -2.318535 0.651782 -0.675758 13 6 0 -1.389158 1.343177 0.100764 14 6 0 -0.980711 0.788323 1.422003 15 6 0 -0.941920 -0.733429 1.454007 16 1 0 -1.160457 -2.449223 0.084732 17 1 0 -2.900982 -1.328992 -1.347881 18 1 0 -2.937455 1.179596 -1.415431 19 1 0 -1.244656 2.427673 -0.032294 20 1 0 0.014685 1.211122 1.727227 21 1 0 -1.653994 -1.101176 2.245049 22 1 0 0.080590 -1.087553 1.759291 23 1 0 -1.728150 1.151201 2.182235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199012 0.8827723 0.6767544 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 424.8589485130 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= 12.526096 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388532 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275346 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= -1.410341 Diff=-0.135D+00 RMSDP= 0.292D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.372292 Diff= 0.380D-01 RMSDP= 0.118D-03. It= 6 PL= 0.661D-03 DiagD=F ESCF= -1.372645 Diff=-0.354D-03 RMSDP= 0.112D-03. It= 7 PL= 0.540D-04 DiagD=F ESCF= -1.372848 Diff=-0.202D-03 RMSDP= 0.133D-04. It= 8 PL= 0.229D-04 DiagD=F ESCF= -1.372758 Diff= 0.901D-04 RMSDP= 0.932D-05. It= 9 PL= 0.159D-04 DiagD=F ESCF= -1.372759 Diff=-0.139D-05 RMSDP= 0.133D-04. It= 10 PL= 0.800D-05 DiagD=F ESCF= -1.372761 Diff=-0.203D-05 RMSDP= 0.363D-05. It= 11 PL= 0.705D-05 DiagD=F ESCF= -1.372760 Diff= 0.567D-06 RMSDP= 0.275D-05. 3-point extrapolation. It= 12 PL= 0.517D-05 DiagD=F ESCF= -1.372761 Diff=-0.119D-06 RMSDP= 0.785D-05. It= 13 PL= 0.215D-04 DiagD=F ESCF= -1.372761 Diff=-0.423D-07 RMSDP= 0.311D-05. It= 14 PL= 0.542D-05 DiagD=F ESCF= -1.372760 Diff= 0.867D-07 RMSDP= 0.236D-05. It= 15 PL= 0.425D-05 DiagD=F ESCF= -1.372761 Diff=-0.870D-07 RMSDP= 0.774D-05. It= 16 PL= 0.685D-06 DiagD=F ESCF= -1.372761 Diff=-0.528D-06 RMSDP= 0.962D-07. It= 17 PL= 0.441D-06 DiagD=F ESCF= -1.372761 Diff= 0.409D-06 RMSDP= 0.677D-07. Energy= -0.050449014022 NIter= 18. Dipole moment= -2.063856 -0.022677 -0.713831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014421 0.000110212 -0.000025605 2 6 -0.000223804 0.000061876 0.000559391 3 1 0.000059403 -0.000090072 0.000104145 4 1 0.000055163 -0.000158848 0.000150171 5 6 0.000012433 -0.000406330 -0.000034312 6 8 -0.000036341 0.000051353 -0.000185201 7 6 -0.000367902 0.000548676 0.000150293 8 8 0.000445718 -0.000207634 -0.000628520 9 8 -0.000068330 0.000067798 0.000384226 10 6 -0.000098466 -0.000111749 0.000398531 11 6 -0.000061717 0.000072839 -0.000638410 12 6 0.000138189 -0.000016501 -0.000367651 13 6 0.000094492 0.000149179 0.000402751 14 6 -0.000060580 0.000499108 -0.000302492 15 6 0.000357130 -0.000397210 -0.000469154 16 1 -0.000014067 0.000090248 0.000080672 17 1 0.000026973 0.000029599 -0.000004979 18 1 -0.000017200 0.000024284 0.000046190 19 1 0.000053635 -0.000017823 0.000184591 20 1 -0.000449981 -0.000255396 0.000222709 21 1 -0.000297115 0.000018997 -0.000082289 22 1 0.000174575 0.000159825 0.000152595 23 1 0.000292212 -0.000222431 -0.000097651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638410 RMS 0.000252496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000532051 RMS 0.000168793 Search for a saddle point. Step number 42 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.08330 0.00091 0.00910 0.01191 0.01373 Eigenvalues --- 0.01525 0.01999 0.02071 0.02470 0.02533 Eigenvalues --- 0.03072 0.03374 0.03829 0.04267 0.04453 Eigenvalues --- 0.05596 0.06211 0.06870 0.07638 0.08061 Eigenvalues --- 0.08464 0.09433 0.10024 0.10351 0.10872 Eigenvalues --- 0.11239 0.11408 0.11684 0.11887 0.14997 Eigenvalues --- 0.15611 0.17138 0.17877 0.20390 0.21986 Eigenvalues --- 0.24847 0.27185 0.29063 0.30878 0.32389 Eigenvalues --- 0.33071 0.33664 0.35197 0.35295 0.35900 Eigenvalues --- 0.36718 0.37059 0.37671 0.39244 0.41809 Eigenvalues --- 0.43044 0.44643 0.47088 0.49845 0.52196 Eigenvalues --- 0.62248 0.69768 0.75241 0.84660 1.09030 Eigenvalues --- 1.21217 1.27524 1.753521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17137 -0.00050 0.00365 0.01066 -0.00292 R6 R7 R8 R9 R10 1 0.31216 0.31083 -0.00561 0.01752 0.09604 R11 R12 R13 R14 R15 1 -0.00195 -0.00817 -0.04750 -0.13126 -0.01651 R16 R17 R18 R19 R20 1 -0.00589 0.15228 0.00081 -0.12865 0.00135 R21 R22 R23 R24 R25 1 -0.03750 -0.00485 0.01471 0.01752 0.00550 R26 R27 A1 A2 A3 1 0.00592 -0.00841 0.07258 0.02218 0.01143 A4 A5 A6 A7 A8 1 0.03820 0.04453 0.04611 0.02557 -0.03203 A9 A10 A11 A12 A13 1 0.00639 0.02264 -0.03627 -0.02254 0.01358 A14 A15 A16 A17 A18 1 -0.02967 0.06162 0.00107 -0.02186 0.04362 A19 A20 A21 A22 A23 1 0.04009 0.04480 0.01732 -0.05908 0.05643 A24 A25 A26 A27 A28 1 -0.06127 0.01075 -0.01752 0.03839 0.03443 A29 A30 A31 A32 A33 1 0.05476 0.06937 -0.06242 -0.03960 -0.04086 A34 A35 A36 A37 A38 1 0.01428 0.05065 -0.03636 0.03754 -0.04735 A39 A40 A41 D1 D2 1 -0.00938 -0.00032 0.15111 0.00645 -0.26737 D3 D4 D5 D6 D7 1 0.22277 -0.05104 -0.07035 -0.00863 0.15234 D8 D9 D10 D11 D12 1 0.21407 0.10283 0.09456 0.03907 -0.15052 D13 D14 D15 D16 D17 1 -0.15879 -0.21428 0.06815 0.11679 -0.09947 D18 D19 D20 D21 D22 1 -0.10589 -0.10269 -0.05944 -0.03663 -0.02590 D23 D24 D25 D26 D27 1 -0.15413 -0.14024 0.02894 0.04284 0.15176 D28 D29 D30 D31 D32 1 0.09872 0.09769 -0.02461 -0.07766 -0.07869 D33 D34 D35 D36 D37 1 -0.01516 0.02509 -0.03685 0.00340 0.17603 D38 D39 D40 D41 D42 1 0.01530 0.14290 -0.01783 -0.16561 -0.12373 D43 D44 D45 D46 D47 1 -0.10539 -0.01039 0.03149 0.04982 0.00209 D48 D49 D50 D51 D52 1 0.04849 0.08153 -0.09926 -0.05286 -0.01982 D53 D54 D55 D56 D57 1 -0.07004 -0.02364 0.00940 -0.08712 0.00504 D58 1 -0.05651 RFO step: Lambda0=1.300978073D-06 Lambda=-1.65533015D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228452 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66438 0.00005 0.00000 -0.00074 -0.00074 2.66364 R2 2.06475 0.00006 0.00000 0.00000 0.00000 2.06475 R3 2.81085 0.00016 0.00000 0.00068 0.00068 2.81153 R4 2.06482 -0.00004 0.00000 0.00009 0.00009 2.06491 R5 2.81324 -0.00001 0.00000 -0.00053 -0.00053 2.81272 R6 4.59421 -0.00044 0.00000 0.00518 0.00519 4.59940 R7 4.57747 -0.00022 0.00000 -0.00122 -0.00122 4.57625 R8 2.30645 0.00001 0.00000 -0.00004 -0.00004 2.30640 R9 2.66445 -0.00021 0.00000 -0.00055 -0.00055 2.66391 R10 4.56267 -0.00001 0.00000 -0.00197 -0.00197 4.56069 R11 2.30606 0.00053 0.00000 0.00019 0.00019 2.30625 R12 2.66348 0.00008 0.00000 0.00008 0.00008 2.66356 R13 4.56908 0.00021 0.00000 0.00117 0.00117 4.57025 R14 2.63482 0.00018 0.00000 -0.00013 -0.00013 2.63468 R15 2.81551 -0.00010 0.00000 0.00060 0.00060 2.81611 R16 2.08288 0.00000 0.00000 0.00016 0.00016 2.08304 R17 2.63950 0.00014 0.00000 0.00099 0.00099 2.64049 R18 2.07773 0.00001 0.00000 -0.00006 -0.00006 2.07767 R19 2.63531 -0.00006 0.00000 -0.00085 -0.00085 2.63446 R20 2.07764 0.00001 0.00000 -0.00010 -0.00010 2.07754 R21 2.81586 -0.00012 0.00000 -0.00117 -0.00117 2.81468 R22 2.08275 0.00001 0.00000 0.00014 0.00014 2.08288 R23 2.87727 -0.00025 0.00000 -0.00044 -0.00044 2.87683 R24 2.12351 -0.00008 0.00000 0.00035 0.00035 2.12386 R25 2.12819 0.00001 0.00000 0.00020 0.00020 2.12838 R26 2.12796 0.00001 0.00000 0.00016 0.00016 2.12813 R27 2.12469 -0.00026 0.00000 -0.00095 -0.00095 2.12373 A1 2.19913 -0.00011 0.00000 -0.00099 -0.00099 2.19815 A2 1.86809 0.00006 0.00000 -0.00015 -0.00015 1.86795 A3 2.10280 -0.00002 0.00000 -0.00009 -0.00009 2.10271 A4 2.19798 0.00001 0.00000 0.00178 0.00178 2.19976 A5 1.86666 -0.00004 0.00000 0.00030 0.00030 1.86696 A6 2.10414 -0.00012 0.00000 -0.00098 -0.00098 2.10315 A7 2.35437 0.00001 0.00000 -0.00048 -0.00048 2.35389 A8 1.90317 -0.00011 0.00000 -0.00016 -0.00016 1.90302 A9 2.02564 0.00010 0.00000 0.00064 0.00064 2.02628 A10 2.35360 0.00016 0.00000 0.00006 0.00006 2.35366 A11 1.90327 -0.00005 0.00000 -0.00006 -0.00006 1.90321 A12 1.61931 0.00005 0.00000 0.00079 0.00079 1.62010 A13 2.02628 -0.00011 0.00000 0.00002 0.00002 2.02630 A14 1.51771 0.00007 0.00000 0.00141 0.00141 1.51912 A15 1.57165 0.00008 0.00000 0.00007 0.00007 1.57171 A16 1.88351 0.00015 0.00000 0.00006 0.00006 1.88358 A17 2.08794 0.00026 0.00000 0.00183 0.00183 2.08977 A18 2.10442 -0.00014 0.00000 -0.00111 -0.00111 2.10331 A19 2.02193 -0.00004 0.00000 -0.00019 -0.00019 2.02174 A20 2.06090 -0.00005 0.00000 0.00008 0.00007 2.06097 A21 2.10754 0.00007 0.00000 0.00030 0.00030 2.10784 A22 2.10153 0.00000 0.00000 -0.00032 -0.00032 2.10121 A23 2.06086 -0.00017 0.00000 -0.00070 -0.00070 2.06016 A24 2.10151 0.00008 0.00000 0.00021 0.00021 2.10172 A25 2.10804 0.00011 0.00000 0.00072 0.00072 2.10876 A26 2.08495 0.00024 0.00000 0.00130 0.00130 2.08624 A27 2.10366 0.00000 0.00000 0.00061 0.00061 2.10427 A28 2.02362 -0.00017 0.00000 -0.00107 -0.00107 2.02255 A29 1.97989 0.00014 0.00000 0.00130 0.00130 1.98120 A30 1.92149 0.00002 0.00000 0.00216 0.00216 1.92365 A31 1.87198 -0.00015 0.00000 -0.00114 -0.00114 1.87084 A32 1.92599 -0.00015 0.00000 -0.00309 -0.00309 1.92290 A33 1.90156 0.00016 0.00000 0.00173 0.00173 1.90328 A34 1.85804 -0.00003 0.00000 -0.00104 -0.00104 1.85700 A35 1.98093 -0.00014 0.00000 -0.00142 -0.00142 1.97951 A36 1.87456 -0.00009 0.00000 -0.00163 -0.00163 1.87293 A37 1.92382 0.00008 0.00000 0.00044 0.00044 1.92426 A38 1.90186 0.00019 0.00000 0.00207 0.00207 1.90393 A39 1.92162 0.00004 0.00000 0.00196 0.00196 1.92357 A40 1.85614 -0.00008 0.00000 -0.00150 -0.00150 1.85464 A41 1.85453 -0.00031 0.00000 -0.00162 -0.00162 1.85291 D1 -0.01327 -0.00003 0.00000 0.00411 0.00411 -0.00916 D2 -2.65441 0.00032 0.00000 0.00227 0.00227 -2.65214 D3 2.63002 -0.00019 0.00000 0.00164 0.00164 2.63166 D4 -0.01112 0.00017 0.00000 -0.00020 -0.00020 -0.01131 D5 -3.13304 0.00015 0.00000 0.00100 0.00100 -3.13204 D6 0.01012 -0.00007 0.00000 0.00100 0.00100 0.01112 D7 -0.45672 -0.00002 0.00000 -0.00161 -0.00161 -0.45833 D8 2.68645 -0.00024 0.00000 -0.00161 -0.00161 2.68484 D9 -3.12394 -0.00046 0.00000 -0.00379 -0.00379 -3.12773 D10 0.00867 -0.00021 0.00000 -0.00067 -0.00067 0.00800 D11 -1.57979 -0.00031 0.00000 -0.00101 -0.00101 -1.58080 D12 0.48572 -0.00018 0.00000 -0.00643 -0.00643 0.47929 D13 -2.66484 0.00007 0.00000 -0.00331 -0.00331 -2.66816 D14 2.02988 -0.00002 0.00000 -0.00366 -0.00365 2.02623 D15 -0.00465 -0.00006 0.00000 -0.00142 -0.00142 -0.00607 D16 3.13818 -0.00024 0.00000 -0.00142 -0.00142 3.13677 D17 -0.00231 0.00017 0.00000 0.00130 0.00130 -0.00101 D18 3.13220 0.00037 0.00000 0.00376 0.00376 3.13596 D19 1.62010 0.00025 0.00000 0.00216 0.00216 1.62226 D20 0.10339 -0.00043 0.00000 0.00048 0.00048 0.10387 D21 2.45593 -0.00027 0.00000 0.00054 0.00054 2.45647 D22 -1.80033 -0.00038 0.00000 0.00052 0.00052 -1.79981 D23 0.60736 -0.00029 0.00000 -0.00202 -0.00202 0.60534 D24 -2.70751 -0.00014 0.00000 -0.00168 -0.00168 -2.70919 D25 -2.94055 -0.00006 0.00000 -0.00055 -0.00055 -2.94110 D26 0.02777 0.00008 0.00000 -0.00021 -0.00021 0.02756 D27 -0.56866 0.00022 0.00000 0.00306 0.00306 -0.56560 D28 1.53471 0.00031 0.00000 0.00365 0.00365 1.53835 D29 -2.73333 0.00021 0.00000 0.00119 0.00119 -2.73214 D30 2.96068 0.00003 0.00000 0.00189 0.00189 2.96257 D31 -1.21914 0.00013 0.00000 0.00248 0.00248 -1.21666 D32 0.79601 0.00002 0.00000 0.00003 0.00003 0.79604 D33 -0.00628 0.00010 0.00000 -0.00038 -0.00038 -0.00666 D34 2.96562 0.00017 0.00000 0.00121 0.00121 2.96683 D35 -2.97522 -0.00006 0.00000 -0.00078 -0.00078 -2.97600 D36 -0.00332 0.00002 0.00000 0.00081 0.00081 -0.00250 D37 -0.60681 0.00020 0.00000 0.00217 0.00218 -0.60464 D38 2.94642 0.00007 0.00000 0.00010 0.00010 2.94653 D39 2.70514 0.00013 0.00000 0.00063 0.00063 2.70576 D40 -0.02481 -0.00001 0.00000 -0.00144 -0.00145 -0.02626 D41 0.59302 -0.00016 0.00000 -0.00069 -0.00069 0.59233 D42 2.76088 -0.00024 0.00000 -0.00213 -0.00213 2.75875 D43 -1.50754 -0.00034 0.00000 -0.00287 -0.00287 -1.51041 D44 -2.94191 0.00000 0.00000 0.00164 0.00164 -2.94026 D45 -0.77405 -0.00008 0.00000 0.00021 0.00021 -0.77384 D46 1.24072 -0.00018 0.00000 -0.00054 -0.00054 1.24018 D47 -0.01723 0.00002 0.00000 -0.00151 -0.00151 -0.01875 D48 -2.10510 0.00009 0.00000 0.00003 0.00003 -2.10507 D49 2.14863 0.00006 0.00000 -0.00047 -0.00047 2.14816 D50 -2.18265 0.00001 0.00000 -0.00293 -0.00293 -2.18558 D51 2.01267 0.00007 0.00000 -0.00139 -0.00139 2.01128 D52 -0.01678 0.00004 0.00000 -0.00189 -0.00189 -0.01867 D53 2.06650 0.00004 0.00000 -0.00093 -0.00093 2.06557 D54 -0.02137 0.00010 0.00000 0.00061 0.00061 -0.02076 D55 -2.05082 0.00007 0.00000 0.00012 0.00012 -2.05071 D56 -0.76259 -0.00023 0.00000 -0.00109 -0.00109 -0.76367 D57 1.43611 -0.00014 0.00000 -0.00007 -0.00008 1.43603 D58 -2.78613 -0.00006 0.00000 -0.00026 -0.00026 -2.78639 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.007030 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-7.624560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722677 1.351165 -0.222006 2 6 0 0.684841 1.306444 -0.282791 3 1 0 -1.352005 2.187015 -0.536833 4 1 0 1.337449 2.097495 -0.660066 5 6 0 -1.208906 -0.049184 -0.349079 6 8 0 -2.307381 -0.580747 -0.369196 7 6 0 1.067986 -0.124117 -0.431473 8 8 0 2.125237 -0.727538 -0.518163 9 8 0 -0.100332 -0.911727 -0.468567 10 6 0 -1.272286 1.709612 1.848451 11 6 0 -0.597457 2.929123 1.883582 12 6 0 0.797992 2.910989 1.814284 13 6 0 1.433525 1.673599 1.722254 14 6 0 0.856732 0.497457 2.431135 15 6 0 -0.664431 0.509754 2.490023 16 1 0 -2.365490 1.678710 1.710565 17 1 0 -1.146184 3.878221 1.800469 18 1 0 1.360530 3.845029 1.673664 19 1 0 2.507481 1.611560 1.482155 20 1 0 1.218660 -0.456256 1.959340 21 1 0 -0.991306 0.504198 3.567683 22 1 0 -1.078391 -0.428695 2.030734 23 1 0 1.265350 0.508053 3.480635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409539 0.000000 3 H 1.092619 2.233536 0.000000 4 H 2.234508 1.092701 2.693764 0.000000 5 C 1.487798 2.329892 2.248625 3.344976 0.000000 6 O 2.503046 3.538693 2.932807 4.532370 1.220497 7 C 2.329551 1.488426 3.347953 2.249538 2.279614 8 O 3.538266 2.503442 4.537199 2.936248 3.406650 9 O 2.359827 2.360358 3.342685 3.340553 1.409679 10 C 2.171946 2.921487 2.433896 3.640581 2.815408 11 C 2.634223 2.995087 2.641681 3.302365 3.772129 12 C 2.981939 2.642932 3.267167 2.659924 4.179761 13 C 2.921184 2.171528 3.623016 2.421645 3.773704 14 C 3.203515 2.837147 4.067181 3.513792 3.506462 15 C 2.840153 3.184925 3.528147 4.056046 2.944379 16 H 2.557529 3.662864 2.517206 4.416677 2.926677 17 H 3.264319 3.782415 2.892321 3.923474 4.477611 18 H 3.762004 3.275467 3.872099 2.915597 5.085114 19 H 3.661406 2.555415 4.393529 2.488819 4.463521 20 H 3.434214 2.901590 4.452649 3.660197 3.374550 21 H 3.892461 4.275420 4.450733 5.082869 3.961642 22 H 2.892969 3.387048 3.675487 4.411159 2.413416 23 H 4.286332 3.890732 5.080306 4.435869 4.593383 6 7 8 9 10 6 O 0.000000 7 C 3.406684 0.000000 8 O 4.437549 1.220414 0.000000 9 O 2.233940 1.409493 2.233728 0.000000 10 C 3.351885 3.746664 4.804552 3.689643 0.000000 11 C 4.507554 4.177972 5.152922 4.531210 1.394215 12 C 5.157824 3.785259 4.521146 4.542196 2.393851 13 C 4.842584 2.829123 3.356097 3.719720 2.708992 14 C 4.360734 2.936922 3.436288 3.363041 2.518245 15 C 3.473272 3.455170 4.285128 3.330476 1.490222 16 H 3.071471 4.430268 5.560925 4.073073 1.102299 17 H 5.092958 5.089482 6.106657 5.402400 2.172802 18 H 6.100356 4.502366 5.128084 5.417563 3.394448 19 H 5.605053 2.957481 3.101413 4.119828 3.798740 20 H 4.227357 2.418472 2.652074 2.800344 3.302740 21 H 4.290475 4.541884 5.284330 4.369209 2.118426 22 H 2.700593 3.280574 4.104804 2.726981 2.154804 23 H 5.363869 3.967768 4.272760 4.413282 3.247671 11 12 13 14 15 11 C 0.000000 12 C 1.397286 0.000000 13 C 2.393169 1.394097 0.000000 14 C 2.885737 2.491804 1.489467 0.000000 15 C 2.495115 2.891580 2.519013 1.522353 0.000000 16 H 2.172420 3.396599 3.799037 3.506750 2.206267 17 H 1.099453 2.171532 3.394316 3.979821 3.471908 18 H 2.171788 1.099388 2.173200 3.468978 3.986348 19 H 3.396727 2.172827 1.102215 2.206074 3.505824 20 H 3.842500 3.396519 2.153754 1.123900 2.181933 21 H 2.978518 3.473994 3.263880 2.169569 1.126156 22 H 3.395275 3.836815 3.290064 2.182380 1.123831 23 H 3.447058 2.961292 2.116291 1.126291 2.169186 16 17 18 19 20 16 H 0.000000 17 H 2.516474 0.000000 18 H 4.310165 2.510139 0.000000 19 H 4.878784 4.311421 2.518046 0.000000 20 H 4.179246 4.940184 4.313095 2.482867 0.000000 21 H 2.591668 3.811963 4.503286 4.221041 2.897100 22 H 2.490037 4.313600 4.933615 4.161978 2.298326 23 H 4.205542 4.471744 3.796000 2.598950 1.801780 21 22 23 21 H 0.000000 22 H 1.800024 0.000000 23 H 2.258337 2.910813 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 0.300364 -0.713337 -1.100139 2 6 0 0.287107 0.696072 -1.113960 3 1 0 -0.055588 -1.365965 -1.900884 4 1 0 -0.073123 1.327588 -1.929691 5 6 0 1.438283 -1.129832 -0.236881 6 8 0 1.907745 -2.201269 0.111315 7 6 0 1.407866 1.149562 -0.245826 8 8 0 1.841403 2.235776 0.102879 9 8 0 2.079945 0.020731 0.264784 10 6 0 -1.337869 -1.365853 0.167837 11 6 0 -2.292958 -0.749036 -0.639118 12 6 0 -2.319053 0.647484 -0.677311 13 6 0 -1.393416 1.341728 0.100332 14 6 0 -0.983047 0.789268 1.421277 15 6 0 -0.937805 -0.732019 1.455845 16 1 0 -1.153573 -2.449711 0.088149 17 1 0 -2.894395 -1.336164 -1.347885 18 1 0 -2.939239 1.172601 -1.417769 19 1 0 -1.251163 2.426600 -0.032690 20 1 0 0.011487 1.213679 1.727755 21 1 0 -1.647861 -1.103677 2.246995 22 1 0 0.085194 -1.083224 1.761007 23 1 0 -1.731305 1.152149 2.180855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195968 0.8833986 0.6772182 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 424.9129931480 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= 12.520108 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.389296 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275580 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.410538 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.372500 Diff= 0.380D-01 RMSDP= 0.121D-03. It= 6 PL= 0.644D-03 DiagD=F ESCF= -1.372864 Diff=-0.364D-03 RMSDP= 0.119D-03. It= 7 PL= 0.558D-04 DiagD=F ESCF= -1.373084 Diff=-0.220D-03 RMSDP= 0.174D-04. It= 8 PL= 0.271D-04 DiagD=F ESCF= -1.372989 Diff= 0.950D-04 RMSDP= 0.126D-04. It= 9 PL= 0.203D-04 DiagD=F ESCF= -1.372992 Diff=-0.252D-05 RMSDP= 0.198D-04. It= 10 PL= 0.930D-05 DiagD=F ESCF= -1.372996 Diff=-0.434D-05 RMSDP= 0.462D-05. 4-point extrapolation. It= 11 PL= 0.843D-05 DiagD=F ESCF= -1.372995 Diff= 0.152D-05 RMSDP= 0.350D-05. It= 12 PL= 0.100D-04 DiagD=F ESCF= -1.372995 Diff=-0.117D-06 RMSDP= 0.253D-04. It= 13 PL= 0.107D-04 DiagD=F ESCF= -1.373000 Diff=-0.545D-05 RMSDP= 0.402D-05. It= 14 PL= 0.535D-05 DiagD=F ESCF= -1.372995 Diff= 0.545D-05 RMSDP= 0.305D-05. 3-point extrapolation. It= 15 PL= 0.479D-05 DiagD=F ESCF= -1.372995 Diff=-0.145D-06 RMSDP= 0.101D-04. It= 16 PL= 0.227D-04 DiagD=F ESCF= -1.372995 Diff=-0.386D-07 RMSDP= 0.336D-05. It= 17 PL= 0.504D-05 DiagD=F ESCF= -1.372995 Diff= 0.817D-07 RMSDP= 0.255D-05. It= 18 PL= 0.412D-05 DiagD=F ESCF= -1.372995 Diff=-0.102D-06 RMSDP= 0.920D-05. It= 19 PL= 0.875D-06 DiagD=F ESCF= -1.372996 Diff=-0.728D-06 RMSDP= 0.285D-06. It= 20 PL= 0.469D-06 DiagD=F ESCF= -1.372995 Diff= 0.592D-06 RMSDP= 0.220D-06. It= 21 PL= 0.256D-06 DiagD=F ESCF= -1.372995 Diff=-0.820D-09 RMSDP= 0.273D-06. It= 22 PL= 0.232D-06 DiagD=F ESCF= -1.372995 Diff=-0.821D-09 RMSDP= 0.957D-07. Energy= -0.050457624990 NIter= 23. Dipole moment= -2.062527 -0.025426 -0.711248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092687 -0.000096133 -0.000429781 2 6 0.000116977 0.000071074 0.000394189 3 1 -0.000037105 -0.000068522 0.000262289 4 1 -0.000071613 -0.000125058 0.000129811 5 6 -0.000045862 -0.000143123 -0.000001870 6 8 -0.000043054 -0.000004320 -0.000188878 7 6 -0.000109446 0.000368076 -0.000054489 8 8 0.000244840 -0.000140734 -0.000496732 9 8 -0.000024329 -0.000151214 0.000347609 10 6 -0.000309341 0.000038905 0.000335708 11 6 0.000293968 -0.000033618 -0.000426774 12 6 -0.000308266 0.000021579 -0.000121614 13 6 0.000423310 0.000189994 0.000207722 14 6 -0.000196782 -0.000264157 0.000024915 15 6 0.000121228 0.000578808 -0.000221462 16 1 -0.000017131 0.000044499 0.000126908 17 1 0.000005040 0.000014880 -0.000011438 18 1 -0.000030593 0.000012407 -0.000012363 19 1 0.000034030 0.000065761 0.000147996 20 1 -0.000216427 -0.000081897 0.000122805 21 1 -0.000064603 -0.000003869 -0.000018735 22 1 0.000217538 -0.000071701 -0.000072031 23 1 0.000110307 -0.000221634 -0.000043785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578808 RMS 0.000200293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000691904 RMS 0.000175285 Search for a saddle point. Step number 43 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.08844 0.00218 0.00687 0.01231 0.01294 Eigenvalues --- 0.01551 0.01999 0.02070 0.02372 0.02508 Eigenvalues --- 0.03057 0.03328 0.03821 0.04144 0.04449 Eigenvalues --- 0.05721 0.06218 0.06868 0.07823 0.08157 Eigenvalues --- 0.08462 0.09454 0.09880 0.10375 0.10976 Eigenvalues --- 0.11252 0.11414 0.11684 0.11904 0.15237 Eigenvalues --- 0.15655 0.17118 0.17866 0.20188 0.22019 Eigenvalues --- 0.24854 0.27154 0.29041 0.30419 0.32393 Eigenvalues --- 0.33089 0.33682 0.35218 0.35291 0.35910 Eigenvalues --- 0.36720 0.37060 0.37701 0.39236 0.41739 Eigenvalues --- 0.43094 0.44646 0.47062 0.49875 0.52220 Eigenvalues --- 0.62215 0.69781 0.75267 0.84628 1.09153 Eigenvalues --- 1.21207 1.27348 1.746701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16961 -0.00172 0.00490 0.00743 -0.00439 R6 R7 R8 R9 R10 1 0.32290 0.29053 -0.00540 0.01626 0.07664 R11 R12 R13 R14 R15 1 -0.00203 -0.00577 -0.01894 -0.13195 -0.01714 R16 R17 R18 R19 R20 1 -0.00562 0.15010 0.00089 -0.12783 0.00127 R21 R22 R23 R24 R25 1 -0.03547 -0.00487 0.01355 0.01938 0.00592 R26 R27 A1 A2 A3 1 0.00623 -0.00662 0.06752 0.02229 0.01010 A4 A5 A6 A7 A8 1 0.04279 0.04386 0.04522 0.02411 -0.03184 A9 A10 A11 A12 A13 1 0.00766 0.02428 -0.03532 -0.02729 0.01106 A14 A15 A16 A17 A18 1 -0.01473 0.05870 0.00058 -0.01968 0.04178 A19 A20 A21 A22 A23 1 0.04054 0.04504 0.01674 -0.05846 0.05803 A24 A25 A26 A27 A28 1 -0.06155 0.01016 -0.01472 0.03775 0.03405 A29 A30 A31 A32 A33 1 0.05114 0.07512 -0.06090 -0.03837 -0.03696 A34 A35 A36 A37 A38 1 0.00512 0.05532 -0.03906 0.03629 -0.04563 A39 A40 A41 D1 D2 1 -0.01117 -0.00135 0.14347 0.02848 -0.25265 D3 D4 D5 D6 D7 1 0.23054 -0.05059 -0.06121 -0.00117 0.14707 D8 D9 D10 D11 D12 1 0.20711 0.08283 0.08632 0.03555 -0.17873 D13 D14 D15 D16 D17 1 -0.17524 -0.22602 0.05554 0.10290 -0.08658 D18 D19 D20 D21 D22 1 -0.08374 -0.09583 -0.06398 -0.03928 -0.03120 D23 D24 D25 D26 D27 1 -0.16377 -0.14792 0.02244 0.03829 0.16484 D28 D29 D30 D31 D32 1 0.11503 0.11058 -0.01407 -0.06389 -0.06834 D33 D34 D35 D36 D37 1 -0.01665 0.02875 -0.04014 0.00526 0.18231 D38 D39 D40 D41 D42 1 0.01563 0.14389 -0.02278 -0.16802 -0.12253 D43 D44 D45 D46 D47 1 -0.11137 -0.00737 0.03813 0.04929 -0.00496 D48 D49 D50 D51 D52 1 0.04054 0.07505 -0.11199 -0.06649 -0.03197 D53 D54 D55 D56 D57 1 -0.07486 -0.02936 0.00515 -0.09233 0.00002 D58 1 -0.06133 RFO step: Lambda0=4.685380089D-07 Lambda=-1.84034973D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520136 RMS(Int)= 0.00001928 Iteration 2 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66364 0.00027 0.00000 0.00124 0.00124 2.66488 R2 2.06475 -0.00005 0.00000 0.00024 0.00024 2.06499 R3 2.81153 0.00001 0.00000 0.00009 0.00009 2.81162 R4 2.06491 -0.00015 0.00000 -0.00067 -0.00067 2.06423 R5 2.81272 -0.00005 0.00000 -0.00036 -0.00036 2.81236 R6 4.59940 -0.00013 0.00000 0.00692 0.00692 4.60632 R7 4.57625 -0.00005 0.00000 -0.01198 -0.01198 4.56427 R8 2.30640 0.00004 0.00000 0.00005 0.00005 2.30646 R9 2.66391 -0.00018 0.00000 -0.00001 -0.00001 2.66390 R10 4.56069 -0.00003 0.00000 -0.01531 -0.01531 4.54539 R11 2.30625 0.00032 0.00000 -0.00014 -0.00014 2.30611 R12 2.66356 0.00015 0.00000 0.00060 0.00060 2.66415 R13 4.57025 0.00021 0.00000 0.01062 0.01062 4.58087 R14 2.63468 0.00000 0.00000 0.00070 0.00070 2.63538 R15 2.81611 -0.00003 0.00000 -0.00043 -0.00043 2.81568 R16 2.08304 0.00000 0.00000 0.00004 0.00004 2.08308 R17 2.64049 -0.00017 0.00000 -0.00143 -0.00143 2.63906 R18 2.07767 0.00001 0.00000 0.00008 0.00008 2.07774 R19 2.63446 0.00014 0.00000 0.00075 0.00075 2.63521 R20 2.07754 0.00000 0.00000 0.00004 0.00004 2.07758 R21 2.81468 0.00028 0.00000 0.00043 0.00043 2.81512 R22 2.08288 0.00000 0.00000 -0.00011 -0.00011 2.08277 R23 2.87683 -0.00009 0.00000 -0.00002 -0.00002 2.87681 R24 2.12386 0.00024 0.00000 0.00005 0.00005 2.12391 R25 2.12838 0.00000 0.00000 -0.00002 -0.00002 2.12836 R26 2.12813 0.00000 0.00000 -0.00015 -0.00015 2.12798 R27 2.12373 0.00000 0.00000 0.00123 0.00123 2.12496 A1 2.19815 -0.00002 0.00000 -0.00196 -0.00196 2.19618 A2 1.86795 0.00013 0.00000 -0.00040 -0.00041 1.86754 A3 2.10271 -0.00009 0.00000 -0.00115 -0.00116 2.10155 A4 2.19976 -0.00001 0.00000 0.00147 0.00147 2.20123 A5 1.86696 -0.00015 0.00000 0.00006 0.00006 1.86701 A6 2.10315 0.00008 0.00000 0.00019 0.00019 2.10335 A7 2.35389 0.00006 0.00000 -0.00022 -0.00021 2.35368 A8 1.90302 -0.00012 0.00000 0.00032 0.00032 1.90333 A9 2.02628 0.00005 0.00000 -0.00011 -0.00011 2.02617 A10 2.35366 0.00026 0.00000 0.00024 0.00024 2.35390 A11 1.90321 -0.00001 0.00000 0.00011 0.00010 1.90331 A12 1.62010 -0.00040 0.00000 -0.00192 -0.00192 1.61818 A13 2.02630 -0.00025 0.00000 -0.00032 -0.00033 2.02598 A14 1.51912 0.00030 0.00000 0.00440 0.00441 1.52353 A15 1.57171 0.00018 0.00000 0.00230 0.00230 1.57402 A16 1.88358 0.00015 0.00000 -0.00013 -0.00015 1.88343 A17 2.08977 0.00001 0.00000 0.00032 0.00031 2.09008 A18 2.10331 0.00001 0.00000 -0.00095 -0.00095 2.10236 A19 2.02174 0.00002 0.00000 -0.00023 -0.00023 2.02151 A20 2.06097 0.00001 0.00000 0.00047 0.00047 2.06145 A21 2.10784 0.00000 0.00000 -0.00059 -0.00059 2.10725 A22 2.10121 0.00000 0.00000 0.00028 0.00028 2.10149 A23 2.06016 0.00008 0.00000 0.00045 0.00045 2.06061 A24 2.10172 -0.00006 0.00000 -0.00005 -0.00005 2.10167 A25 2.10876 -0.00001 0.00000 -0.00024 -0.00024 2.10852 A26 2.08624 0.00008 0.00000 -0.00015 -0.00015 2.08609 A27 2.10427 -0.00004 0.00000 -0.00060 -0.00060 2.10366 A28 2.02255 0.00000 0.00000 0.00116 0.00116 2.02371 A29 1.98120 -0.00021 0.00000 -0.00141 -0.00141 1.97978 A30 1.92365 -0.00008 0.00000 -0.00064 -0.00064 1.92301 A31 1.87084 0.00001 0.00000 0.00155 0.00155 1.87239 A32 1.92290 0.00042 0.00000 0.00160 0.00161 1.92450 A33 1.90328 0.00005 0.00000 0.00009 0.00009 1.90337 A34 1.85700 -0.00020 0.00000 -0.00119 -0.00119 1.85581 A35 1.97951 0.00025 0.00000 0.00189 0.00188 1.98139 A36 1.87293 -0.00008 0.00000 0.00199 0.00199 1.87492 A37 1.92426 0.00002 0.00000 -0.00019 -0.00019 1.92407 A38 1.90393 -0.00006 0.00000 -0.00032 -0.00033 1.90360 A39 1.92357 -0.00020 0.00000 -0.00284 -0.00284 1.92074 A40 1.85464 0.00006 0.00000 -0.00055 -0.00055 1.85409 A41 1.85291 0.00033 0.00000 -0.00334 -0.00336 1.84955 D1 -0.00916 -0.00009 0.00000 0.00994 0.00994 0.00077 D2 -2.65214 0.00005 0.00000 0.00646 0.00646 -2.64568 D3 2.63166 -0.00006 0.00000 0.00260 0.00260 2.63427 D4 -0.01131 0.00008 0.00000 -0.00088 -0.00088 -0.01219 D5 -3.13204 0.00006 0.00000 0.00659 0.00659 -3.12545 D6 0.01112 0.00005 0.00000 0.00595 0.00595 0.01707 D7 -0.45833 0.00011 0.00000 -0.00056 -0.00056 -0.45888 D8 2.68484 0.00010 0.00000 -0.00120 -0.00120 2.68364 D9 -3.12773 -0.00026 0.00000 -0.01055 -0.01055 -3.13829 D10 0.00800 -0.00018 0.00000 -0.00446 -0.00446 0.00354 D11 -1.58080 -0.00023 0.00000 -0.00624 -0.00624 -1.58704 D12 0.47929 -0.00010 0.00000 -0.01424 -0.01424 0.46505 D13 -2.66816 -0.00002 0.00000 -0.00815 -0.00815 -2.67631 D14 2.02623 -0.00007 0.00000 -0.00993 -0.00993 2.01629 D15 -0.00607 -0.00016 0.00000 -0.00874 -0.00874 -0.01481 D16 3.13677 -0.00017 0.00000 -0.00925 -0.00925 3.12752 D17 -0.00101 0.00021 0.00000 0.00818 0.00818 0.00717 D18 3.13596 0.00027 0.00000 0.01299 0.01299 -3.13423 D19 1.62226 -0.00016 0.00000 0.00695 0.00695 1.62921 D20 0.10387 -0.00069 0.00000 0.00813 0.00813 0.11200 D21 2.45647 -0.00042 0.00000 0.00850 0.00849 2.46496 D22 -1.79981 -0.00068 0.00000 0.00793 0.00794 -1.79186 D23 0.60534 -0.00025 0.00000 -0.00324 -0.00324 0.60210 D24 -2.70919 -0.00013 0.00000 -0.00215 -0.00215 -2.71134 D25 -2.94110 -0.00011 0.00000 -0.00572 -0.00572 -2.94681 D26 0.02756 0.00001 0.00000 -0.00463 -0.00463 0.02293 D27 -0.56560 0.00015 0.00000 0.00713 0.00714 -0.55846 D28 1.53835 0.00018 0.00000 0.00926 0.00927 1.54762 D29 -2.73214 0.00022 0.00000 0.00962 0.00962 -2.72251 D30 2.96257 0.00002 0.00000 0.00967 0.00967 2.97225 D31 -1.21666 0.00005 0.00000 0.01180 0.01180 -1.20486 D32 0.79604 0.00009 0.00000 0.01216 0.01216 0.80820 D33 -0.00666 0.00004 0.00000 -0.00077 -0.00077 -0.00743 D34 2.96683 0.00011 0.00000 0.00024 0.00024 2.96707 D35 -2.97600 -0.00008 0.00000 -0.00177 -0.00177 -2.97777 D36 -0.00250 -0.00001 0.00000 -0.00075 -0.00075 -0.00326 D37 -0.60464 0.00016 0.00000 -0.00005 -0.00005 -0.60468 D38 2.94653 0.00008 0.00000 -0.00144 -0.00145 2.94508 D39 2.70576 0.00010 0.00000 -0.00108 -0.00108 2.70468 D40 -0.02626 0.00002 0.00000 -0.00248 -0.00248 -0.02874 D41 0.59233 -0.00026 0.00000 0.00394 0.00393 0.59627 D42 2.75875 0.00008 0.00000 0.00451 0.00451 2.76327 D43 -1.51041 -0.00020 0.00000 0.00363 0.00363 -1.50679 D44 -2.94026 -0.00020 0.00000 0.00488 0.00488 -2.93538 D45 -0.77384 0.00014 0.00000 0.00546 0.00546 -0.76838 D46 1.24018 -0.00014 0.00000 0.00457 0.00457 1.24475 D47 -0.01875 0.00007 0.00000 -0.00696 -0.00696 -0.02571 D48 -2.10507 0.00005 0.00000 -0.01047 -0.01047 -2.11554 D49 2.14816 0.00012 0.00000 -0.00801 -0.00801 2.14015 D50 -2.18558 0.00001 0.00000 -0.00632 -0.00632 -2.19190 D51 2.01128 -0.00001 0.00000 -0.00983 -0.00983 2.00145 D52 -0.01867 0.00006 0.00000 -0.00737 -0.00737 -0.02604 D53 2.06557 -0.00002 0.00000 -0.00584 -0.00585 2.05973 D54 -0.02076 -0.00004 0.00000 -0.00935 -0.00935 -0.03011 D55 -2.05071 0.00004 0.00000 -0.00689 -0.00689 -2.05760 D56 -0.76367 -0.00035 0.00000 -0.00750 -0.00750 -0.77117 D57 1.43603 -0.00038 0.00000 -0.00862 -0.00862 1.42741 D58 -2.78639 -0.00021 0.00000 -0.00835 -0.00835 -2.79474 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.019075 0.001800 NO RMS Displacement 0.005212 0.001200 NO Predicted change in Energy=-8.993137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724248 1.351113 -0.220261 2 6 0 0.683875 1.303775 -0.280258 3 1 0 -1.350431 2.187378 -0.540652 4 1 0 1.339427 2.093939 -0.653234 5 6 0 -1.212522 -0.048325 -0.350052 6 8 0 -2.312076 -0.577394 -0.377463 7 6 0 1.064457 -0.127178 -0.429849 8 8 0 2.120167 -0.731791 -0.525481 9 8 0 -0.105251 -0.913489 -0.462405 10 6 0 -1.271590 1.709483 1.848302 11 6 0 -0.597092 2.929621 1.882676 12 6 0 0.797631 2.912679 1.813747 13 6 0 1.435058 1.675673 1.723657 14 6 0 0.859481 0.499746 2.434362 15 6 0 -0.661916 0.509325 2.487056 16 1 0 -2.365468 1.679290 1.715556 17 1 0 -1.146879 3.878168 1.799721 18 1 0 1.359350 3.847186 1.672808 19 1 0 2.508824 1.615359 1.482547 20 1 0 1.226819 -0.453927 1.966626 21 1 0 -0.992843 0.495382 3.563319 22 1 0 -1.069739 -0.429075 2.020640 23 1 0 1.263908 0.513222 3.485440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410196 0.000000 3 H 1.092746 2.233150 0.000000 4 H 2.235623 1.092345 2.693833 0.000000 5 C 1.487845 2.330101 2.248047 3.345692 0.000000 6 O 2.503007 3.538922 2.931783 4.532718 1.220526 7 C 2.329965 1.488236 3.346809 2.249193 2.279742 8 O 3.538693 2.503317 4.535066 2.934386 3.406570 9 O 2.360130 2.360542 3.342450 3.341875 1.409674 10 C 2.169554 2.918768 2.437560 3.636330 2.815340 11 C 2.632528 2.993749 2.644043 3.298380 3.772531 12 C 2.981911 2.643174 3.268551 2.655160 4.182139 13 C 2.923484 2.172155 3.626001 2.415306 3.779169 14 C 3.206251 2.836628 4.072164 3.507855 3.513764 15 C 2.835853 3.178102 3.529438 4.046949 2.943352 16 H 2.559041 3.663711 2.525654 4.416939 2.929278 17 H 3.262660 3.782257 2.894399 3.922012 4.476961 18 H 3.762376 3.277144 3.872632 2.912859 5.087386 19 H 3.663624 2.556365 4.394814 2.481550 4.469305 20 H 3.441992 2.903927 4.461519 3.656223 3.388495 21 H 3.888431 4.270593 4.453458 5.076828 3.957063 22 H 2.882719 3.372249 3.672170 4.395370 2.405315 23 H 4.288012 3.891258 5.083992 4.430913 4.599896 6 7 8 9 10 6 O 0.000000 7 C 3.406819 0.000000 8 O 4.437401 1.220338 0.000000 9 O 2.233887 1.409809 2.233714 0.000000 10 C 3.356553 3.744385 4.806109 3.685064 0.000000 11 C 4.510937 4.177624 5.156419 4.528886 1.394584 12 C 5.162585 3.787566 4.528051 4.542645 2.393856 13 C 4.850982 2.832880 3.365097 3.722255 2.709727 14 C 4.373255 2.939176 3.444805 3.364402 2.519602 15 C 3.479864 3.448745 4.284360 3.321686 1.489996 16 H 3.078343 4.430630 5.563855 4.071191 1.102318 17 H 5.094098 5.089577 6.109981 5.400201 2.172810 18 H 6.104088 4.505963 5.135986 5.419245 3.394469 19 H 5.613277 2.963089 3.113253 4.124476 3.799232 20 H 4.246619 2.424092 2.661931 2.808167 3.307021 21 H 4.291967 4.534915 5.283471 4.356511 2.119675 22 H 2.704866 3.263562 4.092661 2.707473 2.154966 23 H 5.375790 3.972327 4.286108 4.415380 3.246538 11 12 13 14 15 11 C 0.000000 12 C 1.396528 0.000000 13 C 2.393179 1.394493 0.000000 14 C 2.886218 2.492235 1.489697 0.000000 15 C 2.495459 2.891321 2.518025 1.522340 0.000000 16 H 2.172191 3.396482 3.800537 3.508319 2.205928 17 H 1.099494 2.171056 3.394579 3.980199 3.472279 18 H 2.171091 1.099408 2.173427 3.469177 3.986206 19 H 3.396190 2.172766 1.102155 2.207006 3.505132 20 H 3.844750 3.397295 2.153508 1.123925 2.183122 21 H 2.984409 3.479960 3.266825 2.169255 1.126076 22 H 3.394595 3.833692 3.285145 2.180772 1.124481 23 H 3.445455 2.961311 2.117656 1.126281 2.169236 16 17 18 19 20 16 H 0.000000 17 H 2.515375 0.000000 18 H 4.309974 2.509632 0.000000 19 H 4.880277 4.311040 2.517646 0.000000 20 H 4.185472 4.942605 4.313174 2.481898 0.000000 21 H 2.588429 3.818016 4.510148 4.224409 2.894394 22 H 2.493430 4.313595 4.930302 4.156365 2.297327 23 H 4.202925 4.469497 3.796059 2.603095 1.800986 21 22 23 21 H 0.000000 22 H 1.800109 0.000000 23 H 2.258164 2.911953 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 0.301632 -0.715623 -1.096652 2 6 0 0.284179 0.694381 -1.111970 3 1 0 -0.048477 -1.368474 -1.899959 4 1 0 -0.081000 1.325040 -1.925684 5 6 0 1.442497 -1.127256 -0.234870 6 8 0 1.919380 -2.196773 0.109223 7 6 0 1.404226 1.152139 -0.245483 8 8 0 1.840562 2.239904 0.094525 9 8 0 2.076779 0.025707 0.270643 10 6 0 -1.332833 -1.368735 0.171786 11 6 0 -2.290253 -0.758210 -0.637826 12 6 0 -2.322896 0.637288 -0.680384 13 6 0 -1.401717 1.339070 0.096496 14 6 0 -0.990662 0.792967 1.420128 15 6 0 -0.933239 -0.727862 1.456191 16 1 0 -1.148262 -2.453006 0.098338 17 1 0 -2.889018 -1.350668 -1.344481 18 1 0 -2.945206 1.157112 -1.422820 19 1 0 -1.264275 2.423891 -0.041413 20 1 0 -0.000952 1.227334 1.728356 21 1 0 -1.634499 -1.103697 2.253078 22 1 0 0.095545 -1.067787 1.757044 23 1 0 -1.743237 1.150595 2.177915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199721 0.8824620 0.6765283 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 424.8552390502 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= 12.523752 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388946 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275685 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.360D-02 DiagD=F ESCF= -1.410679 Diff=-0.135D+00 RMSDP= 0.292D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.372620 Diff= 0.381D-01 RMSDP= 0.117D-03. It= 6 PL= 0.656D-03 DiagD=F ESCF= -1.372972 Diff=-0.352D-03 RMSDP= 0.111D-03. It= 7 PL= 0.678D-04 DiagD=F ESCF= -1.373173 Diff=-0.201D-03 RMSDP= 0.128D-04. It= 8 PL= 0.238D-04 DiagD=F ESCF= -1.373083 Diff= 0.903D-04 RMSDP= 0.889D-05. It= 9 PL= 0.143D-04 DiagD=F ESCF= -1.373084 Diff=-0.127D-05 RMSDP= 0.124D-04. It= 10 PL= 0.720D-05 DiagD=F ESCF= -1.373086 Diff=-0.179D-05 RMSDP= 0.347D-05. It= 11 PL= 0.635D-05 DiagD=F ESCF= -1.373086 Diff= 0.482D-06 RMSDP= 0.263D-05. 3-point extrapolation. It= 12 PL= 0.465D-05 DiagD=F ESCF= -1.373086 Diff=-0.108D-06 RMSDP= 0.728D-05. It= 13 PL= 0.190D-04 DiagD=F ESCF= -1.373086 Diff=-0.411D-07 RMSDP= 0.299D-05. It= 14 PL= 0.490D-05 DiagD=F ESCF= -1.373086 Diff= 0.837D-07 RMSDP= 0.227D-05. It= 15 PL= 0.386D-05 DiagD=F ESCF= -1.373086 Diff=-0.804D-07 RMSDP= 0.732D-05. It= 16 PL= 0.873D-06 DiagD=F ESCF= -1.373086 Diff=-0.473D-06 RMSDP= 0.814D-07. It= 17 PL= 0.468D-06 DiagD=F ESCF= -1.373086 Diff= 0.364D-06 RMSDP= 0.545D-07. Energy= -0.050460966543 NIter= 18. Dipole moment= -2.069380 -0.031579 -0.705484 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235153 0.000027353 -0.000504451 2 6 0.000021405 -0.000034230 0.000984195 3 1 -0.000075611 -0.000048426 0.000494146 4 1 -0.000096658 0.000002028 -0.000320091 5 6 -0.000051466 -0.000305194 0.000134684 6 8 0.000003465 0.000029061 -0.000113715 7 6 -0.000423543 0.000363032 -0.000258528 8 8 0.000371597 -0.000209664 -0.000210903 9 8 0.000069393 0.000087389 0.000109027 10 6 -0.000122132 0.000057013 -0.000008026 11 6 -0.000157954 0.000011404 -0.000257382 12 6 0.000189374 -0.000088604 -0.000103301 13 6 0.000114899 0.000062033 0.000108009 14 6 -0.000035311 0.000174194 -0.000136669 15 6 0.000129418 -0.000325119 -0.000170997 16 1 0.000009728 -0.000017088 -0.000035014 17 1 0.000003807 0.000016722 0.000012655 18 1 0.000007834 0.000002512 -0.000035876 19 1 0.000047431 0.000017486 0.000229359 20 1 -0.000389905 -0.000074962 0.000021378 21 1 -0.000113642 0.000132859 -0.000034630 22 1 0.000127800 0.000201516 0.000163599 23 1 0.000134916 -0.000081314 -0.000067469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984195 RMS 0.000213920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000459366 RMS 0.000112694 Search for a saddle point. Step number 44 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.09007 0.00227 0.00930 0.01205 0.01282 Eigenvalues --- 0.01553 0.01990 0.02068 0.02266 0.02526 Eigenvalues --- 0.03055 0.03307 0.03814 0.04081 0.04443 Eigenvalues --- 0.05697 0.06219 0.06873 0.07826 0.08156 Eigenvalues --- 0.08441 0.09439 0.09811 0.10372 0.10980 Eigenvalues --- 0.11249 0.11415 0.11669 0.11892 0.15246 Eigenvalues --- 0.15645 0.17107 0.17863 0.20058 0.21915 Eigenvalues --- 0.24802 0.27124 0.28965 0.29780 0.32388 Eigenvalues --- 0.33083 0.33662 0.35207 0.35284 0.35903 Eigenvalues --- 0.36719 0.37057 0.37693 0.39219 0.41681 Eigenvalues --- 0.43083 0.44637 0.46910 0.49869 0.52222 Eigenvalues --- 0.62179 0.69790 0.75237 0.84544 1.09110 Eigenvalues --- 1.21182 1.27120 1.738031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16953 -0.00247 0.00396 0.00680 -0.00366 R6 R7 R8 R9 R10 1 0.32626 0.29783 -0.00532 0.01612 0.07999 R11 R12 R13 R14 R15 1 -0.00259 -0.00520 -0.02887 -0.13275 -0.01745 R16 R17 R18 R19 R20 1 -0.00564 0.14995 0.00090 -0.12782 0.00123 R21 R22 R23 R24 R25 1 -0.03479 -0.00471 0.01433 0.01975 0.00552 R26 R27 A1 A2 A3 1 0.00607 -0.00540 0.06627 0.02288 0.01234 A4 A5 A6 A7 A8 1 0.04154 0.04342 0.04387 0.02429 -0.03156 A9 A10 A11 A12 A13 1 0.00722 0.02378 -0.03520 -0.02660 0.01141 A14 A15 A16 A17 A18 1 -0.01496 0.05622 0.00069 -0.01922 0.04174 A19 A20 A21 A22 A23 1 0.04098 0.04476 0.01666 -0.05806 0.05777 A24 A25 A26 A27 A28 1 -0.06137 0.01004 -0.01334 0.03681 0.03317 A29 A30 A31 A32 A33 1 0.05024 0.07357 -0.05976 -0.03908 -0.03576 A34 A35 A36 A37 A38 1 0.00614 0.05517 -0.03799 0.03567 -0.04538 A39 A40 A41 D1 D2 1 -0.01108 -0.00192 0.14845 0.02409 -0.25293 D3 D4 D5 D6 D7 1 0.22640 -0.05062 -0.06355 -0.00230 0.14419 D8 D9 D10 D11 D12 1 0.20544 0.08589 0.08742 0.03898 -0.17161 D13 D14 D15 D16 D17 1 -0.17008 -0.21852 0.05741 0.10574 -0.08847 D18 D19 D20 D21 D22 1 -0.08726 -0.09790 -0.06834 -0.04431 -0.03546 D23 D24 D25 D26 D27 1 -0.16417 -0.14789 0.02339 0.03967 0.16337 D28 D29 D30 D31 D32 1 0.11445 0.10964 -0.01681 -0.06573 -0.07055 D33 D34 D35 D36 D37 1 -0.01584 0.02848 -0.03967 0.00465 0.18285 D38 D39 D40 D41 D42 1 0.01715 0.14546 -0.02024 -0.17051 -0.12798 D43 D44 D45 D46 D47 1 -0.11568 -0.01070 0.03183 0.04413 -0.00265 D48 D49 D50 D51 D52 1 0.04155 0.07628 -0.10648 -0.06228 -0.02755 D53 D54 D55 D56 D57 1 -0.07079 -0.02659 0.00814 -0.08728 0.00238 D58 1 -0.05734 RFO step: Lambda0=1.850412027D-07 Lambda=-1.05696957D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350458 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66488 -0.00003 0.00000 -0.00055 -0.00055 2.66434 R2 2.06499 0.00007 0.00000 -0.00004 -0.00005 2.06495 R3 2.81162 0.00012 0.00000 0.00027 0.00027 2.81189 R4 2.06423 0.00007 0.00000 0.00034 0.00034 2.06457 R5 2.81236 -0.00001 0.00000 -0.00009 -0.00009 2.81227 R6 4.60632 -0.00046 0.00000 -0.00233 -0.00233 4.60400 R7 4.56427 -0.00003 0.00000 0.00484 0.00484 4.56911 R8 2.30646 -0.00001 0.00000 -0.00005 -0.00005 2.30641 R9 2.66390 -0.00018 0.00000 -0.00012 -0.00012 2.66377 R10 4.54539 0.00002 0.00000 0.00951 0.00951 4.55490 R11 2.30611 0.00044 0.00000 0.00004 0.00004 2.30615 R12 2.66415 -0.00007 0.00000 -0.00016 -0.00016 2.66399 R13 4.58087 0.00014 0.00000 -0.00447 -0.00447 4.57640 R14 2.63538 0.00006 0.00000 -0.00034 -0.00034 2.63505 R15 2.81568 -0.00006 0.00000 0.00023 0.00023 2.81592 R16 2.08308 0.00000 0.00000 -0.00003 -0.00003 2.08304 R17 2.63906 0.00022 0.00000 0.00077 0.00077 2.63983 R18 2.07774 0.00001 0.00000 -0.00004 -0.00004 2.07770 R19 2.63521 -0.00008 0.00000 -0.00039 -0.00039 2.63483 R20 2.07758 0.00001 0.00000 -0.00001 -0.00001 2.07757 R21 2.81512 -0.00008 0.00000 -0.00030 -0.00030 2.81482 R22 2.08277 0.00000 0.00000 0.00005 0.00005 2.08282 R23 2.87681 -0.00011 0.00000 -0.00004 -0.00004 2.87677 R24 2.12391 0.00000 0.00000 0.00005 0.00005 2.12395 R25 2.12836 -0.00002 0.00000 0.00003 0.00003 2.12839 R26 2.12798 0.00000 0.00000 0.00009 0.00009 2.12806 R27 2.12496 -0.00028 0.00000 -0.00078 -0.00078 2.12418 A1 2.19618 0.00003 0.00000 0.00082 0.00082 2.19700 A2 1.86754 0.00006 0.00000 0.00008 0.00008 1.86762 A3 2.10155 -0.00006 0.00000 -0.00006 -0.00006 2.10149 A4 2.20123 -0.00007 0.00000 -0.00040 -0.00040 2.20083 A5 1.86701 -0.00008 0.00000 0.00005 0.00005 1.86706 A6 2.10335 0.00002 0.00000 -0.00022 -0.00022 2.10312 A7 2.35368 0.00003 0.00000 -0.00003 -0.00003 2.35365 A8 1.90333 -0.00010 0.00000 -0.00014 -0.00015 1.90319 A9 2.02617 0.00006 0.00000 0.00017 0.00017 2.02635 A10 2.35390 0.00011 0.00000 -0.00015 -0.00015 2.35375 A11 1.90331 0.00003 0.00000 0.00003 0.00003 1.90334 A12 1.61818 -0.00010 0.00000 0.00081 0.00080 1.61898 A13 2.02598 -0.00013 0.00000 0.00012 0.00012 2.02610 A14 1.52353 0.00012 0.00000 0.00116 0.00117 1.52469 A15 1.57402 -0.00001 0.00000 -0.00372 -0.00372 1.57030 A16 1.88343 0.00009 0.00000 0.00004 0.00004 1.88346 A17 2.09008 0.00006 0.00000 -0.00011 -0.00011 2.08996 A18 2.10236 0.00000 0.00000 0.00032 0.00032 2.10268 A19 2.02151 -0.00002 0.00000 -0.00010 -0.00010 2.02141 A20 2.06145 -0.00003 0.00000 -0.00016 -0.00016 2.06128 A21 2.10725 0.00003 0.00000 0.00032 0.00032 2.10757 A22 2.10149 0.00001 0.00000 -0.00014 -0.00014 2.10135 A23 2.06061 -0.00004 0.00000 -0.00012 -0.00012 2.06049 A24 2.10167 0.00004 0.00000 0.00009 0.00009 2.10176 A25 2.10852 0.00000 0.00000 0.00002 0.00002 2.10854 A26 2.08609 0.00005 0.00000 0.00027 0.00027 2.08636 A27 2.10366 0.00003 0.00000 0.00026 0.00026 2.10393 A28 2.02371 -0.00007 0.00000 -0.00069 -0.00069 2.02302 A29 1.97978 0.00011 0.00000 0.00077 0.00077 1.98055 A30 1.92301 -0.00010 0.00000 0.00137 0.00137 1.92438 A31 1.87239 -0.00009 0.00000 -0.00118 -0.00118 1.87121 A32 1.92450 0.00004 0.00000 -0.00166 -0.00166 1.92285 A33 1.90337 0.00002 0.00000 0.00019 0.00019 1.90356 A34 1.85581 0.00001 0.00000 0.00050 0.00051 1.85631 A35 1.98139 -0.00003 0.00000 -0.00078 -0.00078 1.98061 A36 1.87492 -0.00008 0.00000 -0.00116 -0.00116 1.87376 A37 1.92407 0.00001 0.00000 0.00007 0.00007 1.92414 A38 1.90360 0.00009 0.00000 0.00069 0.00069 1.90429 A39 1.92074 0.00000 0.00000 0.00123 0.00123 1.92197 A40 1.85409 0.00000 0.00000 -0.00006 -0.00006 1.85403 A41 1.84955 -0.00005 0.00000 0.00156 0.00154 1.85109 D1 0.00077 -0.00016 0.00000 -0.00205 -0.00205 -0.00128 D2 -2.64568 0.00011 0.00000 -0.00082 -0.00083 -2.64651 D3 2.63427 -0.00010 0.00000 -0.00044 -0.00044 2.63382 D4 -0.01219 0.00017 0.00000 0.00078 0.00078 -0.01141 D5 -3.12545 0.00001 0.00000 -0.00260 -0.00260 -3.12805 D6 0.01707 -0.00011 0.00000 -0.00252 -0.00251 0.01455 D7 -0.45888 0.00010 0.00000 -0.00079 -0.00079 -0.45967 D8 2.68364 -0.00002 0.00000 -0.00071 -0.00071 2.68293 D9 -3.13829 -0.00020 0.00000 0.00241 0.00241 -3.13587 D10 0.00354 -0.00017 0.00000 0.00119 0.00119 0.00473 D11 -1.58704 -0.00013 0.00000 0.00485 0.00485 -1.58219 D12 0.46505 0.00009 0.00000 0.00362 0.00362 0.46867 D13 -2.67631 0.00011 0.00000 0.00240 0.00240 -2.67391 D14 2.01629 0.00015 0.00000 0.00607 0.00606 2.02236 D15 -0.01481 0.00000 0.00000 0.00326 0.00326 -0.01155 D16 3.12752 -0.00010 0.00000 0.00332 0.00332 3.13084 D17 0.00717 0.00010 0.00000 -0.00277 -0.00277 0.00441 D18 -3.13423 0.00012 0.00000 -0.00373 -0.00373 -3.13796 D19 1.62921 -0.00001 0.00000 -0.00320 -0.00320 1.62601 D20 0.11200 -0.00033 0.00000 -0.00764 -0.00764 0.10436 D21 2.46496 -0.00022 0.00000 -0.00778 -0.00778 2.45719 D22 -1.79186 -0.00035 0.00000 -0.00749 -0.00749 -1.79935 D23 0.60210 -0.00015 0.00000 0.00050 0.00050 0.60260 D24 -2.71134 -0.00006 0.00000 0.00061 0.00061 -2.71074 D25 -2.94681 -0.00003 0.00000 0.00079 0.00079 -2.94603 D26 0.02293 0.00006 0.00000 0.00089 0.00089 0.02382 D27 -0.55846 0.00008 0.00000 -0.00382 -0.00382 -0.56228 D28 1.54762 0.00013 0.00000 -0.00424 -0.00424 1.54338 D29 -2.72251 0.00009 0.00000 -0.00492 -0.00492 -2.72743 D30 2.97225 -0.00003 0.00000 -0.00419 -0.00419 2.96806 D31 -1.20486 0.00001 0.00000 -0.00461 -0.00461 -1.20946 D32 0.80820 -0.00003 0.00000 -0.00528 -0.00528 0.80291 D33 -0.00743 0.00005 0.00000 0.00154 0.00154 -0.00589 D34 2.96707 0.00009 0.00000 0.00146 0.00146 2.96853 D35 -2.97777 -0.00003 0.00000 0.00139 0.00139 -2.97638 D36 -0.00326 0.00000 0.00000 0.00131 0.00131 -0.00195 D37 -0.60468 0.00012 0.00000 0.00003 0.00003 -0.60466 D38 2.94508 0.00011 0.00000 0.00063 0.00063 2.94571 D39 2.70468 0.00008 0.00000 0.00010 0.00010 2.70478 D40 -0.02874 0.00007 0.00000 0.00070 0.00070 -0.02804 D41 0.59627 -0.00011 0.00000 -0.00328 -0.00328 0.59299 D42 2.76327 -0.00005 0.00000 -0.00383 -0.00383 2.75944 D43 -1.50679 -0.00015 0.00000 -0.00317 -0.00317 -1.50996 D44 -2.93538 -0.00009 0.00000 -0.00365 -0.00365 -2.93903 D45 -0.76838 -0.00003 0.00000 -0.00420 -0.00420 -0.77258 D46 1.24475 -0.00013 0.00000 -0.00354 -0.00354 1.24121 D47 -0.02571 0.00004 0.00000 0.00481 0.00481 -0.02090 D48 -2.11554 0.00010 0.00000 0.00630 0.00630 -2.10924 D49 2.14015 0.00004 0.00000 0.00528 0.00528 2.14543 D50 -2.19190 0.00006 0.00000 0.00371 0.00371 -2.18818 D51 2.00145 0.00011 0.00000 0.00520 0.00521 2.00666 D52 -0.02604 0.00006 0.00000 0.00418 0.00418 -0.02186 D53 2.05973 0.00001 0.00000 0.00394 0.00394 2.06366 D54 -0.03011 0.00007 0.00000 0.00543 0.00543 -0.02468 D55 -2.05760 0.00001 0.00000 0.00441 0.00441 -2.05320 D56 -0.77117 -0.00015 0.00000 0.00602 0.00602 -0.76515 D57 1.42741 -0.00005 0.00000 0.00680 0.00680 1.43421 D58 -2.79474 0.00001 0.00000 0.00644 0.00644 -2.78830 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.012728 0.001800 NO RMS Displacement 0.003501 0.001200 NO Predicted change in Energy=-5.193345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724091 1.350255 -0.220615 2 6 0 0.683805 1.305611 -0.281202 3 1 0 -1.352670 2.185238 -0.539573 4 1 0 1.337402 2.097086 -0.655353 5 6 0 -1.209879 -0.050278 -0.349525 6 8 0 -2.308398 -0.581576 -0.373945 7 6 0 1.067091 -0.124508 -0.431383 8 8 0 2.124118 -0.727091 -0.525549 9 8 0 -0.101066 -0.912909 -0.465278 10 6 0 -1.272110 1.710400 1.848678 11 6 0 -0.596734 2.929868 1.882369 12 6 0 0.798408 2.911520 1.813981 13 6 0 1.434339 1.674022 1.723240 14 6 0 0.857447 0.498122 2.432592 15 6 0 -0.663768 0.510392 2.489268 16 1 0 -2.365842 1.680598 1.714790 17 1 0 -1.145424 3.878950 1.798580 18 1 0 1.361238 3.845482 1.673901 19 1 0 2.508278 1.612370 1.483113 20 1 0 1.220084 -0.456281 1.962623 21 1 0 -0.992617 0.501403 3.566268 22 1 0 -1.075508 -0.427977 2.027252 23 1 0 1.264839 0.509463 3.482567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409906 0.000000 3 H 1.092722 2.233323 0.000000 4 H 2.235287 1.092525 2.694005 0.000000 5 C 1.487986 2.330052 2.248119 3.345646 0.000000 6 O 2.503100 3.538836 2.931912 4.532801 1.220499 7 C 2.329739 1.488188 3.346920 2.249158 2.279649 8 O 3.538452 2.503214 4.535406 2.934577 3.406551 9 O 2.360071 2.360453 3.342237 3.341466 1.409609 10 C 2.170714 2.919905 2.436330 3.637203 2.817083 11 C 2.633237 2.993164 2.644186 3.297642 3.773403 12 C 2.982471 2.642323 3.270144 2.655453 4.181653 13 C 2.922707 2.171823 3.626167 2.417869 3.776434 14 C 3.204200 2.836700 4.069981 3.510335 3.509238 15 C 2.837688 3.181797 3.528962 4.051040 2.944713 16 H 2.559348 3.664007 2.522565 4.416453 2.931481 17 H 3.263275 3.780694 2.894577 3.919344 4.478543 18 H 3.763502 3.276017 3.875716 2.912539 5.087420 19 H 3.663277 2.556484 4.396175 2.485747 4.466279 20 H 3.436556 2.902862 4.456194 3.658859 3.378696 21 H 3.890134 4.273192 4.452289 5.079103 3.960428 22 H 2.887648 3.380750 3.673459 4.403913 2.410349 23 H 4.286762 3.890683 5.083030 4.432629 4.595919 6 7 8 9 10 6 O 0.000000 7 C 3.406778 0.000000 8 O 4.437494 1.220360 0.000000 9 O 2.233929 1.409722 2.233742 0.000000 10 C 3.356651 3.746655 4.807564 3.688833 0.000000 11 C 4.511207 4.177437 5.155042 4.530351 1.394406 12 C 5.161491 3.785673 4.524422 4.542063 2.393937 13 C 4.847060 2.830545 3.361278 3.720120 2.709598 14 C 4.366346 2.938362 3.443283 3.362649 2.519045 15 C 3.477814 3.453864 4.288682 3.327426 1.490120 16 H 3.079537 4.432775 5.565593 4.075315 1.102299 17 H 5.095947 5.088775 6.107953 5.401635 2.172825 18 H 6.103995 4.503284 5.131081 5.418183 3.394649 19 H 5.609138 2.959571 3.107311 4.120915 3.799286 20 H 4.233844 2.421724 2.661131 2.801545 3.304318 21 H 4.292949 4.540416 5.288308 4.364460 2.118941 22 H 2.703583 3.275318 4.104128 2.719817 2.154809 23 H 5.369458 3.969891 4.281638 4.412972 3.247762 11 12 13 14 15 11 C 0.000000 12 C 1.396938 0.000000 13 C 2.393268 1.394290 0.000000 14 C 2.886309 2.492118 1.489538 0.000000 15 C 2.495333 2.891261 2.518509 1.522320 0.000000 16 H 2.172211 3.396687 3.800195 3.507575 2.205959 17 H 1.099471 2.171322 3.394490 3.980385 3.472208 18 H 2.171512 1.099403 2.173251 3.469040 3.986014 19 H 3.396514 2.172767 1.102183 2.206422 3.505507 20 H 3.843602 3.397350 2.154390 1.123948 2.181905 21 H 2.981557 3.476628 3.265257 2.169786 1.126122 22 H 3.394899 3.835268 3.287879 2.181347 1.124066 23 H 3.447383 2.961691 2.116638 1.126297 2.169371 16 17 18 19 20 16 H 0.000000 17 H 2.515789 0.000000 18 H 4.310397 2.509984 0.000000 19 H 4.880099 4.311199 2.517715 0.000000 20 H 4.181690 4.941332 4.313751 2.483685 0.000000 21 H 2.589251 3.815219 4.506058 4.222564 2.895666 22 H 2.491723 4.313561 4.932042 4.159642 2.296675 23 H 4.204573 4.471982 3.795997 2.600069 1.801359 21 22 23 21 H 0.000000 22 H 1.799775 0.000000 23 H 2.259022 2.911007 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 0.300945 -0.714187 -1.098097 2 6 0 0.285654 0.695569 -1.111879 3 1 0 -0.050562 -1.366336 -1.901331 4 1 0 -0.077691 1.327422 -1.925731 5 6 0 1.440546 -1.128649 -0.235755 6 8 0 1.914050 -2.199336 0.109271 7 6 0 1.406301 1.150724 -0.244881 8 8 0 1.842845 2.237572 0.097859 9 8 0 2.078099 0.022841 0.268816 10 6 0 -1.337302 -1.367216 0.167486 11 6 0 -2.292010 -0.751055 -0.640751 12 6 0 -2.320346 0.645094 -0.678191 13 6 0 -1.396627 1.340909 0.100673 14 6 0 -0.986362 0.788898 1.421919 15 6 0 -0.937630 -0.732283 1.454956 16 1 0 -1.155078 -2.451587 0.090052 17 1 0 -2.892041 -1.338919 -1.350129 18 1 0 -2.941356 1.169653 -1.418374 19 1 0 -1.256006 2.425925 -0.032638 20 1 0 0.006759 1.215267 1.730433 21 1 0 -1.644325 -1.106614 2.247806 22 1 0 0.087406 -1.079823 1.758338 23 1 0 -1.736067 1.149560 2.181135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197796 0.8826460 0.6766844 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 424.8585616890 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= 12.520714 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389432 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275879 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.410830 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.372799 Diff= 0.380D-01 RMSDP= 0.120D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.373161 Diff=-0.362D-03 RMSDP= 0.117D-03. It= 7 PL= 0.570D-04 DiagD=F ESCF= -1.373378 Diff=-0.217D-03 RMSDP= 0.169D-04. It= 8 PL= 0.289D-04 DiagD=F ESCF= -1.373284 Diff= 0.938D-04 RMSDP= 0.122D-04. It= 9 PL= 0.211D-04 DiagD=F ESCF= -1.373286 Diff=-0.238D-05 RMSDP= 0.192D-04. It= 10 PL= 0.927D-05 DiagD=F ESCF= -1.373291 Diff=-0.409D-05 RMSDP= 0.449D-05. 4-point extrapolation. It= 11 PL= 0.856D-05 DiagD=F ESCF= -1.373289 Diff= 0.143D-05 RMSDP= 0.340D-05. It= 12 PL= 0.103D-04 DiagD=F ESCF= -1.373289 Diff=-0.116D-06 RMSDP= 0.240D-04. It= 13 PL= 0.106D-04 DiagD=F ESCF= -1.373294 Diff=-0.495D-05 RMSDP= 0.378D-05. It= 14 PL= 0.528D-05 DiagD=F ESCF= -1.373289 Diff= 0.495D-05 RMSDP= 0.287D-05. 3-point extrapolation. It= 15 PL= 0.474D-05 DiagD=F ESCF= -1.373289 Diff=-0.129D-06 RMSDP= 0.950D-05. It= 16 PL= 0.224D-04 DiagD=F ESCF= -1.373289 Diff=-0.343D-07 RMSDP= 0.317D-05. It= 17 PL= 0.496D-05 DiagD=F ESCF= -1.373289 Diff= 0.726D-07 RMSDP= 0.240D-05. It= 18 PL= 0.408D-05 DiagD=F ESCF= -1.373289 Diff=-0.903D-07 RMSDP= 0.861D-05. It= 19 PL= 0.884D-06 DiagD=F ESCF= -1.373290 Diff=-0.640D-06 RMSDP= 0.254D-06. It= 20 PL= 0.415D-06 DiagD=F ESCF= -1.373290 Diff= 0.518D-06 RMSDP= 0.196D-06. It= 21 PL= 0.237D-06 DiagD=F ESCF= -1.373290 Diff=-0.642D-09 RMSDP= 0.231D-06. It= 22 PL= 0.210D-06 DiagD=F ESCF= -1.373290 Diff=-0.697D-09 RMSDP= 0.884D-07. Energy= -0.050468449651 NIter= 23. Dipole moment= -2.067277 -0.027880 -0.706904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051704 -0.000065104 -0.000527962 2 6 0.000069256 0.000046667 0.000723572 3 1 -0.000047032 -0.000045047 0.000454494 4 1 -0.000114422 -0.000057517 -0.000143925 5 6 -0.000018687 -0.000129691 0.000151659 6 8 -0.000026345 0.000001048 -0.000140203 7 6 -0.000287903 0.000289807 -0.000262368 8 8 0.000333907 -0.000204176 -0.000276785 9 8 0.000058769 -0.000019145 0.000213826 10 6 -0.000180045 0.000058333 0.000121722 11 6 0.000116607 -0.000030490 -0.000272250 12 6 -0.000103278 -0.000015554 -0.000093070 13 6 0.000242003 0.000080189 0.000121253 14 6 -0.000180487 -0.000081266 0.000027947 15 6 0.000074311 0.000171185 -0.000170692 16 1 0.000001753 0.000005476 -0.000021283 17 1 0.000006298 0.000013745 0.000004759 18 1 -0.000021938 0.000006619 -0.000052566 19 1 0.000043521 0.000043634 0.000173419 20 1 -0.000222166 0.000004819 0.000028183 21 1 -0.000037737 0.000076179 -0.000010411 22 1 0.000142152 0.000018819 -0.000008984 23 1 0.000099760 -0.000168531 -0.000040335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723572 RMS 0.000176034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427019 RMS 0.000114668 Search for a saddle point. Step number 45 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.09119 0.00194 0.00905 0.01216 0.01276 Eigenvalues --- 0.01539 0.02002 0.02044 0.02166 0.02524 Eigenvalues --- 0.03023 0.03251 0.03818 0.03981 0.04435 Eigenvalues --- 0.05670 0.06218 0.06874 0.07815 0.08113 Eigenvalues --- 0.08437 0.09378 0.09654 0.10367 0.10985 Eigenvalues --- 0.11247 0.11414 0.11661 0.11818 0.15277 Eigenvalues --- 0.15657 0.17095 0.17882 0.19707 0.21873 Eigenvalues --- 0.24752 0.27029 0.28555 0.29310 0.32386 Eigenvalues --- 0.33081 0.33650 0.35210 0.35285 0.35900 Eigenvalues --- 0.36719 0.37059 0.37693 0.39216 0.41611 Eigenvalues --- 0.43097 0.44638 0.46845 0.49867 0.52226 Eigenvalues --- 0.62193 0.69791 0.75248 0.84549 1.09132 Eigenvalues --- 1.21169 1.26718 1.732901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16982 -0.00299 0.00472 0.00613 -0.00421 R6 R7 R8 R9 R10 1 0.32155 0.29779 -0.00535 0.01541 0.07663 R11 R12 R13 R14 R15 1 -0.00232 -0.00525 -0.02219 -0.13314 -0.01746 R16 R17 R18 R19 R20 1 -0.00560 0.15073 0.00089 -0.12813 0.00122 R21 R22 R23 R24 R25 1 -0.03449 -0.00461 0.01436 0.02001 0.00556 R26 R27 A1 A2 A3 1 0.00610 -0.00584 0.06657 0.02313 0.01201 A4 A5 A6 A7 A8 1 0.04123 0.04291 0.04449 0.02401 -0.03182 A9 A10 A11 A12 A13 1 0.00777 0.02380 -0.03462 -0.02723 0.01083 A14 A15 A16 A17 A18 1 -0.01440 0.05550 0.00044 -0.01812 0.04160 A19 A20 A21 A22 A23 1 0.04072 0.04447 0.01682 -0.05800 0.05771 A24 A25 A26 A27 A28 1 -0.06133 0.01000 -0.01216 0.03664 0.03223 A29 A30 A31 A32 A33 1 0.04946 0.07468 -0.05991 -0.03832 -0.03542 A34 A35 A36 A37 A38 1 0.00477 0.05575 -0.03866 0.03464 -0.04508 A39 A40 A41 D1 D2 1 -0.01052 -0.00171 0.14598 0.02296 -0.25304 D3 D4 D5 D6 D7 1 0.22654 -0.04946 -0.06286 -0.00289 0.14608 D8 D9 D10 D11 D12 1 0.20605 0.08525 0.08610 0.03859 -0.17104 D13 D14 D15 D16 D17 1 -0.17019 -0.21770 0.05714 0.10446 -0.08750 D18 D19 D20 D21 D22 1 -0.08681 -0.09771 -0.07096 -0.04698 -0.03867 D23 D24 D25 D26 D27 1 -0.16553 -0.14968 0.02408 0.03993 0.16505 D28 D29 D30 D31 D32 1 0.11642 0.11092 -0.01706 -0.06569 -0.07119 D33 D34 D35 D36 D37 1 -0.01624 0.02769 -0.03964 0.00429 0.18433 D38 D39 D40 D41 D42 1 0.01880 0.14733 -0.01819 -0.17147 -0.12749 D43 D44 D45 D46 D47 1 -0.11643 -0.01175 0.03223 0.04329 -0.00291 D48 D49 D50 D51 D52 1 0.04150 0.07563 -0.10814 -0.06373 -0.02960 D53 D54 D55 D56 D57 1 -0.07153 -0.02713 0.00700 -0.08719 0.00273 D58 1 -0.05691 RFO step: Lambda0=7.418423167D-10 Lambda=-1.95251248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905406 RMS(Int)= 0.00005256 Iteration 2 RMS(Cart)= 0.00008683 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66434 0.00008 0.00000 -0.00004 -0.00004 2.66430 R2 2.06495 0.00001 0.00000 0.00017 0.00016 2.06511 R3 2.81189 0.00002 0.00000 0.00004 0.00004 2.81193 R4 2.06457 -0.00005 0.00000 -0.00008 -0.00008 2.06449 R5 2.81227 0.00002 0.00000 -0.00015 -0.00015 2.81212 R6 4.60400 -0.00033 0.00000 -0.00050 -0.00049 4.60351 R7 4.56911 -0.00002 0.00000 0.00424 0.00425 4.57336 R8 2.30641 0.00003 0.00000 0.00001 0.00001 2.30642 R9 2.66377 -0.00012 0.00000 0.00022 0.00022 2.66399 R10 4.55490 -0.00004 0.00000 0.01987 0.01986 4.57476 R11 2.30615 0.00041 0.00000 -0.00002 -0.00002 2.30613 R12 2.66399 -0.00001 0.00000 0.00010 0.00010 2.66408 R13 4.57640 0.00018 0.00000 -0.01751 -0.01752 4.55888 R14 2.63505 0.00001 0.00000 -0.00014 -0.00014 2.63491 R15 2.81592 -0.00005 0.00000 -0.00025 -0.00025 2.81567 R16 2.08304 0.00000 0.00000 -0.00004 -0.00004 2.08301 R17 2.63983 -0.00004 0.00000 -0.00016 -0.00016 2.63967 R18 2.07770 0.00001 0.00000 -0.00002 -0.00002 2.07768 R19 2.63483 0.00003 0.00000 -0.00013 -0.00012 2.63470 R20 2.07757 0.00000 0.00000 0.00005 0.00005 2.07762 R21 2.81482 0.00009 0.00000 -0.00010 -0.00010 2.81472 R22 2.08282 0.00000 0.00000 0.00012 0.00012 2.08294 R23 2.87677 -0.00010 0.00000 0.00010 0.00009 2.87686 R24 2.12395 0.00009 0.00000 0.00052 0.00052 2.12447 R25 2.12839 0.00000 0.00000 -0.00015 -0.00015 2.12825 R26 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12806 R27 2.12418 -0.00008 0.00000 0.00015 0.00015 2.12433 A1 2.19700 0.00001 0.00000 -0.00102 -0.00102 2.19598 A2 1.86762 0.00007 0.00000 -0.00044 -0.00044 1.86717 A3 2.10149 -0.00004 0.00000 -0.00048 -0.00048 2.10101 A4 2.20083 -0.00006 0.00000 0.00007 0.00007 2.20090 A5 1.86706 -0.00008 0.00000 0.00059 0.00059 1.86766 A6 2.10312 0.00005 0.00000 -0.00011 -0.00011 2.10302 A7 2.35365 0.00004 0.00000 0.00007 0.00007 2.35372 A8 1.90319 -0.00008 0.00000 0.00020 0.00020 1.90339 A9 2.02635 0.00004 0.00000 -0.00027 -0.00027 2.02608 A10 2.35375 0.00017 0.00000 0.00000 -0.00002 2.35373 A11 1.90334 -0.00001 0.00000 -0.00033 -0.00034 1.90300 A12 1.61898 -0.00023 0.00000 -0.00045 -0.00049 1.61849 A13 2.02610 -0.00015 0.00000 0.00034 0.00036 2.02646 A14 1.52469 0.00019 0.00000 0.01133 0.01135 1.53604 A15 1.57030 0.00004 0.00000 -0.01251 -0.01249 1.55780 A16 1.88346 0.00010 0.00000 0.00002 0.00002 1.88349 A17 2.08996 0.00004 0.00000 -0.00118 -0.00120 2.08876 A18 2.10268 0.00000 0.00000 0.00003 0.00003 2.10272 A19 2.02141 0.00001 0.00000 0.00061 0.00061 2.02203 A20 2.06128 0.00000 0.00000 -0.00020 -0.00020 2.06108 A21 2.10757 0.00001 0.00000 0.00024 0.00024 2.10781 A22 2.10135 0.00000 0.00000 0.00004 0.00004 2.10139 A23 2.06049 0.00002 0.00000 0.00038 0.00037 2.06086 A24 2.10176 -0.00001 0.00000 -0.00016 -0.00016 2.10160 A25 2.10854 0.00000 0.00000 -0.00028 -0.00028 2.10826 A26 2.08636 0.00005 0.00000 0.00161 0.00160 2.08796 A27 2.10393 -0.00002 0.00000 -0.00060 -0.00059 2.10334 A28 2.02302 -0.00002 0.00000 -0.00044 -0.00043 2.02259 A29 1.98055 -0.00005 0.00000 0.00027 0.00024 1.98079 A30 1.92438 -0.00013 0.00000 0.00067 0.00066 1.92505 A31 1.87121 -0.00001 0.00000 0.00107 0.00108 1.87229 A32 1.92285 0.00024 0.00000 -0.00201 -0.00199 1.92085 A33 1.90356 0.00002 0.00000 0.00077 0.00077 1.90433 A34 1.85631 -0.00009 0.00000 -0.00074 -0.00074 1.85558 A35 1.98061 0.00009 0.00000 -0.00005 -0.00009 1.98053 A36 1.87376 -0.00004 0.00000 0.00005 0.00007 1.87383 A37 1.92414 0.00001 0.00000 0.00015 0.00016 1.92430 A38 1.90429 -0.00001 0.00000 -0.00006 -0.00006 1.90424 A39 1.92197 -0.00009 0.00000 -0.00042 -0.00041 1.92156 A40 1.85403 0.00004 0.00000 0.00037 0.00037 1.85440 A41 1.85109 0.00014 0.00000 0.00890 0.00883 1.85992 D1 -0.00128 -0.00014 0.00000 0.00749 0.00749 0.00621 D2 -2.64651 0.00005 0.00000 0.00636 0.00635 -2.64016 D3 2.63382 -0.00006 0.00000 0.00351 0.00351 2.63733 D4 -0.01141 0.00013 0.00000 0.00238 0.00237 -0.00904 D5 -3.12805 0.00002 0.00000 -0.00212 -0.00212 -3.13016 D6 0.01455 -0.00004 0.00000 -0.00226 -0.00225 0.01230 D7 -0.45967 0.00012 0.00000 -0.00602 -0.00602 -0.46570 D8 2.68293 0.00005 0.00000 -0.00617 -0.00616 2.67677 D9 -3.13587 -0.00018 0.00000 -0.00388 -0.00387 -3.13975 D10 0.00473 -0.00017 0.00000 -0.00176 -0.00176 0.00297 D11 -1.58219 -0.00014 0.00000 0.01167 0.01166 -1.57053 D12 0.46867 0.00003 0.00000 -0.00498 -0.00498 0.46370 D13 -2.67391 0.00004 0.00000 -0.00286 -0.00286 -2.67677 D14 2.02236 0.00008 0.00000 0.01057 0.01055 2.03291 D15 -0.01155 -0.00007 0.00000 0.00115 0.00114 -0.01041 D16 3.13084 -0.00012 0.00000 0.00103 0.00103 3.13187 D17 0.00441 0.00015 0.00000 0.00034 0.00035 0.00475 D18 -3.13796 0.00015 0.00000 0.00201 0.00201 -3.13595 D19 1.62601 -0.00009 0.00000 -0.00447 -0.00449 1.62152 D20 0.10436 -0.00043 0.00000 -0.01790 -0.01790 0.08646 D21 2.45719 -0.00025 0.00000 -0.01764 -0.01761 2.43958 D22 -1.79935 -0.00041 0.00000 -0.01692 -0.01695 -1.81631 D23 0.60260 -0.00016 0.00000 0.00050 0.00050 0.60310 D24 -2.71074 -0.00009 0.00000 0.00100 0.00100 -2.70973 D25 -2.94603 -0.00002 0.00000 -0.00091 -0.00091 -2.94694 D26 0.02382 0.00005 0.00000 -0.00041 -0.00041 0.02341 D27 -0.56228 0.00011 0.00000 -0.01067 -0.01067 -0.57295 D28 1.54338 0.00012 0.00000 -0.01074 -0.01074 1.53263 D29 -2.72743 0.00015 0.00000 -0.01019 -0.01019 -2.73762 D30 2.96806 -0.00002 0.00000 -0.00921 -0.00921 2.95885 D31 -1.20946 -0.00001 0.00000 -0.00929 -0.00929 -1.21875 D32 0.80291 0.00002 0.00000 -0.00873 -0.00873 0.79418 D33 -0.00589 0.00003 0.00000 0.00390 0.00391 -0.00199 D34 2.96853 0.00006 0.00000 0.00347 0.00347 2.97200 D35 -2.97638 -0.00004 0.00000 0.00339 0.00338 -2.97299 D36 -0.00195 -0.00001 0.00000 0.00295 0.00295 0.00100 D37 -0.60466 0.00013 0.00000 0.00144 0.00145 -0.60321 D38 2.94571 0.00009 0.00000 -0.00009 -0.00008 2.94563 D39 2.70478 0.00010 0.00000 0.00187 0.00187 2.70665 D40 -0.02804 0.00006 0.00000 0.00034 0.00034 -0.02769 D41 0.59299 -0.00017 0.00000 -0.01162 -0.01162 0.58137 D42 2.75944 0.00002 0.00000 -0.01354 -0.01355 2.74589 D43 -1.50996 -0.00016 0.00000 -0.01348 -0.01348 -1.52344 D44 -2.93903 -0.00013 0.00000 -0.01022 -0.01022 -2.94925 D45 -0.77258 0.00006 0.00000 -0.01215 -0.01215 -0.78473 D46 1.24121 -0.00012 0.00000 -0.01209 -0.01208 1.22913 D47 -0.02090 0.00005 0.00000 0.01510 0.01510 -0.00580 D48 -2.10924 0.00005 0.00000 0.01511 0.01511 -2.09413 D49 2.14543 0.00006 0.00000 0.01493 0.01493 2.16036 D50 -2.18818 0.00007 0.00000 0.01558 0.01559 -2.17259 D51 2.00666 0.00007 0.00000 0.01559 0.01560 2.02226 D52 -0.02186 0.00008 0.00000 0.01541 0.01542 -0.00643 D53 2.06366 0.00002 0.00000 0.01716 0.01716 2.08083 D54 -0.02468 0.00002 0.00000 0.01717 0.01717 -0.00751 D55 -2.05320 0.00004 0.00000 0.01699 0.01699 -2.03620 D56 -0.76515 -0.00021 0.00000 0.01402 0.01405 -0.75111 D57 1.43421 -0.00019 0.00000 0.01340 0.01340 1.44761 D58 -2.78830 -0.00009 0.00000 0.01283 0.01284 -2.77546 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.031239 0.001800 NO RMS Displacement 0.009016 0.001200 NO Predicted change in Energy=-9.803456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724571 1.346901 -0.219176 2 6 0 0.683397 1.308636 -0.281937 3 1 0 -1.356757 2.178162 -0.541008 4 1 0 1.333002 2.104077 -0.654504 5 6 0 -1.203566 -0.056103 -0.346890 6 8 0 -2.299371 -0.593148 -0.367664 7 6 0 1.073638 -0.119151 -0.435580 8 8 0 2.133423 -0.715861 -0.535812 9 8 0 -0.090806 -0.913217 -0.467043 10 6 0 -1.273843 1.713864 1.848969 11 6 0 -0.595768 2.931803 1.880616 12 6 0 0.799379 2.909777 1.815173 13 6 0 1.432604 1.670964 1.724458 14 6 0 0.852242 0.493910 2.428939 15 6 0 -0.668531 0.515511 2.495202 16 1 0 -2.367448 1.686198 1.713754 17 1 0 -1.141912 3.882039 1.793496 18 1 0 1.364861 3.842431 1.676867 19 1 0 2.506984 1.607722 1.486439 20 1 0 1.203743 -0.460077 1.949115 21 1 0 -0.990452 0.517002 3.574325 22 1 0 -1.088255 -0.424212 2.043036 23 1 0 1.266949 0.492931 3.476025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409885 0.000000 3 H 1.092809 2.232806 0.000000 4 H 2.235270 1.092483 2.693171 0.000000 5 C 1.488007 2.329670 2.247908 3.345920 0.000000 6 O 2.503164 3.538507 2.932359 4.533368 1.220506 7 C 2.330170 1.488110 3.345980 2.248987 2.279802 8 O 3.538838 2.503122 4.533956 2.933737 3.406827 9 O 2.360345 2.360145 3.341367 3.341621 1.409723 10 C 2.171079 2.921602 2.436071 3.635283 2.821262 11 C 2.633939 2.991249 2.647894 3.291218 3.776081 12 C 2.983887 2.641017 3.276549 2.652019 4.181238 13 C 2.921666 2.172145 3.629067 2.420117 3.771291 14 C 3.197881 2.835690 4.066567 3.511607 3.497726 15 C 2.839401 3.188927 3.529396 4.055899 2.947964 16 H 2.559372 3.665105 2.519420 4.413230 2.938790 17 H 3.263732 3.776450 2.898148 3.908842 4.482634 18 H 3.766746 3.274358 3.885352 2.908295 5.088317 19 H 3.663345 2.557748 4.400504 2.491634 4.460671 20 H 3.418340 2.894253 4.440404 3.656559 3.351115 21 H 3.892310 4.277758 4.453044 5.079393 3.968601 22 H 2.895981 3.398089 3.677190 4.419440 2.420856 23 H 4.283681 3.889497 5.085312 4.434120 4.584710 6 7 8 9 10 6 O 0.000000 7 C 3.406827 0.000000 8 O 4.437678 1.220350 0.000000 9 O 2.233848 1.409773 2.234026 0.000000 10 C 3.359683 3.753635 4.816660 3.696626 0.000000 11 C 4.514677 4.178517 5.156847 4.533285 1.394333 12 C 5.161154 3.783584 4.522395 4.540509 2.393658 13 C 4.840538 2.828274 3.361087 3.715030 2.709650 14 C 4.351476 2.937742 3.448873 3.355005 2.518907 15 C 3.476314 3.468058 4.307467 3.339150 1.489990 16 H 3.087450 4.440720 5.575686 4.086066 1.102280 17 H 5.102707 5.087923 6.106896 5.404567 2.172893 18 H 6.105821 4.499042 5.124907 5.415857 3.394580 19 H 5.602014 2.954780 3.102916 4.113360 3.799651 20 H 4.202021 2.412453 2.665445 2.778311 3.297648 21 H 4.299416 4.554613 5.307709 4.380359 2.118878 22 H 2.703111 3.303086 4.136995 2.744909 2.154872 23 H 5.354638 3.963921 4.278644 4.400970 3.254783 11 12 13 14 15 11 C 0.000000 12 C 1.396855 0.000000 13 C 2.393407 1.394224 0.000000 14 C 2.888029 2.493173 1.489486 0.000000 15 C 2.494289 2.889586 2.518707 1.522369 0.000000 16 H 2.172148 3.396503 3.800098 3.507057 2.206239 17 H 1.099460 2.171262 3.394371 3.982444 3.471310 18 H 2.171364 1.099428 2.173045 3.470012 3.984062 19 H 3.396415 2.172401 1.102245 2.206140 3.506340 20 H 3.840285 3.396670 2.155037 1.124223 2.180686 21 H 2.975851 3.467489 3.259576 2.169784 1.126118 22 H 3.395845 3.838042 3.293325 2.181147 1.124145 23 H 3.458777 2.969544 2.117355 1.126220 2.169932 16 17 18 19 20 16 H 0.000000 17 H 2.515953 0.000000 18 H 4.310549 2.509797 0.000000 19 H 4.880361 4.310597 2.516870 0.000000 20 H 4.173164 4.937640 4.314123 2.487629 0.000000 21 H 2.593234 3.810219 4.495144 4.216751 2.900083 22 H 2.489696 4.313809 4.935190 4.167049 2.294202 23 H 4.211690 4.485484 3.803381 2.595938 1.801021 21 22 23 21 H 0.000000 22 H 1.800082 0.000000 23 H 2.259668 2.905443 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 0.297391 -0.710949 -1.099666 2 6 0 0.289786 0.698885 -1.108997 3 1 0 -0.053844 -1.357774 -1.907429 4 1 0 -0.072024 1.335307 -1.919910 5 6 0 1.433940 -1.133706 -0.237285 6 8 0 1.900566 -2.207765 0.106652 7 6 0 1.413739 1.146001 -0.242229 8 8 0 1.858165 2.229706 0.100297 9 8 0 2.078841 0.013024 0.269104 10 6 0 -1.350590 -1.362108 0.154820 11 6 0 -2.297760 -0.729831 -0.649704 12 6 0 -2.314660 0.666741 -0.672187 13 6 0 -1.384916 1.347003 0.113104 14 6 0 -0.975222 0.778905 1.427632 15 6 0 -0.951583 -0.743115 1.450084 16 1 0 -1.177336 -2.447142 0.067039 17 1 0 -2.900648 -1.305164 -1.366871 18 1 0 -2.931645 1.204128 -1.406548 19 1 0 -1.236185 2.432263 -0.009503 20 1 0 0.028036 1.184621 1.732173 21 1 0 -1.671011 -1.111380 2.234269 22 1 0 0.065307 -1.109116 1.759408 23 1 0 -1.711968 1.147585 2.195520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196160 0.8822159 0.6764344 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 424.8126899242 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= 12.525855 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388901 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276061 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411218 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.373125 Diff= 0.381D-01 RMSDP= 0.120D-03. It= 6 PL= 0.665D-03 DiagD=F ESCF= -1.373485 Diff=-0.360D-03 RMSDP= 0.116D-03. It= 7 PL= 0.543D-04 DiagD=F ESCF= -1.373698 Diff=-0.213D-03 RMSDP= 0.159D-04. It= 8 PL= 0.280D-04 DiagD=F ESCF= -1.373605 Diff= 0.931D-04 RMSDP= 0.114D-04. It= 9 PL= 0.204D-04 DiagD=F ESCF= -1.373607 Diff=-0.208D-05 RMSDP= 0.175D-04. It= 10 PL= 0.909D-05 DiagD=F ESCF= -1.373611 Diff=-0.341D-05 RMSDP= 0.426D-05. It= 11 PL= 0.825D-05 DiagD=F ESCF= -1.373610 Diff= 0.113D-05 RMSDP= 0.323D-05. 3-point extrapolation. It= 12 PL= 0.599D-05 DiagD=F ESCF= -1.373610 Diff=-0.164D-06 RMSDP= 0.919D-05. It= 13 PL= 0.248D-04 DiagD=F ESCF= -1.373610 Diff=-0.587D-07 RMSDP= 0.366D-05. It= 14 PL= 0.626D-05 DiagD=F ESCF= -1.373610 Diff= 0.121D-06 RMSDP= 0.277D-05. It= 15 PL= 0.491D-05 DiagD=F ESCF= -1.373610 Diff=-0.120D-06 RMSDP= 0.917D-05. It= 16 PL= 0.820D-06 DiagD=F ESCF= -1.373611 Diff=-0.739D-06 RMSDP= 0.121D-06. It= 17 PL= 0.439D-06 DiagD=F ESCF= -1.373610 Diff= 0.576D-06 RMSDP= 0.894D-07. Energy= -0.050480225130 NIter= 18. Dipole moment= -2.068005 -0.016481 -0.706484 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105280 -0.000062684 -0.000704509 2 6 0.000138616 0.000062637 0.000804347 3 1 -0.000080290 -0.000048368 0.000599185 4 1 -0.000100297 -0.000038695 -0.000137379 5 6 -0.000025361 -0.000243107 0.000275069 6 8 -0.000001165 0.000022473 -0.000141712 7 6 -0.000446621 0.000310224 -0.000458630 8 8 0.000304995 -0.000226249 -0.000199964 9 8 0.000068628 0.000035154 0.000288650 10 6 -0.000249184 0.000080244 0.000100736 11 6 0.000028634 0.000012427 -0.000253116 12 6 0.000022962 0.000003712 -0.000077567 13 6 0.000330171 0.000057165 0.000127815 14 6 -0.000265241 -0.000269902 -0.000002770 15 6 0.000099360 0.000027362 -0.000271256 16 1 0.000012793 -0.000021384 -0.000021775 17 1 0.000003956 0.000018383 0.000019014 18 1 -0.000013777 0.000004100 -0.000068213 19 1 0.000023747 0.000019041 0.000136373 20 1 -0.000067586 0.000145133 0.000126657 21 1 -0.000080911 0.000082585 -0.000023295 22 1 0.000142577 0.000105602 -0.000086032 23 1 0.000048714 -0.000075854 -0.000031628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804347 RMS 0.000213708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000402613 RMS 0.000117435 Search for a saddle point. Step number 46 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Eigenvalues --- -0.09254 0.00203 0.00902 0.01187 0.01267 Eigenvalues --- 0.01518 0.01964 0.02028 0.02108 0.02550 Eigenvalues --- 0.03002 0.03278 0.03808 0.03978 0.04431 Eigenvalues --- 0.05630 0.06221 0.06873 0.07813 0.08129 Eigenvalues --- 0.08440 0.09277 0.09589 0.10369 0.10990 Eigenvalues --- 0.11241 0.11415 0.11656 0.11789 0.15305 Eigenvalues --- 0.15657 0.17078 0.17897 0.19490 0.21834 Eigenvalues --- 0.24692 0.26933 0.28101 0.29202 0.32384 Eigenvalues --- 0.33081 0.33646 0.35206 0.35292 0.35896 Eigenvalues --- 0.36721 0.37064 0.37690 0.39218 0.41581 Eigenvalues --- 0.43095 0.44648 0.46885 0.49896 0.52260 Eigenvalues --- 0.62250 0.69800 0.75298 0.84664 1.09247 Eigenvalues --- 1.21163 1.26447 1.731001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16992 -0.00353 0.00475 0.00532 -0.00405 R6 R7 R8 R9 R10 1 0.32382 0.29917 -0.00532 0.01469 0.07830 R11 R12 R13 R14 R15 1 -0.00283 -0.00475 -0.02610 -0.13325 -0.01696 R16 R17 R18 R19 R20 1 -0.00553 0.15088 0.00085 -0.12860 0.00118 R21 R22 R23 R24 R25 1 -0.03449 -0.00452 0.01487 0.02009 0.00540 R26 R27 A1 A2 A3 1 0.00604 -0.00536 0.06580 0.02356 0.01307 A4 A5 A6 A7 A8 1 0.04121 0.04236 0.04491 0.02366 -0.03174 A9 A10 A11 A12 A13 1 0.00803 0.02344 -0.03422 -0.02706 0.01078 A14 A15 A16 A17 A18 1 -0.01809 0.05845 0.00018 -0.01731 0.04150 A19 A20 A21 A22 A23 1 0.04027 0.04390 0.01686 -0.05769 0.05719 A24 A25 A26 A27 A28 1 -0.06091 0.01006 -0.01168 0.03653 0.03168 A29 A30 A31 A32 A33 1 0.04883 0.07338 -0.05940 -0.03747 -0.03506 A34 A35 A36 A37 A38 1 0.00511 0.05506 -0.03842 0.03353 -0.04528 A39 A40 A41 D1 D2 1 -0.00839 -0.00208 0.14718 0.02333 -0.25321 D3 D4 D5 D6 D7 1 0.22670 -0.04984 -0.06370 -0.00295 0.14463 D8 D9 D10 D11 D12 1 0.20538 0.08736 0.08688 0.03598 -0.16929 D13 D14 D15 D16 D17 1 -0.16977 -0.22066 0.05766 0.10559 -0.08836 D18 D19 D20 D21 D22 1 -0.08876 -0.09693 -0.06678 -0.04387 -0.03514 D23 D24 D25 D26 D27 1 -0.16293 -0.14844 0.02646 0.04095 0.16358 D28 D29 D30 D31 D32 1 0.11444 0.10805 -0.01842 -0.06757 -0.07395 D33 D34 D35 D36 D37 1 -0.01781 0.02576 -0.03980 0.00377 0.18476 D38 D39 D40 D41 D42 1 0.01908 0.14810 -0.01757 -0.17083 -0.12729 D43 D44 D45 D46 D47 1 -0.11617 -0.01087 0.03267 0.04379 -0.00212 D48 D49 D50 D51 D52 1 0.04257 0.07604 -0.10563 -0.06095 -0.02748 D53 D54 D55 D56 D57 1 -0.07027 -0.02558 0.00788 -0.08800 0.00057 D58 1 -0.05787 RFO step: Lambda0=5.037475506D-10 Lambda=-1.29838766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393884 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66430 0.00009 0.00000 -0.00010 -0.00010 2.66420 R2 2.06511 0.00002 0.00000 0.00016 0.00016 2.06527 R3 2.81193 0.00005 0.00000 0.00071 0.00071 2.81263 R4 2.06449 -0.00003 0.00000 0.00018 0.00018 2.06467 R5 2.81212 0.00001 0.00000 -0.00046 -0.00046 2.81166 R6 4.60351 -0.00040 0.00000 -0.00154 -0.00154 4.60197 R7 4.57336 -0.00002 0.00000 0.00137 0.00137 4.57473 R8 2.30642 -0.00001 0.00000 -0.00007 -0.00007 2.30635 R9 2.66399 -0.00018 0.00000 -0.00014 -0.00014 2.66385 R10 4.57476 -0.00015 0.00000 0.00102 0.00102 4.57577 R11 2.30613 0.00039 0.00000 0.00004 0.00004 2.30617 R12 2.66408 -0.00005 0.00000 0.00005 0.00005 2.66413 R13 4.55888 0.00022 0.00000 -0.00151 -0.00151 4.55737 R14 2.63491 0.00008 0.00000 -0.00009 -0.00009 2.63482 R15 2.81567 -0.00005 0.00000 -0.00010 -0.00010 2.81558 R16 2.08301 -0.00001 0.00000 -0.00004 -0.00004 2.08297 R17 2.63967 0.00010 0.00000 0.00039 0.00039 2.64007 R18 2.07768 0.00001 0.00000 -0.00001 -0.00001 2.07767 R19 2.63470 0.00005 0.00000 -0.00021 -0.00021 2.63450 R20 2.07762 0.00000 0.00000 0.00004 0.00004 2.07766 R21 2.81472 0.00009 0.00000 -0.00016 -0.00016 2.81456 R22 2.08294 -0.00001 0.00000 -0.00003 -0.00003 2.08291 R23 2.87686 -0.00008 0.00000 -0.00023 -0.00023 2.87663 R24 2.12447 -0.00004 0.00000 -0.00009 -0.00009 2.12438 R25 2.12825 -0.00001 0.00000 -0.00003 -0.00003 2.12822 R26 2.12806 0.00000 0.00000 0.00006 0.00006 2.12812 R27 2.12433 -0.00015 0.00000 -0.00042 -0.00042 2.12390 A1 2.19598 0.00004 0.00000 0.00073 0.00073 2.19671 A2 1.86717 0.00009 0.00000 -0.00012 -0.00012 1.86705 A3 2.10101 -0.00005 0.00000 -0.00124 -0.00124 2.09977 A4 2.20090 -0.00004 0.00000 -0.00036 -0.00036 2.20053 A5 1.86766 -0.00014 0.00000 0.00011 0.00011 1.86777 A6 2.10302 0.00008 0.00000 -0.00019 -0.00019 2.10282 A7 2.35372 0.00004 0.00000 -0.00021 -0.00021 2.35351 A8 1.90339 -0.00009 0.00000 -0.00018 -0.00018 1.90321 A9 2.02608 0.00005 0.00000 0.00039 0.00039 2.02647 A10 2.35373 0.00015 0.00000 -0.00004 -0.00005 2.35368 A11 1.90300 0.00003 0.00000 0.00016 0.00015 1.90315 A12 1.61849 -0.00020 0.00000 -0.00109 -0.00110 1.61739 A13 2.02646 -0.00018 0.00000 -0.00012 -0.00011 2.02634 A14 1.53604 0.00013 0.00000 0.00904 0.00904 1.54508 A15 1.55780 0.00001 0.00000 -0.00716 -0.00715 1.55065 A16 1.88349 0.00010 0.00000 0.00000 0.00000 1.88349 A17 2.08876 0.00003 0.00000 0.00016 0.00016 2.08892 A18 2.10272 0.00003 0.00000 -0.00027 -0.00027 2.10245 A19 2.02203 -0.00001 0.00000 -0.00031 -0.00031 2.02172 A20 2.06108 -0.00001 0.00000 0.00030 0.00030 2.06138 A21 2.10781 0.00002 0.00000 0.00008 0.00008 2.10789 A22 2.10139 0.00000 0.00000 -0.00023 -0.00023 2.10116 A23 2.06086 0.00002 0.00000 0.00042 0.00042 2.06128 A24 2.10160 0.00000 0.00000 -0.00021 -0.00021 2.10139 A25 2.10826 -0.00001 0.00000 -0.00012 -0.00012 2.10815 A26 2.08796 0.00002 0.00000 0.00063 0.00063 2.08858 A27 2.10334 0.00000 0.00000 0.00002 0.00002 2.10336 A28 2.02259 -0.00001 0.00000 -0.00009 -0.00009 2.02250 A29 1.98079 0.00001 0.00000 0.00049 0.00048 1.98127 A30 1.92505 -0.00018 0.00000 0.00125 0.00125 1.92630 A31 1.87229 -0.00004 0.00000 -0.00075 -0.00075 1.87154 A32 1.92085 0.00024 0.00000 -0.00193 -0.00193 1.91893 A33 1.90433 0.00001 0.00000 0.00044 0.00044 1.90477 A34 1.85558 -0.00005 0.00000 0.00054 0.00054 1.85612 A35 1.98053 0.00009 0.00000 0.00040 0.00040 1.98093 A36 1.87383 -0.00009 0.00000 -0.00071 -0.00071 1.87312 A37 1.92430 0.00002 0.00000 0.00036 0.00036 1.92466 A38 1.90424 0.00002 0.00000 0.00138 0.00138 1.90561 A39 1.92156 -0.00007 0.00000 -0.00081 -0.00081 1.92075 A40 1.85440 0.00003 0.00000 -0.00066 -0.00067 1.85373 A41 1.85992 0.00009 0.00000 0.00167 0.00166 1.86158 D1 0.00621 -0.00017 0.00000 0.00241 0.00241 0.00862 D2 -2.64016 0.00002 0.00000 0.00335 0.00335 -2.63681 D3 2.63733 -0.00003 0.00000 0.00074 0.00074 2.63807 D4 -0.00904 0.00017 0.00000 0.00167 0.00167 -0.00736 D5 -3.13016 -0.00001 0.00000 0.00283 0.00283 -3.12733 D6 0.01230 -0.00007 0.00000 0.00136 0.00137 0.01367 D7 -0.46570 0.00015 0.00000 0.00193 0.00193 -0.46376 D8 2.67677 0.00009 0.00000 0.00047 0.00047 2.67724 D9 -3.13975 -0.00015 0.00000 -0.00792 -0.00792 3.13552 D10 0.00297 -0.00021 0.00000 -0.00419 -0.00419 -0.00122 D11 -1.57053 -0.00016 0.00000 0.00375 0.00375 -1.56677 D12 0.46370 0.00007 0.00000 -0.00698 -0.00698 0.45672 D13 -2.67677 0.00001 0.00000 -0.00325 -0.00325 -2.68002 D14 2.03291 0.00006 0.00000 0.00469 0.00469 2.03760 D15 -0.01041 -0.00006 0.00000 -0.00399 -0.00399 -0.01440 D16 3.13187 -0.00011 0.00000 -0.00515 -0.00515 3.12672 D17 0.00475 0.00017 0.00000 0.00504 0.00504 0.00980 D18 -3.13595 0.00012 0.00000 0.00798 0.00798 -3.12797 D19 1.62152 -0.00004 0.00000 0.00142 0.00142 1.62294 D20 0.08646 -0.00035 0.00000 -0.00806 -0.00806 0.07839 D21 2.43958 -0.00019 0.00000 -0.00780 -0.00779 2.43179 D22 -1.81631 -0.00038 0.00000 -0.00789 -0.00790 -1.82421 D23 0.60310 -0.00015 0.00000 -0.00256 -0.00256 0.60054 D24 -2.70973 -0.00009 0.00000 -0.00154 -0.00154 -2.71127 D25 -2.94694 -0.00002 0.00000 -0.00380 -0.00380 -2.95074 D26 0.02341 0.00005 0.00000 -0.00278 -0.00278 0.02063 D27 -0.57295 0.00013 0.00000 0.00000 0.00000 -0.57295 D28 1.53263 0.00014 0.00000 0.00149 0.00149 1.53412 D29 -2.73762 0.00014 0.00000 0.00049 0.00049 -2.73712 D30 2.95885 -0.00001 0.00000 0.00119 0.00119 2.96004 D31 -1.21875 0.00000 0.00000 0.00267 0.00267 -1.21608 D32 0.79418 0.00000 0.00000 0.00168 0.00168 0.79586 D33 -0.00199 0.00001 0.00000 0.00145 0.00145 -0.00053 D34 2.97200 0.00006 0.00000 0.00205 0.00205 2.97405 D35 -2.97299 -0.00006 0.00000 0.00041 0.00041 -2.97258 D36 0.00100 -0.00001 0.00000 0.00100 0.00100 0.00200 D37 -0.60321 0.00015 0.00000 0.00196 0.00196 -0.60125 D38 2.94563 0.00011 0.00000 0.00043 0.00043 2.94606 D39 2.70665 0.00010 0.00000 0.00138 0.00138 2.70803 D40 -0.02769 0.00006 0.00000 -0.00016 -0.00016 -0.02785 D41 0.58137 -0.00014 0.00000 -0.00428 -0.00428 0.57710 D42 2.74589 0.00005 0.00000 -0.00549 -0.00549 2.74040 D43 -1.52344 -0.00012 0.00000 -0.00461 -0.00461 -1.52805 D44 -2.94925 -0.00010 0.00000 -0.00279 -0.00279 -2.95204 D45 -0.78473 0.00009 0.00000 -0.00401 -0.00401 -0.78874 D46 1.22913 -0.00008 0.00000 -0.00313 -0.00313 1.22600 D47 -0.00580 0.00001 0.00000 0.00311 0.00311 -0.00269 D48 -2.09413 0.00005 0.00000 0.00279 0.00279 -2.09135 D49 2.16036 0.00004 0.00000 0.00325 0.00325 2.16361 D50 -2.17259 0.00005 0.00000 0.00259 0.00260 -2.16999 D51 2.02226 0.00009 0.00000 0.00227 0.00228 2.02453 D52 -0.00643 0.00009 0.00000 0.00274 0.00274 -0.00369 D53 2.08083 -0.00003 0.00000 0.00278 0.00278 2.08361 D54 -0.00751 0.00001 0.00000 0.00246 0.00246 -0.00505 D55 -2.03620 0.00000 0.00000 0.00292 0.00292 -2.03328 D56 -0.75111 -0.00028 0.00000 0.00464 0.00464 -0.74647 D57 1.44761 -0.00022 0.00000 0.00477 0.00477 1.45238 D58 -2.77546 -0.00011 0.00000 0.00459 0.00459 -2.77087 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.018035 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-6.495249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725835 1.344461 -0.217955 2 6 0 0.682168 1.309602 -0.280783 3 1 0 -1.360801 2.173353 -0.540708 4 1 0 1.329612 2.107248 -0.652671 5 6 0 -1.201406 -0.060066 -0.346076 6 8 0 -2.296003 -0.599382 -0.369376 7 6 0 1.075833 -0.116690 -0.437172 8 8 0 2.136821 -0.709910 -0.545356 9 8 0 -0.086336 -0.914272 -0.464665 10 6 0 -1.274237 1.716262 1.849701 11 6 0 -0.594276 2.933151 1.879189 12 6 0 0.801112 2.909173 1.815127 13 6 0 1.433215 1.669791 1.726063 14 6 0 0.850393 0.492835 2.428496 15 6 0 -0.670140 0.517572 2.496331 16 1 0 -2.368186 1.690483 1.717082 17 1 0 -1.138843 3.884127 1.790330 18 1 0 1.367831 3.841151 1.677151 19 1 0 2.507846 1.605347 1.489576 20 1 0 1.197295 -0.461722 1.946580 21 1 0 -0.992420 0.520473 3.575378 22 1 0 -1.091307 -0.421925 2.045595 23 1 0 1.266606 0.489096 3.474963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409835 0.000000 3 H 1.092892 2.233237 0.000000 4 H 2.235103 1.092576 2.693554 0.000000 5 C 1.488382 2.329830 2.247542 3.346237 0.000000 6 O 2.503375 3.538584 2.931214 4.533342 1.220470 7 C 2.330027 1.487865 3.345475 2.248720 2.279764 8 O 3.538704 2.502887 4.532834 2.932486 3.406724 9 O 2.360445 2.360091 3.341178 3.342131 1.409650 10 C 2.171217 2.920934 2.435258 3.632461 2.825258 11 C 2.634247 2.988427 2.649671 3.285389 3.778857 12 C 2.985517 2.639245 3.281045 2.648099 4.182973 13 C 2.923448 2.172841 3.632954 2.420843 3.771923 14 C 3.195851 2.834713 4.065672 3.511349 3.494829 15 C 2.837992 3.188794 3.527354 4.054910 2.948760 16 H 2.561527 3.666223 2.519048 4.411704 2.946595 17 H 3.263998 3.772766 2.899957 3.901132 4.486067 18 H 3.769393 3.272977 3.891771 2.904471 5.090572 19 H 3.666117 2.560221 4.405804 2.495868 4.461140 20 H 3.412615 2.892074 4.435547 3.656941 3.342360 21 H 3.890939 4.277493 4.450829 5.078000 3.969698 22 H 2.894365 3.399328 3.673834 4.420204 2.421395 23 H 4.282419 3.888498 5.085823 4.433931 4.581812 6 7 8 9 10 6 O 0.000000 7 C 3.406886 0.000000 8 O 4.437692 1.220372 0.000000 9 O 2.234024 1.409798 2.233988 0.000000 10 C 3.366084 3.756639 4.822647 3.699610 0.000000 11 C 4.520034 4.178077 5.158411 4.533687 1.394287 12 C 5.164701 3.782086 4.522584 4.539136 2.394014 13 C 4.842219 2.828220 3.364132 3.712912 2.710672 14 C 4.349808 2.938435 3.456196 3.350790 2.519092 15 C 3.478979 3.472197 4.317129 3.340435 1.489939 16 H 3.098710 4.446117 5.583511 4.092873 1.102260 17 H 5.109325 5.086560 6.106601 5.405313 2.172900 18 H 6.109852 4.496680 5.122796 5.414428 3.394915 19 H 5.602990 2.954392 3.104678 4.110635 3.800808 20 H 4.193535 2.411654 2.674706 2.768865 3.295675 21 H 4.302847 4.558970 5.318500 4.381944 2.118323 22 H 2.704601 3.309652 4.149309 2.748413 2.154920 23 H 5.353121 3.963353 4.284606 4.395516 3.256270 11 12 13 14 15 11 C 0.000000 12 C 1.397063 0.000000 13 C 2.393794 1.394115 0.000000 14 C 2.888589 2.493459 1.489402 0.000000 15 C 2.494322 2.889356 2.518933 1.522246 0.000000 16 H 2.171925 3.396949 3.801468 3.507095 2.205971 17 H 1.099456 2.171307 3.394540 3.983111 3.471571 18 H 2.171439 1.099450 2.172895 3.470372 3.983786 19 H 3.396766 2.172300 1.102229 2.205993 3.506623 20 H 3.839197 3.396642 2.155837 1.124173 2.179119 21 H 2.976003 3.467150 3.259540 2.170728 1.126151 22 H 3.395772 3.838044 3.294023 2.180274 1.123922 23 H 3.461615 2.971281 2.116706 1.126206 2.170142 16 17 18 19 20 16 H 0.000000 17 H 2.515694 0.000000 18 H 4.311007 2.509596 0.000000 19 H 4.882078 4.310641 2.516672 0.000000 20 H 4.171009 4.936432 4.314671 2.489813 0.000000 21 H 2.591316 3.810775 4.494547 4.216560 2.900438 22 H 2.490102 4.313873 4.935273 4.168080 2.291089 23 H 4.212503 4.488920 3.805081 2.593926 1.801336 21 22 23 21 H 0.000000 22 H 1.799480 0.000000 23 H 2.261474 2.903929 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 0.297245 -0.710014 -1.099073 2 6 0 0.289549 0.699782 -1.106140 3 1 0 -0.052279 -1.356249 -1.908163 4 1 0 -0.072872 1.337214 -1.916112 5 6 0 1.433990 -1.134015 -0.236917 6 8 0 1.902024 -2.208586 0.103364 7 6 0 1.414543 1.145663 -0.240508 8 8 0 1.863470 2.228935 0.097564 9 8 0 2.077310 0.012109 0.272644 10 6 0 -1.355494 -1.361822 0.149040 11 6 0 -2.299193 -0.723309 -0.654559 12 6 0 -2.313295 0.673596 -0.670102 13 6 0 -1.383347 1.348544 0.119326 14 6 0 -0.973597 0.773071 1.430529 15 6 0 -0.955869 -0.748984 1.446980 16 1 0 -1.187144 -2.447367 0.058343 17 1 0 -2.902225 -1.293644 -1.375582 18 1 0 -2.928928 1.215669 -1.402184 19 1 0 -1.232951 2.434174 0.002287 20 1 0 0.032319 1.171631 1.735564 21 1 0 -1.677139 -1.119031 2.228677 22 1 0 0.059239 -1.119205 1.756320 23 1 0 -1.707643 1.142066 2.200827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196884 0.8815271 0.6759348 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 424.7589862259 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= 12.519873 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389872 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276406 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= -1.411396 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373350 Diff= 0.380D-01 RMSDP= 0.120D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.373713 Diff=-0.363D-03 RMSDP= 0.118D-03. It= 7 PL= 0.550D-04 DiagD=F ESCF= -1.373931 Diff=-0.218D-03 RMSDP= 0.169D-04. It= 8 PL= 0.258D-04 DiagD=F ESCF= -1.373836 Diff= 0.944D-04 RMSDP= 0.122D-04. It= 9 PL= 0.191D-04 DiagD=F ESCF= -1.373838 Diff=-0.238D-05 RMSDP= 0.190D-04. It= 10 PL= 0.869D-05 DiagD=F ESCF= -1.373842 Diff=-0.401D-05 RMSDP= 0.453D-05. 4-point extrapolation. It= 11 PL= 0.809D-05 DiagD=F ESCF= -1.373841 Diff= 0.137D-05 RMSDP= 0.343D-05. It= 12 PL= 0.969D-05 DiagD=F ESCF= -1.373841 Diff=-0.125D-06 RMSDP= 0.244D-04. It= 13 PL= 0.997D-05 DiagD=F ESCF= -1.373846 Diff=-0.509D-05 RMSDP= 0.386D-05. It= 14 PL= 0.483D-05 DiagD=F ESCF= -1.373841 Diff= 0.509D-05 RMSDP= 0.292D-05. 3-point extrapolation. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.373841 Diff=-0.134D-06 RMSDP= 0.971D-05. It= 16 PL= 0.210D-04 DiagD=F ESCF= -1.373841 Diff=-0.354D-07 RMSDP= 0.323D-05. It= 17 PL= 0.464D-05 DiagD=F ESCF= -1.373841 Diff= 0.750D-07 RMSDP= 0.245D-05. It= 18 PL= 0.384D-05 DiagD=F ESCF= -1.373841 Diff=-0.937D-07 RMSDP= 0.887D-05. It= 19 PL= 0.756D-06 DiagD=F ESCF= -1.373842 Diff=-0.676D-06 RMSDP= 0.283D-06. It= 20 PL= 0.381D-06 DiagD=F ESCF= -1.373842 Diff= 0.550D-06 RMSDP= 0.218D-06. It= 21 PL= 0.225D-06 DiagD=F ESCF= -1.373842 Diff=-0.675D-09 RMSDP= 0.272D-06. It= 22 PL= 0.216D-06 DiagD=F ESCF= -1.373842 Diff=-0.977D-09 RMSDP= 0.951D-07. Energy= -0.050488736002 NIter= 23. Dipole moment= -2.069900 -0.015228 -0.703436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066263 -0.000152219 -0.000810961 2 6 0.000028131 0.000176152 0.000481194 3 1 -0.000000633 -0.000033004 0.000656787 4 1 -0.000109824 -0.000076248 -0.000092432 5 6 0.000092178 -0.000008718 0.000408749 6 8 0.000013809 -0.000007224 -0.000083453 7 6 -0.000332814 0.000155665 -0.000582289 8 8 0.000269766 -0.000217478 -0.000024609 9 8 0.000022861 -0.000003231 0.000169252 10 6 -0.000143753 0.000217226 0.000164145 11 6 0.000067213 -0.000124950 -0.000153922 12 6 -0.000022813 -0.000048159 -0.000030801 13 6 0.000147443 0.000121684 0.000098442 14 6 -0.000332164 -0.000252330 0.000163215 15 6 -0.000018210 0.000134645 -0.000155706 16 1 0.000022366 -0.000037026 -0.000137476 17 1 0.000001341 0.000010409 0.000019881 18 1 -0.000022234 -0.000005045 -0.000097507 19 1 0.000011899 0.000015630 0.000082527 20 1 0.000137211 0.000186136 0.000097194 21 1 0.000055447 0.000085169 0.000018045 22 1 0.000026862 0.000000948 -0.000190265 23 1 0.000019654 -0.000138033 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810961 RMS 0.000201971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342432 RMS 0.000095518 Search for a saddle point. Step number 47 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.09330 0.00192 0.00888 0.01096 0.01243 Eigenvalues --- 0.01537 0.01800 0.02022 0.02117 0.02558 Eigenvalues --- 0.02986 0.03296 0.03811 0.03971 0.04422 Eigenvalues --- 0.05601 0.06219 0.06883 0.07818 0.08131 Eigenvalues --- 0.08417 0.09142 0.09571 0.10368 0.10995 Eigenvalues --- 0.11237 0.11415 0.11655 0.11741 0.15309 Eigenvalues --- 0.15651 0.17048 0.17880 0.19268 0.21812 Eigenvalues --- 0.24645 0.26780 0.27774 0.29166 0.32382 Eigenvalues --- 0.33082 0.33645 0.35203 0.35288 0.35895 Eigenvalues --- 0.36722 0.37064 0.37693 0.39221 0.41563 Eigenvalues --- 0.43102 0.44655 0.46870 0.49904 0.52273 Eigenvalues --- 0.62266 0.69818 0.75305 0.84669 1.09269 Eigenvalues --- 1.21141 1.26235 1.728091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17005 -0.00377 0.00603 0.00438 -0.00525 R6 R7 R8 R9 R10 1 0.32007 0.29431 -0.00536 0.01408 0.07662 R11 R12 R13 R14 R15 1 -0.00266 -0.00455 -0.01619 -0.13339 -0.01728 R16 R17 R18 R19 R20 1 -0.00549 0.15109 0.00083 -0.12879 0.00123 R21 R22 R23 R24 R25 1 -0.03445 -0.00443 0.01481 0.02019 0.00566 R26 R27 A1 A2 A3 1 0.00610 -0.00540 0.06653 0.02327 0.01079 A4 A5 A6 A7 A8 1 0.04136 0.04259 0.04628 0.02308 -0.03183 A9 A10 A11 A12 A13 1 0.00878 0.02340 -0.03363 -0.02809 0.01021 A14 A15 A16 A17 A18 1 -0.00333 0.04562 0.00010 -0.01651 0.04055 A19 A20 A21 A22 A23 1 0.03983 0.04383 0.01707 -0.05774 0.05758 A24 A25 A26 A27 A28 1 -0.06107 0.00996 -0.01000 0.03608 0.03114 A29 A30 A31 A32 A33 1 0.04823 0.07753 -0.06038 -0.03870 -0.03465 A34 A35 A36 A37 A38 1 0.00330 0.05601 -0.03877 0.03351 -0.04376 A39 A40 A41 D1 D2 1 -0.00940 -0.00325 0.14398 0.03414 -0.24580 D3 D4 D5 D6 D7 1 0.23262 -0.04732 -0.05684 0.00051 0.14773 D8 D9 D10 D11 D12 1 0.20508 0.07343 0.07920 0.04209 -0.18603 D13 D14 D15 D16 D17 1 -0.18027 -0.21737 0.04938 0.09467 -0.07862 D18 D19 D20 D21 D22 1 -0.07414 -0.09243 -0.08093 -0.05793 -0.04935 D23 D24 D25 D26 D27 1 -0.16697 -0.15174 0.02012 0.03535 0.16435 D28 D29 D30 D31 D32 1 0.11742 0.10942 -0.01533 -0.06226 -0.07026 D33 D34 D35 D36 D37 1 -0.01593 0.02863 -0.03864 0.00593 0.18777 D38 D39 D40 D41 D42 1 0.01955 0.15009 -0.01814 -0.17678 -0.13203 D43 D44 D45 D46 D47 1 -0.12153 -0.01440 0.03034 0.04085 0.00189 D48 D49 D50 D51 D52 1 0.04535 0.07990 -0.10555 -0.06209 -0.02754 D53 D54 D55 D56 D57 1 -0.06765 -0.02419 0.01036 -0.08118 0.00856 D58 1 -0.05103 RFO step: Lambda0=3.209053568D-07 Lambda=-8.32338409D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00479311 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66420 -0.00006 0.00000 0.00017 0.00017 2.66437 R2 2.06527 -0.00009 0.00000 -0.00028 -0.00028 2.06499 R3 2.81263 -0.00008 0.00000 -0.00018 -0.00018 2.81245 R4 2.06467 -0.00012 0.00000 -0.00017 -0.00017 2.06450 R5 2.81166 0.00005 0.00000 0.00018 0.00018 2.81184 R6 4.60197 -0.00028 0.00000 -0.00618 -0.00618 4.59579 R7 4.57473 0.00006 0.00000 0.00401 0.00401 4.57874 R8 2.30635 -0.00001 0.00000 0.00001 0.00001 2.30637 R9 2.66385 -0.00012 0.00000 0.00001 0.00001 2.66387 R10 4.57577 -0.00017 0.00000 0.00435 0.00435 4.58012 R11 2.30617 0.00034 0.00000 0.00002 0.00002 2.30619 R12 2.66413 -0.00007 0.00000 0.00010 0.00010 2.66423 R13 4.55737 0.00024 0.00000 -0.00734 -0.00734 4.55003 R14 2.63482 -0.00009 0.00000 -0.00001 -0.00001 2.63481 R15 2.81558 -0.00002 0.00000 -0.00023 -0.00022 2.81535 R16 2.08297 0.00000 0.00000 -0.00003 -0.00003 2.08294 R17 2.64007 -0.00003 0.00000 -0.00033 -0.00033 2.63973 R18 2.07767 0.00001 0.00000 0.00003 0.00003 2.07770 R19 2.63450 -0.00005 0.00000 0.00003 0.00003 2.63453 R20 2.07766 0.00000 0.00000 0.00004 0.00004 2.07770 R21 2.81456 0.00012 0.00000 0.00017 0.00017 2.81473 R22 2.08291 -0.00001 0.00000 0.00004 0.00004 2.08295 R23 2.87663 0.00001 0.00000 0.00004 0.00004 2.87667 R24 2.12438 0.00005 0.00000 0.00027 0.00027 2.12465 R25 2.12822 0.00001 0.00000 -0.00013 -0.00013 2.12809 R26 2.12812 0.00000 0.00000 -0.00004 -0.00004 2.12808 R27 2.12390 0.00002 0.00000 0.00019 0.00019 2.12410 A1 2.19671 0.00003 0.00000 0.00028 0.00028 2.19699 A2 1.86705 0.00005 0.00000 0.00001 0.00001 1.86706 A3 2.09977 0.00005 0.00000 0.00030 0.00030 2.10007 A4 2.20053 -0.00001 0.00000 -0.00111 -0.00112 2.19942 A5 1.86777 -0.00008 0.00000 -0.00006 -0.00006 1.86771 A6 2.10282 0.00006 0.00000 -0.00015 -0.00015 2.10267 A7 2.35351 0.00002 0.00000 0.00004 0.00004 2.35355 A8 1.90321 0.00001 0.00000 0.00011 0.00011 1.90332 A9 2.02647 -0.00003 0.00000 -0.00015 -0.00015 2.02632 A10 2.35368 0.00009 0.00000 -0.00003 -0.00003 2.35365 A11 1.90315 0.00002 0.00000 -0.00003 -0.00003 1.90312 A12 1.61739 -0.00022 0.00000 -0.00084 -0.00085 1.61654 A13 2.02634 -0.00010 0.00000 0.00005 0.00006 2.02641 A14 1.54508 0.00014 0.00000 0.00739 0.00740 1.55248 A15 1.55065 -0.00007 0.00000 -0.00790 -0.00790 1.54275 A16 1.88349 0.00000 0.00000 -0.00005 -0.00005 1.88343 A17 2.08892 0.00003 0.00000 -0.00034 -0.00034 2.08859 A18 2.10245 0.00001 0.00000 -0.00011 -0.00011 2.10233 A19 2.02172 0.00001 0.00000 0.00033 0.00033 2.02204 A20 2.06138 0.00002 0.00000 0.00002 0.00002 2.06140 A21 2.10789 0.00000 0.00000 -0.00002 -0.00002 2.10788 A22 2.10116 -0.00001 0.00000 0.00005 0.00005 2.10121 A23 2.06128 0.00003 0.00000 0.00015 0.00015 2.06143 A24 2.10139 -0.00002 0.00000 -0.00001 0.00000 2.10138 A25 2.10815 -0.00001 0.00000 -0.00027 -0.00027 2.10788 A26 2.08858 0.00005 0.00000 0.00089 0.00089 2.08947 A27 2.10336 -0.00003 0.00000 -0.00034 -0.00034 2.10301 A28 2.02250 -0.00001 0.00000 -0.00019 -0.00019 2.02232 A29 1.98127 -0.00009 0.00000 -0.00019 -0.00020 1.98108 A30 1.92630 -0.00019 0.00000 -0.00053 -0.00053 1.92577 A31 1.87154 0.00007 0.00000 0.00137 0.00137 1.87292 A32 1.91893 0.00031 0.00000 -0.00047 -0.00047 1.91846 A33 1.90477 -0.00002 0.00000 0.00053 0.00053 1.90530 A34 1.85612 -0.00009 0.00000 -0.00068 -0.00068 1.85544 A35 1.98093 0.00008 0.00000 0.00022 0.00021 1.98114 A36 1.87312 0.00000 0.00000 0.00040 0.00040 1.87352 A37 1.92466 -0.00003 0.00000 -0.00005 -0.00005 1.92461 A38 1.90561 -0.00008 0.00000 -0.00020 -0.00020 1.90542 A39 1.92075 -0.00002 0.00000 -0.00077 -0.00077 1.91998 A40 1.85373 0.00005 0.00000 0.00046 0.00046 1.85419 A41 1.86158 0.00020 0.00000 0.00401 0.00399 1.86557 D1 0.00862 -0.00018 0.00000 -0.00179 -0.00178 0.00684 D2 -2.63681 -0.00013 0.00000 0.00091 0.00091 -2.63590 D3 2.63807 0.00008 0.00000 -0.00053 -0.00053 2.63754 D4 -0.00736 0.00013 0.00000 0.00217 0.00216 -0.00520 D5 -3.12733 -0.00006 0.00000 0.00148 0.00147 -3.12586 D6 0.01367 -0.00007 0.00000 -0.00019 -0.00018 0.01348 D7 -0.46376 0.00017 0.00000 0.00264 0.00264 -0.46112 D8 2.67724 0.00017 0.00000 0.00098 0.00098 2.67822 D9 3.13552 0.00001 0.00000 -0.00441 -0.00441 3.13112 D10 -0.00122 -0.00015 0.00000 -0.00347 -0.00347 -0.00469 D11 -1.56677 0.00000 0.00000 0.00518 0.00518 -1.56159 D12 0.45672 0.00008 0.00000 -0.00156 -0.00156 0.45516 D13 -2.68002 -0.00009 0.00000 -0.00063 -0.00063 -2.68065 D14 2.03760 0.00006 0.00000 0.00803 0.00803 2.04563 D15 -0.01440 -0.00003 0.00000 -0.00199 -0.00200 -0.01640 D16 3.12672 -0.00003 0.00000 -0.00331 -0.00331 3.12342 D17 0.00980 0.00011 0.00000 0.00335 0.00335 0.01314 D18 -3.12797 -0.00002 0.00000 0.00409 0.00409 -3.12388 D19 1.62294 -0.00015 0.00000 -0.00027 -0.00027 1.62266 D20 0.07839 -0.00014 0.00000 -0.00883 -0.00883 0.06956 D21 2.43179 -0.00005 0.00000 -0.00857 -0.00855 2.42324 D22 -1.82421 -0.00016 0.00000 -0.00847 -0.00848 -1.83269 D23 0.60054 -0.00011 0.00000 -0.00045 -0.00045 0.60009 D24 -2.71127 -0.00009 0.00000 -0.00013 -0.00013 -2.71140 D25 -2.95074 0.00004 0.00000 -0.00072 -0.00072 -2.95146 D26 0.02063 0.00007 0.00000 -0.00040 -0.00040 0.02023 D27 -0.57295 0.00011 0.00000 -0.00365 -0.00365 -0.57660 D28 1.53412 0.00006 0.00000 -0.00349 -0.00349 1.53064 D29 -2.73712 0.00011 0.00000 -0.00275 -0.00275 -2.73987 D30 2.96004 -0.00003 0.00000 -0.00330 -0.00330 2.95674 D31 -1.21608 -0.00008 0.00000 -0.00314 -0.00314 -1.21922 D32 0.79586 -0.00004 0.00000 -0.00240 -0.00240 0.79346 D33 -0.00053 -0.00001 0.00000 0.00169 0.00169 0.00116 D34 2.97405 0.00000 0.00000 0.00082 0.00082 2.97487 D35 -2.97258 -0.00004 0.00000 0.00138 0.00138 -2.97120 D36 0.00200 -0.00002 0.00000 0.00051 0.00051 0.00251 D37 -0.60125 0.00011 0.00000 0.00085 0.00086 -0.60039 D38 2.94606 0.00007 0.00000 -0.00012 -0.00012 2.94593 D39 2.70803 0.00009 0.00000 0.00170 0.00170 2.70973 D40 -0.02785 0.00006 0.00000 0.00072 0.00072 -0.02713 D41 0.57710 -0.00011 0.00000 -0.00494 -0.00494 0.57216 D42 2.74040 0.00008 0.00000 -0.00610 -0.00611 2.73429 D43 -1.52805 -0.00008 0.00000 -0.00642 -0.00642 -1.53447 D44 -2.95204 -0.00008 0.00000 -0.00405 -0.00405 -2.95610 D45 -0.78874 0.00011 0.00000 -0.00522 -0.00522 -0.79396 D46 1.22600 -0.00005 0.00000 -0.00554 -0.00554 1.22046 D47 -0.00269 0.00000 0.00000 0.00592 0.00592 0.00323 D48 -2.09135 0.00001 0.00000 0.00541 0.00541 -2.08594 D49 2.16361 0.00000 0.00000 0.00541 0.00541 2.16902 D50 -2.16999 0.00007 0.00000 0.00711 0.00712 -2.16288 D51 2.02453 0.00008 0.00000 0.00661 0.00661 2.03114 D52 -0.00369 0.00007 0.00000 0.00661 0.00661 0.00292 D53 2.08361 0.00001 0.00000 0.00790 0.00790 2.09151 D54 -0.00505 0.00002 0.00000 0.00739 0.00739 0.00234 D55 -2.03328 0.00001 0.00000 0.00739 0.00739 -2.02589 D56 -0.74647 -0.00012 0.00000 0.00663 0.00663 -0.73983 D57 1.45238 -0.00015 0.00000 0.00567 0.00567 1.45805 D58 -2.77087 -0.00006 0.00000 0.00566 0.00566 -2.76521 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.016336 0.001800 NO RMS Displacement 0.004786 0.001200 NO Predicted change in Energy=-4.003735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726667 1.342025 -0.216693 2 6 0 0.681511 1.311500 -0.279840 3 1 0 -1.364378 2.169018 -0.538403 4 1 0 1.325342 2.111467 -0.652753 5 6 0 -1.197908 -0.063909 -0.344276 6 8 0 -2.290864 -0.606522 -0.368434 7 6 0 1.079355 -0.113429 -0.438965 8 8 0 2.141896 -0.702930 -0.552238 9 8 0 -0.080333 -0.914813 -0.463122 10 6 0 -1.274937 1.718799 1.849874 11 6 0 -0.592980 2.934595 1.877997 12 6 0 0.802250 2.908215 1.815323 13 6 0 1.432492 1.667822 1.726839 14 6 0 0.847465 0.490692 2.427333 15 6 0 -0.672841 0.520411 2.498652 16 1 0 -2.368873 1.694779 1.716924 17 1 0 -1.135931 3.886343 1.787338 18 1 0 1.370680 3.839139 1.677119 19 1 0 2.507267 1.602060 1.491284 20 1 0 1.189537 -0.463380 1.940689 21 1 0 -0.992364 0.527096 3.578481 22 1 0 -1.097262 -0.419272 2.051112 23 1 0 1.266484 0.480452 3.472560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409924 0.000000 3 H 1.092744 2.233350 0.000000 4 H 2.234487 1.092488 2.692765 0.000000 5 C 1.488286 2.329832 2.247524 3.345775 0.000000 6 O 2.503312 3.538597 2.931022 4.532686 1.220477 7 C 2.330122 1.487960 3.345338 2.248639 2.279769 8 O 3.538798 2.502970 4.532355 2.932183 3.406742 9 O 2.360464 2.360184 3.341325 3.342193 1.409658 10 C 2.171004 2.920490 2.431988 3.630259 2.828122 11 C 2.634745 2.985803 2.649557 3.280578 3.780934 12 C 2.986575 2.637002 3.283400 2.645719 4.183063 13 C 2.923257 2.172026 3.633869 2.422965 3.769273 14 C 3.192732 2.833734 4.062588 3.513148 3.488976 15 C 2.837437 3.190628 3.524178 4.056544 2.949469 16 H 2.561279 3.665897 2.514042 4.408652 2.951726 17 H 3.264536 3.769102 2.900080 3.893853 4.489110 18 H 3.771071 3.270107 3.895945 2.900898 5.090920 19 H 3.666488 2.560212 4.408027 2.500667 4.457920 20 H 3.403766 2.887739 4.426952 3.657079 3.328744 21 H 3.890765 4.278292 4.447812 5.077926 3.972349 22 H 2.895246 3.404841 3.670993 4.425442 2.423695 23 H 4.280835 3.887588 5.085323 4.436427 4.575783 6 7 8 9 10 6 O 0.000000 7 C 3.406830 0.000000 8 O 4.437616 1.220383 0.000000 9 O 2.233932 1.409850 2.234086 0.000000 10 C 3.370477 3.760125 4.828009 3.703099 0.000000 11 C 4.524242 4.177974 5.159184 4.534488 1.394279 12 C 5.166190 3.780070 4.521102 4.537158 2.393870 13 C 4.840061 2.826352 3.364210 3.708716 2.710703 14 C 4.343881 2.938435 3.460943 3.345293 2.519186 15 C 3.479678 3.478727 4.327498 3.344106 1.489821 16 H 3.106572 4.450589 5.589735 4.098778 1.102246 17 H 5.115375 5.085479 6.105669 5.406474 2.172897 18 H 6.111882 4.492825 5.118125 5.411667 3.394846 19 H 5.599860 2.950880 3.102008 4.104878 3.800958 20 H 4.179202 2.407770 2.679376 2.755843 3.292991 21 H 4.306894 4.565322 5.329108 4.386965 2.118510 22 H 2.704432 3.321399 4.165338 2.757006 2.154858 23 H 5.346912 3.960775 4.285526 4.387513 3.259668 11 12 13 14 15 11 C 0.000000 12 C 1.396887 0.000000 13 C 2.393763 1.394133 0.000000 14 C 2.889518 2.494196 1.489491 0.000000 15 C 2.493967 2.888674 2.518864 1.522269 0.000000 16 H 2.171838 3.396782 3.801474 3.507041 2.206073 17 H 1.099472 2.171189 3.394450 3.984206 3.471299 18 H 2.171294 1.099470 2.172766 3.471120 3.983071 19 H 3.396576 2.172124 1.102248 2.205962 3.506828 20 H 3.837647 3.396080 2.155640 1.124318 2.178904 21 H 2.974424 3.463970 3.257263 2.170585 1.126130 22 H 3.395982 3.838738 3.295569 2.179804 1.124024 23 H 3.467428 2.975900 2.117770 1.126135 2.170501 16 17 18 19 20 16 H 0.000000 17 H 2.515563 0.000000 18 H 4.310930 2.509477 0.000000 19 H 4.882238 4.310277 2.516126 0.000000 20 H 4.167733 4.934715 4.314390 2.490867 0.000000 21 H 2.593001 3.809638 4.490967 4.214185 2.902430 22 H 2.489555 4.313861 4.936059 4.170350 2.289889 23 H 4.215764 4.495738 3.809888 2.592875 1.800935 21 22 23 21 H 0.000000 22 H 1.799853 0.000000 23 H 2.261811 2.901260 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 0.295787 -0.708805 -1.099174 2 6 0 0.290025 0.701099 -1.103904 3 1 0 -0.055089 -1.353381 -1.908802 4 1 0 -0.070922 1.339332 -1.913784 5 6 0 1.431418 -1.135783 -0.237183 6 8 0 1.898601 -2.211529 0.100567 7 6 0 1.417140 1.143940 -0.239307 8 8 0 1.870473 2.225997 0.096816 9 8 0 2.076299 0.008521 0.274512 10 6 0 -1.362201 -1.359730 0.142047 11 6 0 -2.301981 -0.712719 -0.659331 12 6 0 -2.310433 0.684122 -0.666739 13 6 0 -1.377790 1.350883 0.126491 14 6 0 -0.968594 0.766743 1.434131 15 6 0 -0.962161 -0.755482 1.443744 16 1 0 -1.198660 -2.445507 0.045659 17 1 0 -2.906335 -1.276452 -1.384452 18 1 0 -2.923281 1.232940 -1.396157 19 1 0 -1.223306 2.436574 0.015311 20 1 0 0.041788 1.155992 1.736957 21 1 0 -1.688211 -1.123478 2.221947 22 1 0 0.049748 -1.133818 1.754118 23 1 0 -1.695984 1.138285 2.209399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197747 0.8812767 0.6757734 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 424.7507417041 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= 12.519747 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390054 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276604 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.411549 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.373505 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.642D-03 DiagD=F ESCF= -1.373862 Diff=-0.356D-03 RMSDP= 0.114D-03. It= 7 PL= 0.533D-04 DiagD=F ESCF= -1.374070 Diff=-0.208D-03 RMSDP= 0.148D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -1.373978 Diff= 0.918D-04 RMSDP= 0.106D-04. It= 9 PL= 0.176D-04 DiagD=F ESCF= -1.373980 Diff=-0.178D-05 RMSDP= 0.156D-04. It= 10 PL= 0.833D-05 DiagD=F ESCF= -1.373982 Diff=-0.276D-05 RMSDP= 0.405D-05. It= 11 PL= 0.751D-05 DiagD=F ESCF= -1.373982 Diff= 0.841D-06 RMSDP= 0.307D-05. 3-point extrapolation. It= 12 PL= 0.548D-05 DiagD=F ESCF= -1.373982 Diff=-0.147D-06 RMSDP= 0.872D-05. It= 13 PL= 0.227D-04 DiagD=F ESCF= -1.373982 Diff=-0.529D-07 RMSDP= 0.347D-05. It= 14 PL= 0.572D-05 DiagD=F ESCF= -1.373982 Diff= 0.108D-06 RMSDP= 0.263D-05. It= 15 PL= 0.452D-05 DiagD=F ESCF= -1.373982 Diff=-0.108D-06 RMSDP= 0.873D-05. It= 16 PL= 0.770D-06 DiagD=F ESCF= -1.373983 Diff=-0.669D-06 RMSDP= 0.124D-06. It= 17 PL= 0.407D-06 DiagD=F ESCF= -1.373982 Diff= 0.522D-06 RMSDP= 0.908D-07. Energy= -0.050493896989 NIter= 18. Dipole moment= -2.071670 -0.010384 -0.701532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064806 -0.000101015 -0.000518432 2 6 0.000048288 0.000013448 0.000316885 3 1 -0.000041761 0.000015059 0.000490137 4 1 0.000000278 -0.000025783 -0.000045145 5 6 0.000054268 -0.000039742 0.000345349 6 8 0.000013170 -0.000003516 -0.000010672 7 6 -0.000353015 0.000144723 -0.000590477 8 8 0.000220991 -0.000192988 0.000041456 9 8 0.000084727 0.000050612 0.000103310 10 6 -0.000172635 0.000134558 0.000119943 11 6 -0.000007214 -0.000011765 -0.000082120 12 6 0.000024595 0.000027541 -0.000022754 13 6 0.000159350 -0.000001242 0.000018795 14 6 -0.000307703 -0.000250924 0.000055518 15 6 0.000037512 -0.000051781 -0.000147336 16 1 0.000017761 -0.000052562 -0.000117717 17 1 0.000003892 0.000005780 0.000035682 18 1 -0.000016751 0.000000742 -0.000068394 19 1 0.000017323 0.000006078 0.000077185 20 1 0.000147961 0.000210927 0.000153843 21 1 0.000012411 0.000093208 0.000003452 22 1 -0.000007592 0.000057393 -0.000153142 23 1 -0.000000662 -0.000028748 -0.000005366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590477 RMS 0.000161380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000281781 RMS 0.000073526 Search for a saddle point. Step number 48 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.09446 0.00226 0.00884 0.01048 0.01279 Eigenvalues --- 0.01533 0.01706 0.02020 0.02117 0.02560 Eigenvalues --- 0.02963 0.03227 0.03806 0.03937 0.04413 Eigenvalues --- 0.05569 0.06216 0.06893 0.07810 0.08114 Eigenvalues --- 0.08378 0.09019 0.09569 0.10366 0.10997 Eigenvalues --- 0.11232 0.11412 0.11657 0.11693 0.15282 Eigenvalues --- 0.15632 0.16992 0.17838 0.19066 0.21807 Eigenvalues --- 0.24559 0.26526 0.27514 0.29142 0.32377 Eigenvalues --- 0.33077 0.33645 0.35197 0.35282 0.35894 Eigenvalues --- 0.36722 0.37065 0.37687 0.39223 0.41545 Eigenvalues --- 0.43109 0.44658 0.46858 0.49916 0.52289 Eigenvalues --- 0.62292 0.69826 0.75312 0.84687 1.09296 Eigenvalues --- 1.21114 1.26021 1.726511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17000 -0.00461 0.00582 0.00356 -0.00487 R6 R7 R8 R9 R10 1 0.31716 0.30310 -0.00533 0.01378 0.07585 R11 R12 R13 R14 R15 1 -0.00296 -0.00427 -0.02447 -0.13382 -0.01755 R16 R17 R18 R19 R20 1 -0.00546 0.15085 0.00088 -0.12938 0.00125 R21 R22 R23 R24 R25 1 -0.03420 -0.00436 0.01506 0.02026 0.00536 R26 R27 A1 A2 A3 1 0.00608 -0.00455 0.06608 0.02345 0.01138 A4 A5 A6 A7 A8 1 0.03927 0.04237 0.04629 0.02297 -0.03160 A9 A10 A11 A12 A13 1 0.00872 0.02311 -0.03347 -0.02998 0.01032 A14 A15 A16 A17 A18 1 0.00525 0.03817 -0.00002 -0.01539 0.03958 A19 A20 A21 A22 A23 1 0.03986 0.04400 0.01694 -0.05771 0.05751 A24 A25 A26 A27 A28 1 -0.06081 0.00984 -0.00816 0.03567 0.03075 A29 A30 A31 A32 A33 1 0.04772 0.07525 -0.05864 -0.03892 -0.03361 A34 A35 A36 A37 A38 1 0.00375 0.05621 -0.03785 0.03363 -0.04335 A39 A40 A41 D1 D2 1 -0.00995 -0.00436 0.14932 0.02897 -0.24451 D3 D4 D5 D6 D7 1 0.22887 -0.04462 -0.05340 0.00257 0.15209 D8 D9 D10 D11 D12 1 0.20806 0.06485 0.07263 0.04392 -0.18804 D13 D14 D15 D16 D17 1 -0.18027 -0.20897 0.04320 0.08742 -0.07087 D18 D19 D20 D21 D22 1 -0.06482 -0.08896 -0.08592 -0.06312 -0.05430 D23 D24 D25 D26 D27 1 -0.16896 -0.15313 0.01840 0.03424 0.16476 D28 D29 D30 D31 D32 1 0.11912 0.11038 -0.01497 -0.06062 -0.06936 D33 D34 D35 D36 D37 1 -0.01573 0.02908 -0.03901 0.00580 0.19103 D38 D39 D40 D41 D42 1 0.01951 0.15311 -0.01841 -0.18142 -0.13928 D43 D44 D45 D46 D47 1 -0.12836 -0.01591 0.02623 0.03715 0.00498 D48 D49 D50 D51 D52 1 0.04687 0.08278 -0.09881 -0.05692 -0.02101 D53 D54 D55 D56 D57 1 -0.06196 -0.02007 0.01584 -0.07684 0.01031 D58 1 -0.04782 RFO step: Lambda0=1.486330361D-07 Lambda=-3.93638410D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216190 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66437 -0.00003 0.00000 0.00016 0.00016 2.66453 R2 2.06499 0.00000 0.00000 -0.00006 -0.00006 2.06493 R3 2.81245 -0.00002 0.00000 0.00000 0.00000 2.81245 R4 2.06450 -0.00002 0.00000 0.00017 0.00017 2.06468 R5 2.81184 -0.00005 0.00000 0.00004 0.00004 2.81187 R6 4.59579 -0.00024 0.00000 -0.00592 -0.00592 4.58987 R7 4.57874 0.00003 0.00000 0.00252 0.00252 4.58126 R8 2.30637 -0.00001 0.00000 0.00000 0.00000 2.30636 R9 2.66387 -0.00006 0.00000 0.00003 0.00003 2.66390 R10 4.58012 -0.00018 0.00000 0.00136 0.00136 4.58148 R11 2.30619 0.00028 0.00000 0.00006 0.00006 2.30625 R12 2.66423 -0.00013 0.00000 -0.00017 -0.00017 2.66406 R13 4.55003 0.00023 0.00000 -0.00227 -0.00227 4.54776 R14 2.63481 0.00002 0.00000 0.00008 0.00008 2.63489 R15 2.81535 -0.00001 0.00000 0.00001 0.00001 2.81537 R16 2.08294 0.00000 0.00000 -0.00004 -0.00004 2.08291 R17 2.63973 0.00007 0.00000 0.00002 0.00002 2.63975 R18 2.07770 0.00000 0.00000 -0.00002 -0.00002 2.07768 R19 2.63453 0.00006 0.00000 0.00022 0.00022 2.63475 R20 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R21 2.81473 0.00007 0.00000 0.00012 0.00012 2.81485 R22 2.08295 0.00000 0.00000 -0.00002 -0.00002 2.08293 R23 2.87667 0.00003 0.00000 -0.00011 -0.00011 2.87657 R24 2.12465 -0.00001 0.00000 0.00000 0.00000 2.12466 R25 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12805 R26 2.12808 0.00000 0.00000 0.00004 0.00004 2.12811 R27 2.12410 -0.00004 0.00000 -0.00027 -0.00027 2.12383 A1 2.19699 0.00005 0.00000 0.00094 0.00094 2.19792 A2 1.86706 0.00000 0.00000 0.00012 0.00012 1.86718 A3 2.10007 0.00005 0.00000 0.00018 0.00017 2.10024 A4 2.19942 0.00004 0.00000 -0.00085 -0.00085 2.19857 A5 1.86771 -0.00004 0.00000 -0.00022 -0.00022 1.86749 A6 2.10267 0.00000 0.00000 -0.00002 -0.00002 2.10265 A7 2.35355 0.00001 0.00000 0.00009 0.00009 2.35364 A8 1.90332 0.00000 0.00000 -0.00008 -0.00008 1.90324 A9 2.02632 -0.00001 0.00000 -0.00001 -0.00001 2.02630 A10 2.35365 0.00001 0.00000 -0.00001 -0.00001 2.35364 A11 1.90312 0.00005 0.00000 0.00016 0.00016 1.90328 A12 1.61654 -0.00020 0.00000 -0.00058 -0.00058 1.61596 A13 2.02641 -0.00006 0.00000 -0.00015 -0.00015 2.02626 A14 1.55248 0.00013 0.00000 0.00260 0.00260 1.55508 A15 1.54275 -0.00011 0.00000 -0.00357 -0.00357 1.53919 A16 1.88343 -0.00001 0.00000 0.00001 0.00001 1.88344 A17 2.08859 -0.00001 0.00000 -0.00033 -0.00033 2.08826 A18 2.10233 0.00004 0.00000 0.00027 0.00027 2.10260 A19 2.02204 0.00000 0.00000 -0.00001 -0.00001 2.02203 A20 2.06140 0.00001 0.00000 -0.00003 -0.00003 2.06137 A21 2.10788 0.00000 0.00000 0.00003 0.00003 2.10790 A22 2.10121 0.00000 0.00000 0.00007 0.00007 2.10128 A23 2.06143 0.00003 0.00000 0.00019 0.00019 2.06162 A24 2.10138 -0.00002 0.00000 -0.00004 -0.00004 2.10134 A25 2.10788 -0.00001 0.00000 -0.00016 -0.00016 2.10772 A26 2.08947 -0.00001 0.00000 0.00004 0.00004 2.08952 A27 2.10301 0.00001 0.00000 -0.00015 -0.00015 2.10286 A28 2.02232 0.00001 0.00000 -0.00007 -0.00007 2.02224 A29 1.98108 -0.00002 0.00000 0.00018 0.00018 1.98126 A30 1.92577 -0.00011 0.00000 -0.00018 -0.00018 1.92559 A31 1.87292 0.00002 0.00000 -0.00001 -0.00001 1.87291 A32 1.91846 0.00017 0.00000 0.00003 0.00003 1.91849 A33 1.90530 -0.00004 0.00000 -0.00005 -0.00005 1.90525 A34 1.85544 -0.00003 0.00000 0.00003 0.00003 1.85547 A35 1.98114 0.00007 0.00000 0.00005 0.00004 1.98118 A36 1.87352 -0.00006 0.00000 -0.00072 -0.00072 1.87280 A37 1.92461 -0.00003 0.00000 0.00004 0.00004 1.92465 A38 1.90542 -0.00003 0.00000 0.00020 0.00020 1.90562 A39 1.91998 0.00000 0.00000 -0.00001 -0.00001 1.91996 A40 1.85419 0.00003 0.00000 0.00047 0.00047 1.85466 A41 1.86557 0.00016 0.00000 0.00124 0.00124 1.86681 D1 0.00684 -0.00012 0.00000 -0.00329 -0.00329 0.00355 D2 -2.63590 -0.00010 0.00000 -0.00112 -0.00112 -2.63702 D3 2.63754 0.00009 0.00000 -0.00086 -0.00086 2.63668 D4 -0.00520 0.00010 0.00000 0.00131 0.00131 -0.00388 D5 -3.12586 -0.00008 0.00000 0.00029 0.00029 -3.12557 D6 0.01348 -0.00006 0.00000 -0.00043 -0.00043 0.01305 D7 -0.46112 0.00011 0.00000 0.00283 0.00283 -0.45830 D8 2.67822 0.00014 0.00000 0.00210 0.00210 2.68033 D9 3.13112 0.00008 0.00000 -0.00092 -0.00091 3.13020 D10 -0.00469 -0.00011 0.00000 -0.00179 -0.00179 -0.00648 D11 -1.56159 0.00007 0.00000 0.00218 0.00218 -1.55941 D12 0.45516 0.00007 0.00000 0.00139 0.00139 0.45655 D13 -2.68065 -0.00012 0.00000 0.00052 0.00052 -2.68013 D14 2.04563 0.00006 0.00000 0.00449 0.00449 2.05013 D15 -0.01640 -0.00001 0.00000 -0.00069 -0.00069 -0.01709 D16 3.12342 0.00001 0.00000 -0.00126 -0.00126 3.12216 D17 0.01314 0.00008 0.00000 0.00151 0.00151 0.01466 D18 -3.12388 -0.00007 0.00000 0.00082 0.00082 -3.12306 D19 1.62266 -0.00017 0.00000 -0.00033 -0.00033 1.62233 D20 0.06956 0.00006 0.00000 -0.00352 -0.00352 0.06604 D21 2.42324 0.00007 0.00000 -0.00342 -0.00342 2.41982 D22 -1.83269 0.00001 0.00000 -0.00355 -0.00356 -1.83625 D23 0.60009 -0.00007 0.00000 0.00033 0.00033 0.60043 D24 -2.71140 -0.00005 0.00000 0.00077 0.00077 -2.71064 D25 -2.95146 0.00003 0.00000 0.00013 0.00013 -2.95133 D26 0.02023 0.00005 0.00000 0.00057 0.00057 0.02080 D27 -0.57660 0.00008 0.00000 -0.00173 -0.00173 -0.57833 D28 1.53064 0.00004 0.00000 -0.00196 -0.00196 1.52868 D29 -2.73987 0.00004 0.00000 -0.00178 -0.00178 -2.74165 D30 2.95674 -0.00003 0.00000 -0.00161 -0.00161 2.95512 D31 -1.21922 -0.00006 0.00000 -0.00183 -0.00183 -1.22105 D32 0.79346 -0.00007 0.00000 -0.00166 -0.00166 0.79180 D33 0.00116 -0.00002 0.00000 0.00023 0.00023 0.00139 D34 2.97487 0.00001 0.00000 0.00014 0.00014 2.97502 D35 -2.97120 -0.00004 0.00000 -0.00020 -0.00020 -2.97140 D36 0.00251 -0.00002 0.00000 -0.00029 -0.00029 0.00222 D37 -0.60039 0.00008 0.00000 0.00061 0.00061 -0.59978 D38 2.94593 0.00008 0.00000 0.00114 0.00114 2.94708 D39 2.70973 0.00006 0.00000 0.00069 0.00069 2.71042 D40 -0.02713 0.00005 0.00000 0.00122 0.00122 -0.02591 D41 0.57216 -0.00007 0.00000 -0.00199 -0.00199 0.57017 D42 2.73429 0.00005 0.00000 -0.00196 -0.00196 2.73233 D43 -1.53447 -0.00003 0.00000 -0.00203 -0.00203 -1.53650 D44 -2.95610 -0.00006 0.00000 -0.00252 -0.00252 -2.95861 D45 -0.79396 0.00006 0.00000 -0.00249 -0.00249 -0.79645 D46 1.22046 -0.00002 0.00000 -0.00255 -0.00255 1.21791 D47 0.00323 -0.00002 0.00000 0.00235 0.00235 0.00558 D48 -2.08594 0.00003 0.00000 0.00310 0.00310 -2.08284 D49 2.16902 0.00001 0.00000 0.00242 0.00242 2.17144 D50 -2.16288 0.00001 0.00000 0.00243 0.00243 -2.16044 D51 2.03114 0.00006 0.00000 0.00318 0.00318 2.03433 D52 0.00292 0.00004 0.00000 0.00250 0.00250 0.00542 D53 2.09151 -0.00003 0.00000 0.00242 0.00242 2.09392 D54 0.00234 0.00002 0.00000 0.00317 0.00317 0.00550 D55 -2.02589 0.00000 0.00000 0.00249 0.00249 -2.02340 D56 -0.73983 -0.00005 0.00000 0.00250 0.00250 -0.73734 D57 1.45805 -0.00003 0.00000 0.00262 0.00262 1.46066 D58 -2.76521 0.00000 0.00000 0.00259 0.00259 -2.76263 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.006798 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-1.893619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726785 1.340824 -0.216253 2 6 0 0.681517 1.312283 -0.279492 3 1 0 -1.366397 2.167112 -0.535885 4 1 0 1.323450 2.113353 -0.653577 5 6 0 -1.196198 -0.065759 -0.343406 6 8 0 -2.288402 -0.609878 -0.367584 7 6 0 1.080994 -0.112042 -0.440114 8 8 0 2.144196 -0.700134 -0.554850 9 8 0 -0.077459 -0.915100 -0.462678 10 6 0 -1.275362 1.719951 1.849717 11 6 0 -0.592404 2.935238 1.877757 12 6 0 0.802822 2.907680 1.815268 13 6 0 1.432313 1.666777 1.726749 14 6 0 0.846006 0.489709 2.426407 15 6 0 -0.674129 0.521532 2.499251 16 1 0 -2.369260 1.696495 1.716518 17 1 0 -1.134585 3.887433 1.787301 18 1 0 1.372020 3.838152 1.677135 19 1 0 2.507309 1.600541 1.492394 20 1 0 1.186252 -0.464230 1.938218 21 1 0 -0.992737 0.530694 3.579353 22 1 0 -1.100189 -0.418024 2.053357 23 1 0 1.265971 0.477553 3.471215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 H 1.092713 2.233925 0.000000 4 H 2.234171 1.092580 2.692958 0.000000 5 C 1.488285 2.330000 2.247605 3.345648 0.000000 6 O 2.503355 3.538769 2.930886 4.532467 1.220475 7 C 2.330022 1.487980 3.345660 2.248719 2.279715 8 O 3.538741 2.503013 4.532739 2.932419 3.406666 9 O 2.360411 2.360262 3.341669 3.342232 1.409675 10 C 2.170923 2.920463 2.428855 3.629749 2.829279 11 C 2.635354 2.985059 2.648537 3.279275 3.782078 12 C 2.986940 2.635910 3.283576 2.645223 4.182976 13 C 2.922876 2.171259 3.633542 2.424301 3.767797 14 C 3.190881 2.832945 4.059999 3.514325 3.485830 15 C 2.836896 3.191314 3.521253 4.057653 2.949266 16 H 2.561216 3.665913 2.510086 4.407634 2.953794 17 H 3.265846 3.768456 2.900075 3.891939 4.491262 18 H 3.771810 3.268822 3.897276 2.899916 5.091056 19 H 3.666919 2.560506 4.409141 2.503935 4.456757 20 H 3.399952 2.886000 4.422800 3.657890 3.322748 21 H 3.890201 4.278399 4.444397 5.078113 3.973058 22 H 2.895532 3.407437 3.668510 4.428249 2.424414 23 H 4.279455 3.886666 5.083387 4.437686 4.572614 6 7 8 9 10 6 O 0.000000 7 C 3.406748 0.000000 8 O 4.437469 1.220415 0.000000 9 O 2.233936 1.409760 2.233933 0.000000 10 C 3.372059 3.761907 4.830335 3.704813 0.000000 11 C 4.526125 4.178361 5.159698 4.535185 1.394324 12 C 5.166596 3.779265 4.520295 4.536251 2.393895 13 C 4.838710 2.825406 3.363740 3.706628 2.710988 14 C 4.340506 2.938412 3.462502 3.342617 2.519181 15 C 3.479182 3.481629 4.331623 3.345587 1.489827 16 H 3.109562 4.452653 5.592337 4.101423 1.102227 17 H 5.118655 5.085860 6.105887 5.407795 2.172945 18 H 6.112654 4.491267 5.116059 5.410471 3.394877 19 H 5.598599 2.949899 3.100995 4.102655 3.801387 20 H 4.172667 2.406569 2.681174 2.750373 3.292115 21 H 4.307895 4.568324 5.333565 4.389313 2.117982 22 H 2.703630 3.326948 4.172333 2.761067 2.154784 23 H 5.343450 3.959840 4.285724 4.384040 3.260550 11 12 13 14 15 11 C 0.000000 12 C 1.396896 0.000000 13 C 2.394008 1.394250 0.000000 14 C 2.889750 2.494382 1.489553 0.000000 15 C 2.493775 2.888411 2.519017 1.522213 0.000000 16 H 2.172027 3.396885 3.801703 3.506881 2.206055 17 H 1.099463 2.171231 3.394693 3.984436 3.471049 18 H 2.171282 1.099476 2.172778 3.471336 3.982785 19 H 3.396784 2.172127 1.102237 2.205959 3.507074 20 H 3.837141 3.395866 2.155564 1.124320 2.178876 21 H 2.972798 3.462093 3.256331 2.170701 1.126150 22 H 3.396033 3.839067 3.296457 2.179638 1.123883 23 H 3.468845 2.976942 2.117802 1.126118 2.170400 16 17 18 19 20 16 H 0.000000 17 H 2.515878 0.000000 18 H 4.311082 2.509509 0.000000 19 H 4.882660 4.310480 2.515933 0.000000 20 H 4.166479 4.934170 4.314298 2.491431 0.000000 21 H 2.593079 3.807790 4.488852 4.213109 2.903651 22 H 2.489014 4.313806 4.936435 4.171729 2.289804 23 H 4.216597 4.497279 3.810984 2.591863 1.800942 21 22 23 21 H 0.000000 22 H 1.800076 0.000000 23 H 2.261920 2.900188 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 0.294905 -0.708007 -1.099371 2 6 0 0.290236 0.701991 -1.102888 3 1 0 -0.057989 -1.352425 -1.908204 4 1 0 -0.069571 1.340503 -1.913179 5 6 0 1.429950 -1.136773 -0.237498 6 8 0 1.896345 -2.213180 0.099226 7 6 0 1.418708 1.142914 -0.239046 8 8 0 1.873914 2.224233 0.097037 9 8 0 2.075985 0.006580 0.274915 10 6 0 -1.365408 -1.358670 0.138734 11 6 0 -2.303740 -0.707492 -0.661042 12 6 0 -2.309001 0.689389 -0.664897 13 6 0 -1.374683 1.352287 0.129803 14 6 0 -0.965810 0.763743 1.435639 15 6 0 -0.964639 -0.758456 1.442081 16 1 0 -1.204029 -2.444516 0.039735 17 1 0 -2.909652 -1.268056 -1.387304 18 1 0 -2.920704 1.241422 -1.392857 19 1 0 -1.218784 2.438089 0.021842 20 1 0 0.046329 1.148889 1.737849 21 1 0 -1.693302 -1.125787 2.218181 22 1 0 0.045493 -1.140866 1.752739 23 1 0 -1.690841 1.136124 2.212687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198905 0.8812392 0.6757135 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 424.7534031696 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= 12.518666 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390295 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276714 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411602 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373579 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.373935 Diff=-0.356D-03 RMSDP= 0.114D-03. It= 7 PL= 0.512D-04 DiagD=F ESCF= -1.374143 Diff=-0.208D-03 RMSDP= 0.149D-04. It= 8 PL= 0.228D-04 DiagD=F ESCF= -1.374052 Diff= 0.917D-04 RMSDP= 0.107D-04. It= 9 PL= 0.169D-04 DiagD=F ESCF= -1.374054 Diff=-0.181D-05 RMSDP= 0.158D-04. It= 10 PL= 0.809D-05 DiagD=F ESCF= -1.374056 Diff=-0.282D-05 RMSDP= 0.408D-05. It= 11 PL= 0.738D-05 DiagD=F ESCF= -1.374056 Diff= 0.860D-06 RMSDP= 0.309D-05. 3-point extrapolation. It= 12 PL= 0.539D-05 DiagD=F ESCF= -1.374056 Diff=-0.150D-06 RMSDP= 0.882D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.374056 Diff=-0.535D-07 RMSDP= 0.350D-05. It= 14 PL= 0.561D-05 DiagD=F ESCF= -1.374056 Diff= 0.110D-06 RMSDP= 0.265D-05. It= 15 PL= 0.444D-05 DiagD=F ESCF= -1.374056 Diff=-0.110D-06 RMSDP= 0.881D-05. It= 16 PL= 0.743D-06 DiagD=F ESCF= -1.374056 Diff=-0.681D-06 RMSDP= 0.126D-06. It= 17 PL= 0.392D-06 DiagD=F ESCF= -1.374056 Diff= 0.532D-06 RMSDP= 0.919D-07. Energy= -0.050496611677 NIter= 18. Dipole moment= -2.072866 -0.007882 -0.700830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040580 -0.000069455 -0.000266042 2 6 0.000021391 0.000042458 0.000162861 3 1 0.000012142 0.000004368 0.000316104 4 1 0.000019364 -0.000067008 0.000031750 5 6 0.000085366 0.000013702 0.000281907 6 8 0.000013064 -0.000002247 0.000021099 7 6 -0.000221913 0.000094601 -0.000493839 8 8 0.000193940 -0.000148166 0.000027499 9 8 0.000021657 0.000036578 0.000054310 10 6 -0.000098288 0.000070399 0.000088881 11 6 0.000084409 -0.000009391 -0.000077302 12 6 -0.000049503 0.000027283 -0.000001296 13 6 0.000024550 0.000020699 -0.000053213 14 6 -0.000245783 -0.000217254 0.000091025 15 6 0.000018572 0.000046092 -0.000109767 16 1 0.000012658 -0.000030326 -0.000104061 17 1 0.000006792 0.000006578 0.000022020 18 1 -0.000016999 0.000002079 -0.000050727 19 1 0.000013750 -0.000004701 0.000035371 20 1 0.000148079 0.000198849 0.000170247 21 1 0.000035859 0.000029947 0.000013527 22 1 -0.000040772 -0.000009447 -0.000165639 23 1 0.000002243 -0.000035640 0.000005286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493839 RMS 0.000119177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237769 RMS 0.000060599 Search for a saddle point. Step number 49 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.09542 0.00331 0.00914 0.01027 0.01310 Eigenvalues --- 0.01544 0.01622 0.02049 0.02111 0.02542 Eigenvalues --- 0.02886 0.03146 0.03786 0.03898 0.04407 Eigenvalues --- 0.05538 0.06215 0.06898 0.07782 0.08075 Eigenvalues --- 0.08333 0.08892 0.09567 0.10361 0.10998 Eigenvalues --- 0.11225 0.11405 0.11624 0.11658 0.15190 Eigenvalues --- 0.15618 0.16917 0.17769 0.18839 0.21805 Eigenvalues --- 0.24395 0.26140 0.27356 0.29117 0.32373 Eigenvalues --- 0.33070 0.33645 0.35185 0.35269 0.35892 Eigenvalues --- 0.36722 0.37066 0.37678 0.39219 0.41526 Eigenvalues --- 0.43110 0.44658 0.46826 0.49920 0.52295 Eigenvalues --- 0.62272 0.69828 0.75299 0.84645 1.09260 Eigenvalues --- 1.21072 1.25819 1.724261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17030 -0.00509 0.00602 0.00349 -0.00469 R6 R7 R8 R9 R10 1 0.31511 0.31220 -0.00536 0.01350 0.07303 R11 R12 R13 R14 R15 1 -0.00357 -0.00409 -0.02585 -0.13430 -0.01744 R16 R17 R18 R19 R20 1 -0.00546 0.15153 0.00085 -0.12986 0.00124 R21 R22 R23 R24 R25 1 -0.03451 -0.00438 0.01558 0.02035 0.00518 R26 R27 A1 A2 A3 1 0.00609 -0.00448 0.06689 0.02380 0.01153 A4 A5 A6 A7 A8 1 0.03705 0.04200 0.04651 0.02279 -0.03164 A9 A10 A11 A12 A13 1 0.00897 0.02258 -0.03315 -0.02905 0.01054 A14 A15 A16 A17 A18 1 0.00267 0.03962 -0.00017 -0.01465 0.03954 A19 A20 A21 A22 A23 1 0.03948 0.04385 0.01693 -0.05772 0.05740 A24 A25 A26 A27 A28 1 -0.06064 0.00985 -0.00795 0.03586 0.03091 A29 A30 A31 A32 A33 1 0.04784 0.07500 -0.05871 -0.03978 -0.03354 A34 A35 A36 A37 A38 1 0.00485 0.05577 -0.03833 0.03352 -0.04258 A39 A40 A41 D1 D2 1 -0.00907 -0.00500 0.14860 0.01879 -0.24862 D3 D4 D5 D6 D7 1 0.22260 -0.04482 -0.05282 0.00317 0.15635 D8 D9 D10 D11 D12 1 0.21234 0.06540 0.07241 0.04176 -0.18114 D13 D14 D15 D16 D17 1 -0.17413 -0.20478 0.04246 0.08670 -0.07033 D18 D19 D20 D21 D22 1 -0.06487 -0.08680 -0.08403 -0.06195 -0.05282 D23 D24 D25 D26 D27 1 -0.16814 -0.15342 0.01993 0.03465 0.16667 D28 D29 D30 D31 D32 1 0.12137 0.11153 -0.01377 -0.05907 -0.06891 D33 D34 D35 D36 D37 1 -0.01805 0.02719 -0.04020 0.00505 0.19247 D38 D39 D40 D41 D42 1 0.01954 0.15410 -0.01883 -0.18008 -0.13917 D43 D44 D45 D46 D47 1 -0.12711 -0.01322 0.02769 0.03975 0.00233 D48 D49 D50 D51 D52 1 0.04457 0.08034 -0.10056 -0.05833 -0.02255 D53 D54 D55 D56 D57 1 -0.06459 -0.02235 0.01342 -0.07788 0.00863 D58 1 -0.04926 RFO step: Lambda0=4.756771366D-12 Lambda=-2.46398742D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152246 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000150 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 2.66453 -0.00002 0.00000 0.00006 0.00006 2.66460 R2 2.06493 -0.00001 0.00000 -0.00014 -0.00014 2.06479 R3 2.81245 -0.00004 0.00000 -0.00013 -0.00013 2.81232 R4 2.06468 -0.00004 0.00000 -0.00001 -0.00001 2.06467 R5 2.81187 -0.00003 0.00000 0.00010 0.00010 2.81198 R6 4.58987 -0.00018 0.00000 -0.00499 -0.00499 4.58489 R7 4.58126 -0.00002 0.00000 0.00180 0.00180 4.58307 R8 2.30636 -0.00001 0.00000 0.00002 0.00002 2.30638 R9 2.66390 -0.00001 0.00000 0.00005 0.00005 2.66395 R10 4.58148 -0.00016 0.00000 -0.00044 -0.00044 4.58104 R11 2.30625 0.00024 0.00000 0.00008 0.00008 2.30633 R12 2.66406 -0.00008 0.00000 -0.00011 -0.00011 2.66395 R13 4.54776 0.00022 0.00000 -0.00120 -0.00120 4.54656 R14 2.63489 0.00002 0.00000 0.00004 0.00004 2.63493 R15 2.81537 -0.00002 0.00000 -0.00013 -0.00013 2.81524 R16 2.08291 0.00000 0.00000 -0.00001 -0.00001 2.08290 R17 2.63975 -0.00005 0.00000 -0.00016 -0.00016 2.63959 R18 2.07768 0.00000 0.00000 0.00001 0.00001 2.07769 R19 2.63475 0.00003 0.00000 0.00011 0.00011 2.63486 R20 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 R21 2.81485 0.00005 0.00000 0.00008 0.00008 2.81493 R22 2.08293 0.00001 0.00000 0.00003 0.00003 2.08296 R23 2.87657 0.00002 0.00000 -0.00009 -0.00009 2.87647 R24 2.12466 -0.00004 0.00000 -0.00006 -0.00006 2.12460 R25 2.12805 0.00001 0.00000 0.00003 0.00003 2.12809 R26 2.12811 0.00000 0.00000 0.00005 0.00005 2.12817 R27 2.12383 0.00004 0.00000 0.00004 0.00004 2.12387 A1 2.19792 0.00002 0.00000 0.00059 0.00059 2.19851 A2 1.86718 -0.00003 0.00000 0.00008 0.00008 1.86725 A3 2.10024 0.00007 0.00000 0.00051 0.00050 2.10075 A4 2.19857 0.00006 0.00000 -0.00044 -0.00044 2.19813 A5 1.86749 0.00000 0.00000 -0.00011 -0.00011 1.86738 A6 2.10265 -0.00006 0.00000 -0.00011 -0.00011 2.10254 A7 2.35364 -0.00001 0.00000 0.00006 0.00006 2.35370 A8 1.90324 0.00004 0.00000 -0.00002 -0.00002 1.90322 A9 2.02630 -0.00002 0.00000 -0.00004 -0.00004 2.02626 A10 2.35364 -0.00003 0.00000 -0.00004 -0.00004 2.35360 A11 1.90328 0.00003 0.00000 0.00003 0.00003 1.90331 A12 1.61596 -0.00013 0.00000 -0.00054 -0.00054 1.61542 A13 2.02626 0.00001 0.00000 0.00001 0.00001 2.02627 A14 1.55508 0.00011 0.00000 0.00192 0.00192 1.55701 A15 1.53919 -0.00012 0.00000 -0.00258 -0.00258 1.53661 A16 1.88344 -0.00003 0.00000 0.00001 0.00000 1.88345 A17 2.08826 0.00002 0.00000 -0.00012 -0.00012 2.08813 A18 2.10260 0.00001 0.00000 0.00013 0.00013 2.10273 A19 2.02203 0.00001 0.00000 0.00039 0.00039 2.02242 A20 2.06137 0.00001 0.00000 0.00005 0.00005 2.06142 A21 2.10790 0.00000 0.00000 0.00002 0.00002 2.10792 A22 2.10128 -0.00001 0.00000 -0.00003 -0.00003 2.10125 A23 2.06162 0.00001 0.00000 0.00012 0.00012 2.06174 A24 2.10134 -0.00001 0.00000 -0.00014 -0.00014 2.10120 A25 2.10772 0.00001 0.00000 -0.00004 -0.00004 2.10768 A26 2.08952 0.00002 0.00000 0.00025 0.00025 2.08977 A27 2.10286 0.00000 0.00000 -0.00007 -0.00007 2.10279 A28 2.02224 -0.00001 0.00000 -0.00013 -0.00013 2.02212 A29 1.98126 -0.00004 0.00000 -0.00001 -0.00001 1.98125 A30 1.92559 -0.00007 0.00000 -0.00018 -0.00018 1.92541 A31 1.87291 0.00005 0.00000 0.00033 0.00033 1.87324 A32 1.91849 0.00011 0.00000 0.00037 0.00037 1.91885 A33 1.90525 -0.00002 0.00000 0.00001 0.00001 1.90526 A34 1.85547 -0.00002 0.00000 -0.00056 -0.00056 1.85490 A35 1.98118 0.00003 0.00000 0.00016 0.00016 1.98134 A36 1.87280 0.00000 0.00000 -0.00002 -0.00002 1.87278 A37 1.92465 -0.00002 0.00000 0.00013 0.00013 1.92478 A38 1.90562 -0.00005 0.00000 -0.00045 -0.00045 1.90517 A39 1.91996 0.00002 0.00000 -0.00010 -0.00010 1.91987 A40 1.85466 0.00001 0.00000 0.00027 0.00027 1.85494 A41 1.86681 0.00011 0.00000 0.00086 0.00086 1.86767 D1 0.00355 -0.00007 0.00000 -0.00277 -0.00277 0.00077 D2 -2.63702 -0.00006 0.00000 -0.00143 -0.00143 -2.63845 D3 2.63668 0.00006 0.00000 -0.00032 -0.00032 2.63636 D4 -0.00388 0.00007 0.00000 0.00102 0.00102 -0.00286 D5 -3.12557 -0.00006 0.00000 0.00046 0.00046 -3.12511 D6 0.01305 -0.00005 0.00000 -0.00025 -0.00025 0.01280 D7 -0.45830 0.00004 0.00000 0.00279 0.00279 -0.45551 D8 2.68033 0.00006 0.00000 0.00208 0.00208 2.68240 D9 3.13020 0.00007 0.00000 -0.00074 -0.00074 3.12946 D10 -0.00648 -0.00007 0.00000 -0.00148 -0.00148 -0.00796 D11 -1.55941 0.00010 0.00000 0.00143 0.00143 -1.55798 D12 0.45655 0.00004 0.00000 0.00062 0.00062 0.45718 D13 -2.68013 -0.00011 0.00000 -0.00011 -0.00011 -2.68024 D14 2.05013 0.00006 0.00000 0.00280 0.00280 2.05292 D15 -0.01709 0.00000 0.00000 -0.00068 -0.00068 -0.01777 D16 3.12216 0.00001 0.00000 -0.00124 -0.00124 3.12092 D17 0.01466 0.00004 0.00000 0.00132 0.00132 0.01598 D18 -3.12306 -0.00007 0.00000 0.00074 0.00074 -3.12232 D19 1.62233 -0.00014 0.00000 -0.00014 -0.00014 1.62219 D20 0.06604 0.00014 0.00000 -0.00202 -0.00202 0.06402 D21 2.41982 0.00012 0.00000 -0.00198 -0.00198 2.41784 D22 -1.83625 0.00012 0.00000 -0.00197 -0.00197 -1.83822 D23 0.60043 -0.00005 0.00000 -0.00002 -0.00002 0.60040 D24 -2.71064 -0.00004 0.00000 0.00021 0.00021 -2.71043 D25 -2.95133 0.00003 0.00000 0.00115 0.00115 -2.95017 D26 0.02080 0.00004 0.00000 0.00138 0.00138 0.02218 D27 -0.57833 0.00006 0.00000 -0.00071 -0.00071 -0.57904 D28 1.52868 0.00002 0.00000 -0.00119 -0.00119 1.52749 D29 -2.74165 0.00003 0.00000 -0.00081 -0.00081 -2.74246 D30 2.95512 -0.00002 0.00000 -0.00178 -0.00178 2.95334 D31 -1.22105 -0.00006 0.00000 -0.00226 -0.00226 -1.22331 D32 0.79180 -0.00005 0.00000 -0.00188 -0.00188 0.78993 D33 0.00139 -0.00001 0.00000 -0.00008 -0.00008 0.00131 D34 2.97502 0.00000 0.00000 -0.00050 -0.00050 2.97452 D35 -2.97140 -0.00002 0.00000 -0.00031 -0.00031 -2.97172 D36 0.00222 -0.00001 0.00000 -0.00073 -0.00073 0.00149 D37 -0.59978 0.00005 0.00000 0.00084 0.00084 -0.59894 D38 2.94708 0.00004 0.00000 0.00072 0.00072 2.94780 D39 2.71042 0.00004 0.00000 0.00127 0.00127 2.71169 D40 -0.02591 0.00003 0.00000 0.00115 0.00115 -0.02475 D41 0.57017 -0.00004 0.00000 -0.00154 -0.00154 0.56863 D42 2.73233 0.00002 0.00000 -0.00120 -0.00120 2.73113 D43 -1.53650 -0.00001 0.00000 -0.00178 -0.00178 -1.53828 D44 -2.95861 -0.00002 0.00000 -0.00142 -0.00142 -2.96003 D45 -0.79645 0.00003 0.00000 -0.00108 -0.00108 -0.79753 D46 1.21791 0.00000 0.00000 -0.00166 -0.00166 1.21625 D47 0.00558 -0.00002 0.00000 0.00139 0.00139 0.00697 D48 -2.08284 -0.00001 0.00000 0.00162 0.00162 -2.08121 D49 2.17144 -0.00001 0.00000 0.00161 0.00161 2.17305 D50 -2.16044 0.00002 0.00000 0.00135 0.00135 -2.15909 D51 2.03433 0.00003 0.00000 0.00158 0.00158 2.03591 D52 0.00542 0.00003 0.00000 0.00157 0.00157 0.00699 D53 2.09392 0.00000 0.00000 0.00182 0.00182 2.09574 D54 0.00550 0.00001 0.00000 0.00205 0.00205 0.00755 D55 -2.02340 0.00001 0.00000 0.00204 0.00204 -2.02136 D56 -0.73734 0.00003 0.00000 0.00127 0.00127 -0.73606 D57 1.46066 0.00001 0.00000 0.00140 0.00140 1.46206 D58 -2.76263 0.00003 0.00000 0.00128 0.00128 -2.76135 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004765 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-1.231934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726849 1.339904 -0.215878 2 6 0 0.681506 1.312724 -0.279283 3 1 0 -1.367680 2.165933 -0.533478 4 1 0 1.322208 2.114468 -0.654026 5 6 0 -1.194987 -0.067073 -0.342562 6 8 0 -2.286688 -0.612213 -0.366844 7 6 0 1.082152 -0.111205 -0.441002 8 8 0 2.145851 -0.698247 -0.556930 9 8 0 -0.075470 -0.915399 -0.462070 10 6 0 -1.275734 1.720960 1.849813 11 6 0 -0.591999 2.935839 1.877703 12 6 0 0.803123 2.907461 1.815204 13 6 0 1.432069 1.666204 1.726908 14 6 0 0.844903 0.489051 2.425799 15 6 0 -0.675112 0.522385 2.499471 16 1 0 -2.369509 1.697986 1.715555 17 1 0 -1.133591 3.888387 1.787365 18 1 0 1.372713 3.837614 1.676486 19 1 0 2.507200 1.599536 1.493220 20 1 0 1.184283 -0.464661 1.936636 21 1 0 -0.992626 0.532587 3.579912 22 1 0 -1.102233 -0.417115 2.054419 23 1 0 1.265410 0.475031 3.470384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410044 0.000000 3 H 1.092638 2.234222 0.000000 4 H 2.233956 1.092577 2.693080 0.000000 5 C 1.488216 2.330037 2.247796 3.345505 0.000000 6 O 2.503327 3.538817 2.930944 4.532261 1.220483 7 C 2.329997 1.488034 3.345981 2.248695 2.279693 8 O 3.538755 2.503078 4.533099 2.932437 3.406690 9 O 2.360360 2.360288 3.342082 3.342222 1.409701 10 C 2.171072 2.920701 2.426217 3.629512 2.830210 11 C 2.635958 2.984780 2.647307 3.278489 3.782942 12 C 2.987196 2.635309 3.283072 2.644878 4.182852 13 C 2.922638 2.170966 3.632860 2.425254 3.766746 14 C 3.189484 2.832420 4.057681 3.514985 3.483424 15 C 2.836218 3.191633 3.518477 4.058147 2.948708 16 H 2.560661 3.665584 2.506150 4.406489 2.954790 17 H 3.266984 3.768243 2.899648 3.890774 4.492886 18 H 3.771970 3.267701 3.897206 2.898804 5.090798 19 H 3.667084 2.560701 4.409423 2.505999 4.455768 20 H 3.397381 2.884819 4.419729 3.658205 3.318696 21 H 3.889784 4.278402 4.441674 5.078094 3.973204 22 H 2.895216 3.408847 3.666035 4.429730 2.424180 23 H 4.278508 3.886217 5.081656 4.438664 4.570119 6 7 8 9 10 6 O 0.000000 7 C 3.406699 0.000000 8 O 4.437448 1.220456 0.000000 9 O 2.233937 1.409703 2.233925 0.000000 10 C 3.373320 3.763547 4.832414 3.706187 0.000000 11 C 4.527541 4.178954 5.160412 4.535788 1.394346 12 C 5.166853 3.778977 4.520074 4.535654 2.393873 13 C 4.837782 2.825147 3.363931 3.705262 2.711143 14 C 4.338029 2.938561 3.463931 3.340562 2.519218 15 C 3.478541 3.483646 4.334670 3.346269 1.489760 16 H 3.111312 4.453973 5.594158 4.102980 1.102224 17 H 5.121099 5.086440 6.106364 5.408876 2.172981 18 H 6.112886 4.490139 5.114678 5.409417 3.394781 19 H 5.597592 2.949340 3.100564 4.101005 3.801643 20 H 4.168385 2.405935 2.682731 2.746622 3.291833 21 H 4.308370 4.570222 5.336522 4.390383 2.117930 22 H 2.702501 3.330503 4.177108 2.763195 2.154839 23 H 5.340770 3.959318 4.286143 4.381262 3.261289 11 12 13 14 15 11 C 0.000000 12 C 1.396810 0.000000 13 C 2.394069 1.394306 0.000000 14 C 2.889960 2.494650 1.489597 0.000000 15 C 2.493644 2.888250 2.519005 1.522164 0.000000 16 H 2.172122 3.396815 3.801728 3.506909 2.206251 17 H 1.099468 2.171140 3.394755 3.984660 3.470917 18 H 2.171125 1.099482 2.172807 3.471733 3.982667 19 H 3.396847 2.172147 1.102253 2.205926 3.507122 20 H 3.836933 3.395768 2.155451 1.124289 2.179081 21 H 2.972144 3.461060 3.255435 2.170342 1.126177 22 H 3.396155 3.839324 3.296994 2.179541 1.123906 23 H 3.470184 2.978262 2.118107 1.126136 2.170378 16 17 18 19 20 16 H 0.000000 17 H 2.516050 0.000000 18 H 4.310889 2.509269 0.000000 19 H 4.882768 4.310536 2.515878 0.000000 20 H 4.165977 4.933949 4.314251 2.491513 0.000000 21 H 2.594184 3.807163 4.487880 4.212060 2.904100 22 H 2.488869 4.313890 4.936690 4.172509 2.290042 23 H 4.217545 4.498751 3.812683 2.591473 1.800552 21 22 23 21 H 0.000000 22 H 1.800299 0.000000 23 H 2.261424 2.899417 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 0.294137 -0.707411 -1.099480 2 6 0 0.290548 0.702627 -1.102145 3 1 0 -0.060908 -1.351549 -1.907494 4 1 0 -0.068467 1.341516 -1.912486 5 6 0 1.428612 -1.137656 -0.237714 6 8 0 1.894347 -2.214635 0.098122 7 6 0 1.420159 1.142021 -0.238921 8 8 0 1.876942 2.222778 0.096978 9 8 0 2.075694 0.004869 0.275296 10 6 0 -1.368107 -1.357770 0.136454 11 6 0 -2.305282 -0.703417 -0.662125 12 6 0 -2.307989 0.693389 -0.663544 13 6 0 -1.372505 1.353367 0.132313 14 6 0 -0.963643 0.761671 1.436777 15 6 0 -0.966262 -0.760486 1.440738 16 1 0 -1.207889 -2.443545 0.034867 17 1 0 -2.912441 -1.261581 -1.389202 18 1 0 -2.918411 1.247680 -1.390873 19 1 0 -1.215258 2.439210 0.026577 20 1 0 0.049614 1.144176 1.738483 21 1 0 -1.696369 -1.126796 2.216002 22 1 0 0.042815 -1.145820 1.751293 23 1 0 -1.686560 1.134606 2.215553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199853 0.8811761 0.6756449 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 424.7542924529 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= 12.518396 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390364 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276748 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411637 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373619 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.373977 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.517D-04 DiagD=F ESCF= -1.374188 Diff=-0.211D-03 RMSDP= 0.157D-04. It= 8 PL= 0.236D-04 DiagD=F ESCF= -1.374096 Diff= 0.925D-04 RMSDP= 0.112D-04. It= 9 PL= 0.175D-04 DiagD=F ESCF= -1.374098 Diff=-0.201D-05 RMSDP= 0.169D-04. It= 10 PL= 0.827D-05 DiagD=F ESCF= -1.374101 Diff=-0.323D-05 RMSDP= 0.425D-05. It= 11 PL= 0.761D-05 DiagD=F ESCF= -1.374100 Diff= 0.103D-05 RMSDP= 0.322D-05. 3-point extrapolation. It= 12 PL= 0.555D-05 DiagD=F ESCF= -1.374100 Diff=-0.163D-06 RMSDP= 0.919D-05. It= 13 PL= 0.230D-04 DiagD=F ESCF= -1.374100 Diff=-0.581D-07 RMSDP= 0.365D-05. It= 14 PL= 0.577D-05 DiagD=F ESCF= -1.374100 Diff= 0.119D-06 RMSDP= 0.276D-05. It= 15 PL= 0.457D-05 DiagD=F ESCF= -1.374100 Diff=-0.120D-06 RMSDP= 0.922D-05. It= 16 PL= 0.789D-06 DiagD=F ESCF= -1.374101 Diff=-0.745D-06 RMSDP= 0.137D-06. It= 17 PL= 0.398D-06 DiagD=F ESCF= -1.374100 Diff= 0.583D-06 RMSDP= 0.101D-06. It= 18 PL= 0.168D-06 DiagD=F ESCF= -1.374100 Diff=-0.167D-09 RMSDP= 0.101D-06. It= 19 PL= 0.881D-07 DiagD=F ESCF= -1.374100 Diff=-0.546D-10 RMSDP= 0.452D-07. Energy= -0.050498244891 NIter= 20. Dipole moment= -2.073152 -0.005693 -0.700386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010493 -0.000031033 -0.000134873 2 6 -0.000064863 0.000017147 0.000012879 3 1 0.000018150 0.000003562 0.000162418 4 1 0.000053037 -0.000056133 0.000078087 5 6 0.000067757 0.000013128 0.000209569 6 8 0.000026653 0.000003090 0.000050859 7 6 -0.000118636 0.000062306 -0.000388266 8 8 0.000116944 -0.000097872 0.000018346 9 8 -0.000003405 0.000025591 0.000006374 10 6 -0.000044766 0.000076686 0.000084056 11 6 -0.000039127 -0.000033805 -0.000063419 12 6 0.000055681 -0.000033995 -0.000001283 13 6 -0.000003465 0.000046746 -0.000058550 14 6 -0.000159267 -0.000157005 0.000107882 15 6 0.000011499 -0.000011063 -0.000040842 16 1 0.000014710 -0.000028509 -0.000039921 17 1 0.000001881 0.000001142 0.000007162 18 1 -0.000001989 0.000000168 -0.000022519 19 1 -0.000001163 -0.000002889 0.000014642 20 1 0.000119293 0.000169949 0.000140593 21 1 -0.000004296 0.000014023 -0.000001267 22 1 -0.000049233 0.000010801 -0.000144259 23 1 -0.000005887 0.000007965 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388266 RMS 0.000084509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199489 RMS 0.000054037 Search for a saddle point. Step number 50 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.09593 0.00363 0.00964 0.01010 0.01368 Eigenvalues --- 0.01479 0.01592 0.02046 0.02103 0.02500 Eigenvalues --- 0.02765 0.03089 0.03781 0.03886 0.04401 Eigenvalues --- 0.05500 0.06215 0.06901 0.07714 0.08016 Eigenvalues --- 0.08294 0.08755 0.09573 0.10360 0.11001 Eigenvalues --- 0.11210 0.11383 0.11539 0.11660 0.15029 Eigenvalues --- 0.15605 0.16756 0.17675 0.18653 0.21814 Eigenvalues --- 0.24111 0.25791 0.27276 0.29089 0.32368 Eigenvalues --- 0.33066 0.33646 0.35159 0.35255 0.35888 Eigenvalues --- 0.36722 0.37067 0.37668 0.39202 0.41511 Eigenvalues --- 0.43088 0.44659 0.46807 0.49919 0.52301 Eigenvalues --- 0.62221 0.69831 0.75271 0.84579 1.09159 Eigenvalues --- 1.21012 1.25627 1.722011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17032 -0.00595 0.00614 0.00292 -0.00473 R6 R7 R8 R9 R10 1 0.29754 0.31809 -0.00534 0.01316 0.06973 R11 R12 R13 R14 R15 1 -0.00364 -0.00414 -0.02440 -0.13438 -0.01771 R16 R17 R18 R19 R20 1 -0.00547 0.15139 0.00084 -0.12985 0.00128 R21 R22 R23 R24 R25 1 -0.03435 -0.00426 0.01572 0.02001 0.00534 R26 R27 A1 A2 A3 1 0.00624 -0.00423 0.06928 0.02406 0.01238 A4 A5 A6 A7 A8 1 0.03546 0.04154 0.04687 0.02255 -0.03164 A9 A10 A11 A12 A13 1 0.00924 0.02211 -0.03270 -0.02972 0.01058 A14 A15 A16 A17 A18 1 0.00807 0.03124 -0.00036 -0.01462 0.03981 A19 A20 A21 A22 A23 1 0.03989 0.04353 0.01714 -0.05774 0.05765 A24 A25 A26 A27 A28 1 -0.06092 0.00969 -0.00682 0.03559 0.03037 A29 A30 A31 A32 A33 1 0.04732 0.07581 -0.05807 -0.03874 -0.03373 A34 A35 A36 A37 A38 1 0.00291 0.05611 -0.03879 0.03333 -0.04344 A39 A40 A41 D1 D2 1 -0.00853 -0.00441 0.14811 0.00938 -0.25395 D3 D4 D5 D6 D7 1 0.22152 -0.04182 -0.04994 0.00304 0.16744 D8 D9 D10 D11 D12 1 0.22042 0.06257 0.06751 0.04590 -0.17955 D13 D14 D15 D16 D17 1 -0.17461 -0.19622 0.03952 0.08139 -0.06558 D18 D19 D20 D21 D22 1 -0.06173 -0.08555 -0.09095 -0.06916 -0.05994 D23 D24 D25 D26 D27 1 -0.16732 -0.15344 0.02336 0.03724 0.16481 D28 D29 D30 D31 D32 1 0.11831 0.10882 -0.01812 -0.06461 -0.07411 D33 D34 D35 D36 D37 1 -0.01944 0.02449 -0.04077 0.00316 0.19519 D38 D39 D40 D41 D42 1 0.02139 0.15817 -0.01563 -0.18376 -0.14123 D43 D44 D45 D46 D47 1 -0.13067 -0.01604 0.02649 0.03705 0.00546 D48 D49 D50 D51 D52 1 0.04867 0.08390 -0.09895 -0.05574 -0.02051 D53 D54 D55 D56 D57 1 -0.06112 -0.01791 0.01732 -0.07412 0.01308 D58 1 -0.04555 RFO step: Lambda0=2.918824586D-08 Lambda=-1.21945434D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041852 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 -0.00008 0.00000 0.00000 0.00000 2.66460 R2 2.06479 -0.00002 0.00000 -0.00009 -0.00009 2.06470 R3 2.81232 -0.00003 0.00000 -0.00008 -0.00008 2.81224 R4 2.06467 -0.00003 0.00000 0.00002 0.00002 2.06469 R5 2.81198 -0.00005 0.00000 0.00008 0.00008 2.81205 R6 4.58489 -0.00009 0.00000 -0.00299 -0.00299 4.58190 R7 4.58307 -0.00002 0.00000 0.00047 0.00047 4.58354 R8 2.30638 -0.00003 0.00000 0.00000 0.00000 2.30638 R9 2.66395 -0.00001 0.00000 -0.00001 -0.00001 2.66394 R10 4.58104 -0.00012 0.00000 -0.00187 -0.00187 4.57916 R11 2.30633 0.00015 0.00000 0.00002 0.00002 2.30635 R12 2.66395 -0.00006 0.00000 -0.00004 -0.00004 2.66391 R13 4.54656 0.00020 0.00000 0.00081 0.00081 4.54737 R14 2.63493 -0.00003 0.00000 0.00000 0.00000 2.63493 R15 2.81524 -0.00003 0.00000 -0.00001 -0.00001 2.81523 R16 2.08290 -0.00001 0.00000 -0.00002 -0.00002 2.08288 R17 2.63959 0.00005 0.00000 0.00005 0.00005 2.63964 R18 2.07769 0.00000 0.00000 -0.00001 -0.00001 2.07769 R19 2.63486 -0.00003 0.00000 0.00002 0.00002 2.63488 R20 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R21 2.81493 0.00003 0.00000 0.00009 0.00009 2.81502 R22 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R23 2.87647 0.00005 0.00000 -0.00002 -0.00002 2.87645 R24 2.12460 -0.00003 0.00000 -0.00011 -0.00011 2.12449 R25 2.12809 0.00000 0.00000 0.00000 0.00000 2.12809 R26 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 R27 2.12387 0.00003 0.00000 -0.00003 -0.00003 2.12385 A1 2.19851 0.00002 0.00000 0.00047 0.00047 2.19898 A2 1.86725 -0.00003 0.00000 0.00010 0.00010 1.86736 A3 2.10075 0.00006 0.00000 0.00030 0.00030 2.10104 A4 2.19813 0.00007 0.00000 -0.00009 -0.00009 2.19804 A5 1.86738 0.00002 0.00000 -0.00012 -0.00012 1.86726 A6 2.10254 -0.00007 0.00000 -0.00028 -0.00028 2.10226 A7 2.35370 -0.00002 0.00000 0.00003 0.00003 2.35373 A8 1.90322 0.00004 0.00000 -0.00004 -0.00004 1.90318 A9 2.02626 -0.00002 0.00000 0.00001 0.00001 2.02627 A10 2.35360 -0.00005 0.00000 0.00001 0.00001 2.35360 A11 1.90331 0.00003 0.00000 0.00004 0.00004 1.90335 A12 1.61542 -0.00011 0.00000 -0.00036 -0.00036 1.61506 A13 2.02627 0.00002 0.00000 -0.00004 -0.00004 2.02623 A14 1.55701 0.00011 0.00000 0.00034 0.00034 1.55734 A15 1.53661 -0.00011 0.00000 -0.00054 -0.00054 1.53607 A16 1.88345 -0.00005 0.00000 0.00000 0.00000 1.88345 A17 2.08813 0.00002 0.00000 0.00007 0.00007 2.08821 A18 2.10273 0.00002 0.00000 0.00016 0.00016 2.10289 A19 2.02242 -0.00002 0.00000 -0.00010 -0.00010 2.02232 A20 2.06142 0.00000 0.00000 -0.00003 -0.00003 2.06138 A21 2.10792 0.00000 0.00000 0.00002 0.00002 2.10795 A22 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A23 2.06174 0.00001 0.00000 0.00002 0.00002 2.06176 A24 2.10120 0.00000 0.00000 -0.00001 -0.00001 2.10120 A25 2.10768 -0.00001 0.00000 -0.00003 -0.00003 2.10764 A26 2.08977 0.00001 0.00000 -0.00001 -0.00001 2.08976 A27 2.10279 0.00000 0.00000 -0.00005 -0.00005 2.10274 A28 2.02212 0.00000 0.00000 -0.00006 -0.00006 2.02205 A29 1.98125 -0.00001 0.00000 -0.00002 -0.00002 1.98123 A30 1.92541 -0.00005 0.00000 -0.00028 -0.00028 1.92513 A31 1.87324 0.00003 0.00000 -0.00001 -0.00001 1.87323 A32 1.91885 0.00005 0.00000 0.00033 0.00033 1.91918 A33 1.90526 -0.00003 0.00000 -0.00006 -0.00006 1.90519 A34 1.85490 0.00001 0.00000 0.00004 0.00004 1.85494 A35 1.98134 0.00001 0.00000 0.00002 0.00002 1.98137 A36 1.87278 -0.00001 0.00000 -0.00024 -0.00024 1.87254 A37 1.92478 -0.00003 0.00000 -0.00004 -0.00004 1.92473 A38 1.90517 -0.00001 0.00000 0.00005 0.00005 1.90521 A39 1.91987 0.00004 0.00000 0.00007 0.00007 1.91994 A40 1.85494 0.00000 0.00000 0.00015 0.00015 1.85508 A41 1.86767 0.00010 0.00000 -0.00008 -0.00008 1.86759 D1 0.00077 -0.00002 0.00000 -0.00229 -0.00229 -0.00152 D2 -2.63845 -0.00004 0.00000 -0.00124 -0.00124 -2.63969 D3 2.63636 0.00007 0.00000 -0.00048 -0.00048 2.63588 D4 -0.00286 0.00005 0.00000 0.00057 0.00057 -0.00229 D5 -3.12511 -0.00007 0.00000 0.00029 0.00029 -3.12482 D6 0.01280 -0.00004 0.00000 -0.00009 -0.00009 0.01271 D7 -0.45551 0.00001 0.00000 0.00204 0.00204 -0.45347 D8 2.68240 0.00004 0.00000 0.00166 0.00166 2.68406 D9 3.12946 0.00007 0.00000 -0.00029 -0.00029 3.12917 D10 -0.00796 -0.00005 0.00000 -0.00087 -0.00087 -0.00883 D11 -1.55798 0.00011 0.00000 -0.00017 -0.00017 -1.55815 D12 0.45718 0.00001 0.00000 0.00063 0.00063 0.45780 D13 -2.68024 -0.00011 0.00000 0.00005 0.00005 -2.68019 D14 2.05292 0.00004 0.00000 0.00075 0.00075 2.05367 D15 -0.01777 0.00001 0.00000 -0.00045 -0.00045 -0.01822 D16 3.12092 0.00003 0.00000 -0.00076 -0.00076 3.12017 D17 0.01598 0.00002 0.00000 0.00081 0.00081 0.01678 D18 -3.12232 -0.00007 0.00000 0.00035 0.00035 -3.12197 D19 1.62219 -0.00014 0.00000 0.00024 0.00024 1.62243 D20 0.06402 0.00019 0.00000 0.00032 0.00032 0.06434 D21 2.41784 0.00014 0.00000 0.00033 0.00033 2.41817 D22 -1.83822 0.00016 0.00000 0.00029 0.00029 -1.83793 D23 0.60040 -0.00004 0.00000 0.00007 0.00007 0.60048 D24 -2.71043 -0.00002 0.00000 0.00029 0.00029 -2.71014 D25 -2.95017 0.00001 0.00000 0.00043 0.00043 -2.94974 D26 0.02218 0.00002 0.00000 0.00065 0.00065 0.02283 D27 -0.57904 0.00005 0.00000 0.00029 0.00029 -0.57875 D28 1.52749 0.00003 0.00000 0.00019 0.00019 1.52769 D29 -2.74246 0.00001 0.00000 0.00022 0.00022 -2.74224 D30 2.95334 0.00000 0.00000 -0.00011 -0.00011 2.95323 D31 -1.22331 -0.00002 0.00000 -0.00021 -0.00021 -1.22351 D32 0.78993 -0.00004 0.00000 -0.00019 -0.00019 0.78974 D33 0.00131 0.00000 0.00000 -0.00028 -0.00028 0.00103 D34 2.97452 0.00000 0.00000 -0.00044 -0.00044 2.97408 D35 -2.97172 -0.00001 0.00000 -0.00050 -0.00050 -2.97221 D36 0.00149 -0.00001 0.00000 -0.00065 -0.00065 0.00084 D37 -0.59894 0.00003 0.00000 0.00016 0.00016 -0.59877 D38 2.94780 0.00002 0.00000 0.00051 0.00051 2.94831 D39 2.71169 0.00002 0.00000 0.00032 0.00032 2.71201 D40 -0.02475 0.00001 0.00000 0.00066 0.00066 -0.02409 D41 0.56863 -0.00002 0.00000 0.00021 0.00021 0.56883 D42 2.73113 0.00000 0.00000 0.00041 0.00041 2.73153 D43 -1.53828 0.00000 0.00000 0.00030 0.00030 -1.53798 D44 -2.96003 -0.00001 0.00000 -0.00012 -0.00012 -2.96015 D45 -0.79753 0.00001 0.00000 0.00008 0.00008 -0.79745 D46 1.21625 0.00001 0.00000 -0.00003 -0.00003 1.21622 D47 0.00697 -0.00002 0.00000 -0.00041 -0.00041 0.00656 D48 -2.08121 -0.00001 0.00000 -0.00015 -0.00015 -2.08137 D49 2.17305 -0.00003 0.00000 -0.00040 -0.00040 2.17266 D50 -2.15909 0.00002 0.00000 -0.00028 -0.00028 -2.15937 D51 2.03591 0.00003 0.00000 -0.00002 -0.00002 2.03589 D52 0.00699 0.00001 0.00000 -0.00027 -0.00027 0.00672 D53 2.09574 0.00000 0.00000 -0.00047 -0.00047 2.09526 D54 0.00755 0.00001 0.00000 -0.00022 -0.00022 0.00734 D55 -2.02136 -0.00001 0.00000 -0.00046 -0.00046 -2.02183 D56 -0.73606 0.00007 0.00000 -0.00030 -0.00030 -0.73636 D57 1.46206 0.00005 0.00000 -0.00029 -0.00029 1.46177 D58 -2.76135 0.00005 0.00000 -0.00017 -0.00017 -2.76152 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002837 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-5.951176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726779 1.339702 -0.215787 2 6 0 0.681588 1.312769 -0.279081 3 1 0 -1.368048 2.165869 -0.531977 4 1 0 1.322078 2.114454 -0.654346 5 6 0 -1.194780 -0.067301 -0.342219 6 8 0 -2.286429 -0.612539 -0.366717 7 6 0 1.082317 -0.111123 -0.441297 8 8 0 2.146041 -0.698064 -0.557614 9 8 0 -0.075162 -0.915503 -0.461605 10 6 0 -1.275767 1.721172 1.849745 11 6 0 -0.591905 2.935976 1.877730 12 6 0 0.803231 2.907420 1.815037 13 6 0 1.432041 1.666074 1.726815 14 6 0 0.844707 0.489001 2.425795 15 6 0 -0.675309 0.522405 2.499189 16 1 0 -2.369501 1.698131 1.715234 17 1 0 -1.133407 3.888612 1.787813 18 1 0 1.372902 3.837474 1.675969 19 1 0 2.507235 1.599335 1.493458 20 1 0 1.184467 -0.464578 1.936773 21 1 0 -0.993072 0.532613 3.579563 22 1 0 -1.102467 -0.416920 2.053838 23 1 0 1.264962 0.475183 3.470484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410045 0.000000 3 H 1.092590 2.234444 0.000000 4 H 2.233918 1.092589 2.693398 0.000000 5 C 1.488176 2.330094 2.247905 3.345453 0.000000 6 O 2.503304 3.538871 2.930919 4.532167 1.220484 7 C 2.329930 1.488074 3.346222 2.248570 2.279673 8 O 3.538704 2.503128 4.533386 2.932324 3.406662 9 O 2.360292 2.360335 3.342358 3.342165 1.409696 10 C 2.171021 2.920605 2.424638 3.629592 2.830176 11 C 2.636114 2.984698 2.646157 3.278664 3.783029 12 C 2.987125 2.634965 3.282198 2.644967 4.182674 13 C 2.922452 2.170628 3.632139 2.425503 3.766388 14 C 3.189235 2.832236 4.056672 3.515288 3.482942 15 C 2.835792 3.191336 3.516934 4.058196 2.948084 16 H 2.560439 3.665370 2.504325 4.406358 2.954628 17 H 3.267523 3.768452 2.899022 3.891168 4.493334 18 H 3.771773 3.267150 3.896421 2.898577 5.090515 19 H 3.667121 2.560665 4.409213 2.506592 4.455592 20 H 3.397323 2.884764 4.419198 3.658448 3.318501 21 H 3.889343 4.278115 4.439920 5.078201 3.972525 22 H 2.894489 3.408400 3.664393 4.429507 2.423189 23 H 4.278203 3.886015 5.080438 4.438996 4.569608 6 7 8 9 10 6 O 0.000000 7 C 3.406674 0.000000 8 O 4.437403 1.220466 0.000000 9 O 2.233940 1.409680 2.233885 0.000000 10 C 3.373477 3.763873 4.832893 3.706190 0.000000 11 C 4.527794 4.179201 5.160765 4.535791 1.394346 12 C 5.166832 3.778959 4.520191 4.535351 2.393871 13 C 4.837559 2.825146 3.364159 3.704779 2.711157 14 C 4.337687 2.938848 3.464581 3.340040 2.519225 15 C 3.478106 3.483829 4.335159 3.345751 1.489755 16 H 3.111369 4.454107 5.594435 4.102888 1.102214 17 H 5.121701 5.086870 6.106833 5.409185 2.172993 18 H 6.112764 4.489841 5.114464 5.408965 3.394758 19 H 5.597486 2.949463 3.100871 4.100665 3.801696 20 H 4.168342 2.406364 2.683488 2.746310 3.292086 21 H 4.307816 4.570444 5.337119 4.389833 2.117749 22 H 2.701689 3.330540 4.177503 2.762498 2.154792 23 H 5.340377 3.959690 4.287001 4.380783 3.261072 11 12 13 14 15 11 C 0.000000 12 C 1.396836 0.000000 13 C 2.394115 1.394318 0.000000 14 C 2.889969 2.494694 1.489643 0.000000 15 C 2.493691 2.888328 2.519020 1.522154 0.000000 16 H 2.172214 3.396846 3.801694 3.506854 2.206173 17 H 1.099465 2.171185 3.394837 3.984635 3.470916 18 H 2.171146 1.099485 2.172800 3.471815 3.982781 19 H 3.396903 2.172126 1.102249 2.205923 3.507116 20 H 3.837024 3.395663 2.155239 1.124229 2.179269 21 H 2.972091 3.461208 3.255546 2.170372 1.126183 22 H 3.396116 3.839264 3.296899 2.179572 1.123892 23 H 3.469917 2.978166 2.118140 1.126134 2.170321 16 17 18 19 20 16 H 0.000000 17 H 2.516228 0.000000 18 H 4.310906 2.509325 0.000000 19 H 4.882776 4.310651 2.515807 0.000000 20 H 4.166182 4.934065 4.314067 2.491181 0.000000 21 H 2.593976 3.806940 4.488163 4.212111 2.904277 22 H 2.488668 4.313854 4.936609 4.172441 2.290424 23 H 4.217324 4.498339 3.812733 2.591446 1.800527 21 22 23 21 H 0.000000 22 H 1.800394 0.000000 23 H 2.261397 2.899561 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 0.293893 -0.707178 -1.099509 2 6 0 0.290455 0.702861 -1.101852 3 1 0 -0.062449 -1.351484 -1.906754 4 1 0 -0.068035 1.341903 -1.912322 5 6 0 1.428156 -1.137876 -0.237758 6 8 0 1.893824 -2.215023 0.097636 7 6 0 1.420574 1.141784 -0.238983 8 8 0 1.877887 2.222351 0.096839 9 8 0 2.075432 0.004405 0.275535 10 6 0 -1.368624 -1.357521 0.135975 11 6 0 -2.305693 -0.702541 -0.662213 12 6 0 -2.307735 0.694292 -0.663246 13 6 0 -1.371974 1.353632 0.132836 14 6 0 -0.963283 0.761266 1.437102 15 6 0 -0.966204 -0.760881 1.440371 16 1 0 -1.208508 -2.443258 0.033922 17 1 0 -2.913430 -1.260251 -1.389152 18 1 0 -2.917751 1.249070 -1.390548 19 1 0 -1.214597 2.439510 0.027693 20 1 0 0.049898 1.143760 1.738852 21 1 0 -1.696298 -1.127451 2.215532 22 1 0 0.042867 -1.146624 1.750392 23 1 0 -1.686233 1.133924 2.215979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200399 0.8811987 0.6756432 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 424.7605538666 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= 12.518254 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390412 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276780 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411660 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373644 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374002 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.507D-04 DiagD=F ESCF= -1.374213 Diff=-0.210D-03 RMSDP= 0.155D-04. It= 8 PL= 0.222D-04 DiagD=F ESCF= -1.374120 Diff= 0.923D-04 RMSDP= 0.111D-04. It= 9 PL= 0.165D-04 DiagD=F ESCF= -1.374122 Diff=-0.196D-05 RMSDP= 0.166D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374125 Diff=-0.312D-05 RMSDP= 0.421D-05. It= 11 PL= 0.733D-05 DiagD=F ESCF= -1.374124 Diff= 0.980D-06 RMSDP= 0.319D-05. 3-point extrapolation. It= 12 PL= 0.538D-05 DiagD=F ESCF= -1.374124 Diff=-0.160D-06 RMSDP= 0.912D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.374125 Diff=-0.571D-07 RMSDP= 0.361D-05. It= 14 PL= 0.556D-05 DiagD=F ESCF= -1.374124 Diff= 0.117D-06 RMSDP= 0.274D-05. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.374125 Diff=-0.117D-06 RMSDP= 0.913D-05. It= 16 PL= 0.737D-06 DiagD=F ESCF= -1.374125 Diff=-0.731D-06 RMSDP= 0.134D-06. It= 17 PL= 0.378D-06 DiagD=F ESCF= -1.374125 Diff= 0.571D-06 RMSDP= 0.991D-07. Energy= -0.050499142343 NIter= 18. Dipole moment= -2.073433 -0.004995 -0.700098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011694 -0.000002427 -0.000021610 2 6 -0.000062685 -0.000005598 -0.000083277 3 1 0.000027642 0.000004867 0.000056517 4 1 0.000054076 -0.000043244 0.000102206 5 6 0.000069088 0.000024655 0.000148432 6 8 0.000023365 0.000000440 0.000067847 7 6 -0.000080773 0.000038407 -0.000302232 8 8 0.000100368 -0.000077800 0.000005765 9 8 -0.000011852 0.000013585 -0.000027183 10 6 -0.000027106 0.000048906 0.000090615 11 6 -0.000000065 -0.000034059 -0.000048548 12 6 0.000007485 -0.000022125 0.000002816 13 6 -0.000022838 0.000037485 -0.000058031 14 6 -0.000136677 -0.000094772 0.000113279 15 6 0.000014935 0.000006133 -0.000021231 16 1 0.000004516 -0.000009829 -0.000022425 17 1 0.000003728 -0.000000635 -0.000006117 18 1 -0.000003829 0.000001243 -0.000007634 19 1 -0.000000103 -0.000005088 0.000000362 20 1 0.000096387 0.000126493 0.000130616 21 1 0.000005196 -0.000009436 0.000002160 22 1 -0.000046299 -0.000002398 -0.000126038 23 1 -0.000002864 0.000005197 0.000003713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302232 RMS 0.000066277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191376 RMS 0.000050517 Search for a saddle point. Step number 51 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.09642 0.00228 0.00958 0.01013 0.01400 Eigenvalues --- 0.01494 0.01732 0.02079 0.02095 0.02401 Eigenvalues --- 0.02689 0.03070 0.03785 0.03880 0.04396 Eigenvalues --- 0.05465 0.06215 0.06897 0.07576 0.07974 Eigenvalues --- 0.08276 0.08695 0.09575 0.10353 0.11000 Eigenvalues --- 0.11178 0.11337 0.11486 0.11665 0.14845 Eigenvalues --- 0.15601 0.16601 0.17590 0.18488 0.21817 Eigenvalues --- 0.23755 0.25588 0.27232 0.29073 0.32365 Eigenvalues --- 0.33061 0.33645 0.35122 0.35246 0.35887 Eigenvalues --- 0.36722 0.37066 0.37657 0.39182 0.41505 Eigenvalues --- 0.43073 0.44660 0.46779 0.49915 0.52303 Eigenvalues --- 0.62139 0.69824 0.75224 0.84515 1.08983 Eigenvalues --- 1.20959 1.25532 1.714931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17079 -0.00741 0.00552 0.00291 -0.00373 R6 R7 R8 R9 R10 1 0.26091 0.32881 -0.00533 0.01283 0.04707 R11 R12 R13 R14 R15 1 -0.00391 -0.00434 -0.01885 -0.13477 -0.01786 R16 R17 R18 R19 R20 1 -0.00557 0.15194 0.00079 -0.13005 0.00134 R21 R22 R23 R24 R25 1 -0.03373 -0.00429 0.01591 0.01896 0.00533 R26 R27 A1 A2 A3 1 0.00642 -0.00413 0.07520 0.02545 0.01610 A4 A5 A6 A7 A8 1 0.03293 0.04008 0.04497 0.02262 -0.03208 A9 A10 A11 A12 A13 1 0.00960 0.02173 -0.03215 -0.03252 0.01042 A14 A15 A16 A17 A18 1 0.00954 0.02633 -0.00049 -0.01386 0.04148 A19 A20 A21 A22 A23 1 0.03953 0.04303 0.01745 -0.05745 0.05791 A24 A25 A26 A27 A28 1 -0.06120 0.00941 -0.00629 0.03520 0.02968 A29 A30 A31 A32 A33 1 0.04691 0.07263 -0.05791 -0.03482 -0.03469 A34 A35 A36 A37 A38 1 0.00335 0.05628 -0.04109 0.03290 -0.04387 A39 A40 A41 D1 D2 1 -0.00702 -0.00292 0.14728 -0.02169 -0.27210 D3 D4 D5 D6 D7 1 0.21436 -0.03605 -0.04514 0.00290 0.19526 D8 D9 D10 D11 D12 1 0.24330 0.05984 0.05791 0.04243 -0.16995 D13 D14 D15 D16 D17 1 -0.17188 -0.18736 0.03364 0.07162 -0.05611 D18 D19 D20 D21 D22 1 -0.05768 -0.08072 -0.08529 -0.06388 -0.05472 D23 D24 D25 D26 D27 1 -0.16484 -0.15025 0.03175 0.04633 0.16794 D28 D29 D30 D31 D32 1 0.11941 0.11017 -0.02105 -0.06958 -0.07882 D33 D34 D35 D36 D37 1 -0.02530 0.01649 -0.04732 -0.00553 0.19900 D38 D39 D40 D41 D42 1 0.02705 0.16413 -0.00781 -0.18187 -0.13696 D43 D44 D45 D46 D47 1 -0.12744 -0.01586 0.02905 0.03857 0.00045 D48 D49 D50 D51 D52 1 0.04678 0.07962 -0.10252 -0.05619 -0.02335 D53 D54 D55 D56 D57 1 -0.06685 -0.02052 0.01232 -0.07968 0.00756 D58 1 -0.04993 RFO step: Lambda0=3.543094428D-08 Lambda=-2.06253243D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217861 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 -0.00007 0.00000 0.00006 0.00006 2.66466 R2 2.06470 -0.00001 0.00000 -0.00013 -0.00013 2.06456 R3 2.81224 -0.00002 0.00000 -0.00013 -0.00013 2.81212 R4 2.06469 -0.00003 0.00000 0.00000 0.00000 2.06469 R5 2.81205 -0.00005 0.00000 0.00015 0.00015 2.81221 R6 4.58190 -0.00003 0.00000 -0.00179 -0.00179 4.58011 R7 4.58354 -0.00001 0.00000 -0.00037 -0.00037 4.58316 R8 2.30638 -0.00002 0.00000 0.00001 0.00001 2.30639 R9 2.66394 0.00001 0.00000 -0.00001 -0.00001 2.66393 R10 4.57916 -0.00009 0.00000 -0.00670 -0.00670 4.57246 R11 2.30635 0.00012 0.00000 -0.00001 -0.00001 2.30634 R12 2.66391 -0.00004 0.00000 -0.00004 -0.00004 2.66387 R13 4.54737 0.00018 0.00000 0.00525 0.00525 4.55262 R14 2.63493 -0.00003 0.00000 0.00001 0.00001 2.63494 R15 2.81523 -0.00002 0.00000 -0.00003 -0.00003 2.81520 R16 2.08288 0.00000 0.00000 0.00002 0.00002 2.08291 R17 2.63964 0.00000 0.00000 -0.00013 -0.00013 2.63950 R18 2.07769 0.00000 0.00000 0.00001 0.00001 2.07770 R19 2.63488 -0.00002 0.00000 0.00009 0.00009 2.63497 R20 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07772 R21 2.81502 0.00002 0.00000 0.00005 0.00005 2.81507 R22 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R23 2.87645 0.00004 0.00000 -0.00006 -0.00006 2.87639 R24 2.12449 0.00000 0.00000 -0.00009 -0.00009 2.12440 R25 2.12809 0.00000 0.00000 0.00004 0.00004 2.12813 R26 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12816 R27 2.12385 0.00004 0.00000 0.00012 0.00012 2.12396 A1 2.19898 0.00001 0.00000 0.00048 0.00048 2.19946 A2 1.86736 -0.00004 0.00000 0.00014 0.00014 1.86749 A3 2.10104 0.00006 0.00000 0.00044 0.00044 2.10149 A4 2.19804 0.00007 0.00000 -0.00025 -0.00025 2.19780 A5 1.86726 0.00003 0.00000 -0.00020 -0.00020 1.86706 A6 2.10226 -0.00007 0.00000 -0.00023 -0.00023 2.10203 A7 2.35373 -0.00002 0.00000 -0.00002 -0.00002 2.35371 A8 1.90318 0.00005 0.00000 0.00000 0.00000 1.90318 A9 2.02627 -0.00003 0.00000 0.00002 0.00002 2.02629 A10 2.35360 -0.00006 0.00000 -0.00007 -0.00007 2.35353 A11 1.90335 0.00002 0.00000 0.00009 0.00009 1.90344 A12 1.61506 -0.00010 0.00000 -0.00019 -0.00019 1.61487 A13 2.02623 0.00003 0.00000 -0.00002 -0.00002 2.02622 A14 1.55734 0.00011 0.00000 -0.00209 -0.00209 1.55526 A15 1.53607 -0.00010 0.00000 0.00250 0.00250 1.53857 A16 1.88345 -0.00006 0.00000 -0.00003 -0.00003 1.88341 A17 2.08821 0.00001 0.00000 0.00044 0.00043 2.08864 A18 2.10289 0.00000 0.00000 -0.00007 -0.00007 2.10283 A19 2.02232 0.00000 0.00000 0.00003 0.00003 2.02235 A20 2.06138 0.00001 0.00000 0.00008 0.00008 2.06146 A21 2.10795 0.00000 0.00000 -0.00008 -0.00008 2.10787 A22 2.10129 -0.00001 0.00000 0.00001 0.00001 2.10129 A23 2.06176 0.00001 0.00000 -0.00012 -0.00012 2.06164 A24 2.10120 -0.00001 0.00000 0.00003 0.00003 2.10123 A25 2.10764 0.00000 0.00000 0.00006 0.00006 2.10771 A26 2.08976 0.00000 0.00000 -0.00042 -0.00042 2.08934 A27 2.10274 0.00000 0.00000 0.00010 0.00010 2.10284 A28 2.02205 0.00000 0.00000 0.00005 0.00005 2.02210 A29 1.98123 -0.00002 0.00000 -0.00004 -0.00004 1.98119 A30 1.92513 -0.00002 0.00000 -0.00020 -0.00020 1.92493 A31 1.87323 0.00004 0.00000 -0.00012 -0.00011 1.87312 A32 1.91918 0.00002 0.00000 0.00047 0.00047 1.91965 A33 1.90519 -0.00002 0.00000 -0.00009 -0.00009 1.90510 A34 1.85494 0.00001 0.00000 -0.00003 -0.00003 1.85491 A35 1.98137 0.00001 0.00000 0.00000 0.00000 1.98137 A36 1.87254 0.00001 0.00000 0.00027 0.00027 1.87282 A37 1.92473 -0.00003 0.00000 -0.00017 -0.00017 1.92457 A38 1.90521 -0.00002 0.00000 -0.00012 -0.00012 1.90510 A39 1.91994 0.00003 0.00000 0.00005 0.00005 1.91999 A40 1.85508 0.00000 0.00000 -0.00004 -0.00004 1.85504 A41 1.86759 0.00010 0.00000 -0.00223 -0.00224 1.86535 D1 -0.00152 0.00001 0.00000 -0.00388 -0.00388 -0.00540 D2 -2.63969 -0.00003 0.00000 -0.00245 -0.00245 -2.64214 D3 2.63588 0.00007 0.00000 -0.00164 -0.00164 2.63424 D4 -0.00229 0.00003 0.00000 -0.00021 -0.00021 -0.00251 D5 -3.12482 -0.00006 0.00000 0.00080 0.00080 -3.12402 D6 0.01271 -0.00003 0.00000 0.00051 0.00051 0.01321 D7 -0.45347 -0.00002 0.00000 0.00291 0.00291 -0.45055 D8 2.68406 0.00002 0.00000 0.00262 0.00262 2.68668 D9 3.12917 0.00007 0.00000 0.00041 0.00041 3.12957 D10 -0.00883 -0.00002 0.00000 -0.00015 -0.00015 -0.00898 D11 -1.55815 0.00012 0.00000 -0.00273 -0.00274 -1.56089 D12 0.45780 -0.00001 0.00000 0.00175 0.00175 0.45955 D13 -2.68019 -0.00010 0.00000 0.00119 0.00119 -2.67900 D14 2.05367 0.00003 0.00000 -0.00139 -0.00140 2.05228 D15 -0.01822 0.00001 0.00000 -0.00060 -0.00060 -0.01882 D16 3.12017 0.00004 0.00000 -0.00083 -0.00083 3.11934 D17 0.01678 0.00000 0.00000 0.00047 0.00047 0.01725 D18 -3.12197 -0.00007 0.00000 0.00003 0.00003 -3.12194 D19 1.62243 -0.00014 0.00000 0.00112 0.00112 1.62355 D20 0.06434 0.00019 0.00000 0.00429 0.00429 0.06863 D21 2.41817 0.00014 0.00000 0.00411 0.00411 2.42228 D22 -1.83793 0.00017 0.00000 0.00411 0.00411 -1.83382 D23 0.60048 -0.00003 0.00000 -0.00017 -0.00017 0.60031 D24 -2.71014 -0.00002 0.00000 -0.00015 -0.00015 -2.71029 D25 -2.94974 0.00001 0.00000 0.00096 0.00095 -2.94879 D26 0.02283 0.00001 0.00000 0.00097 0.00097 0.02380 D27 -0.57875 0.00004 0.00000 0.00305 0.00305 -0.57571 D28 1.52769 0.00002 0.00000 0.00309 0.00309 1.53078 D29 -2.74224 0.00001 0.00000 0.00311 0.00311 -2.73913 D30 2.95323 0.00001 0.00000 0.00200 0.00200 2.95523 D31 -1.22351 -0.00001 0.00000 0.00205 0.00204 -1.22147 D32 0.78974 -0.00002 0.00000 0.00206 0.00206 0.79180 D33 0.00103 0.00000 0.00000 -0.00109 -0.00109 -0.00007 D34 2.97408 0.00001 0.00000 -0.00124 -0.00124 2.97284 D35 -2.97221 0.00000 0.00000 -0.00110 -0.00110 -2.97332 D36 0.00084 0.00000 0.00000 -0.00125 -0.00125 -0.00041 D37 -0.59877 0.00001 0.00000 -0.00035 -0.00035 -0.59912 D38 2.94831 0.00000 0.00000 0.00043 0.00043 2.94874 D39 2.71201 0.00001 0.00000 -0.00020 -0.00020 2.71181 D40 -0.02409 0.00000 0.00000 0.00058 0.00058 -0.02351 D41 0.56883 -0.00001 0.00000 0.00322 0.00322 0.57205 D42 2.73153 -0.00001 0.00000 0.00365 0.00365 2.73518 D43 -1.53798 0.00000 0.00000 0.00344 0.00344 -1.53453 D44 -2.96015 0.00000 0.00000 0.00249 0.00249 -2.95766 D45 -0.79745 0.00000 0.00000 0.00292 0.00292 -0.79453 D46 1.21622 0.00001 0.00000 0.00272 0.00272 1.21894 D47 0.00656 -0.00002 0.00000 -0.00427 -0.00427 0.00230 D48 -2.08137 -0.00002 0.00000 -0.00453 -0.00453 -2.08590 D49 2.17266 -0.00003 0.00000 -0.00444 -0.00444 2.16821 D50 -2.15937 0.00001 0.00000 -0.00433 -0.00433 -2.16370 D51 2.03589 0.00001 0.00000 -0.00460 -0.00460 2.03129 D52 0.00672 0.00000 0.00000 -0.00451 -0.00451 0.00221 D53 2.09526 0.00000 0.00000 -0.00450 -0.00450 2.09076 D54 0.00734 0.00000 0.00000 -0.00477 -0.00477 0.00257 D55 -2.02183 -0.00001 0.00000 -0.00468 -0.00468 -2.02651 D56 -0.73636 0.00009 0.00000 -0.00323 -0.00323 -0.73959 D57 1.46177 0.00006 0.00000 -0.00309 -0.00309 1.45868 D58 -2.76152 0.00005 0.00000 -0.00298 -0.00298 -2.76449 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008374 0.001800 NO RMS Displacement 0.002182 0.001200 NO Predicted change in Energy=-1.013499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726494 1.340339 -0.215980 2 6 0 0.681903 1.312013 -0.278732 3 1 0 -1.367109 2.167593 -0.530406 4 1 0 1.323042 2.112658 -0.655107 5 6 0 -1.196010 -0.066068 -0.342620 6 8 0 -2.288295 -0.609988 -0.368226 7 6 0 1.081033 -0.112458 -0.440548 8 8 0 2.144164 -0.700630 -0.556015 9 8 0 -0.077286 -0.915586 -0.460941 10 6 0 -1.275453 1.720618 1.849948 11 6 0 -0.592077 2.935692 1.878291 12 6 0 0.802956 2.907870 1.814565 13 6 0 1.432248 1.666715 1.726345 14 6 0 0.845710 0.490098 2.426820 15 6 0 -0.674439 0.521251 2.497735 16 1 0 -2.369178 1.697244 1.715318 17 1 0 -1.134123 3.888128 1.789455 18 1 0 1.372039 3.838142 1.674579 19 1 0 2.507372 1.600252 1.492602 20 1 0 1.188237 -0.463779 1.940426 21 1 0 -0.993903 0.528341 3.577625 22 1 0 -1.099638 -0.417619 2.049407 23 1 0 1.264241 0.479333 3.472259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410078 0.000000 3 H 1.092520 2.234682 0.000000 4 H 2.233810 1.092588 2.693600 0.000000 5 C 1.488108 2.330182 2.248061 3.345163 0.000000 6 O 2.503233 3.538951 2.930843 4.531761 1.220488 7 C 2.329850 1.488156 3.346656 2.248498 2.279620 8 O 3.538623 2.503163 4.533916 2.932346 3.406606 9 O 2.360227 2.360459 3.342822 3.341987 1.409689 10 C 2.171181 2.920527 2.423690 3.630589 2.829472 11 C 2.636131 2.985314 2.644328 3.280726 3.782558 12 C 2.986550 2.635015 3.279646 2.646154 4.182537 13 C 2.922211 2.170061 3.630455 2.425305 3.767080 14 C 3.190474 2.832383 4.056568 3.515511 3.485361 15 C 2.835112 3.189629 3.515660 4.057452 2.946963 16 H 2.560411 3.665205 2.503726 4.407263 2.953083 17 H 3.267898 3.769842 2.897633 3.894333 4.492799 18 H 3.770553 3.266961 3.893022 2.899505 5.089874 19 H 3.666700 2.559891 4.407498 2.505564 4.456422 20 H 3.401636 2.886950 4.422547 3.659644 3.324922 21 H 3.888738 4.277143 4.438732 5.078810 3.970200 22 H 2.891649 3.403784 3.662007 4.425616 2.419642 23 H 4.278722 3.886182 5.078932 4.439185 4.572045 6 7 8 9 10 6 O 0.000000 7 C 3.406632 0.000000 8 O 4.437361 1.220461 0.000000 9 O 2.233954 1.409657 2.233850 0.000000 10 C 3.373109 3.762920 4.831654 3.704778 0.000000 11 C 4.527233 4.179417 5.160978 4.535345 1.394350 12 C 5.166792 3.779582 4.521035 4.535589 2.393869 13 C 4.838703 2.825639 3.364567 3.705562 2.711057 14 C 4.341021 2.939431 3.464264 3.341711 2.519185 15 C 3.478213 3.480916 4.331617 3.342881 1.489740 16 H 3.109825 4.452722 5.592763 4.100701 1.102227 17 H 5.120620 5.087683 6.107790 5.408960 2.172955 18 H 6.112034 4.490622 5.115875 5.409151 3.394684 19 H 5.598773 2.950404 3.102066 4.101978 3.801572 20 H 4.175827 2.409140 2.683675 2.751771 3.293865 21 H 4.305924 4.567461 5.333368 4.385786 2.117938 22 H 2.700900 3.323902 4.170200 2.755906 2.154705 23 H 5.343825 3.961545 4.288773 4.383555 3.259253 11 12 13 14 15 11 C 0.000000 12 C 1.396765 0.000000 13 C 2.394009 1.394366 0.000000 14 C 2.889471 2.494455 1.489671 0.000000 15 C 2.493997 2.888835 2.518980 1.522121 0.000000 16 H 2.172188 3.396748 3.801565 3.506984 2.206190 17 H 1.099473 2.171131 3.394837 3.984040 3.471142 18 H 2.171098 1.099480 2.172878 3.471640 3.983393 19 H 3.396871 2.172224 1.102244 2.205975 3.506915 20 H 3.837940 3.395924 2.155082 1.124183 2.179551 21 H 2.973977 3.463992 3.257199 2.170251 1.126175 22 H 3.395820 3.838476 3.295340 2.179627 1.123953 23 H 3.467038 2.976328 2.118093 1.126156 2.170239 16 17 18 19 20 16 H 0.000000 17 H 2.516114 0.000000 18 H 4.310662 2.509291 0.000000 19 H 4.882596 4.310798 2.515998 0.000000 20 H 4.168441 4.935104 4.314045 2.490158 0.000000 21 H 2.593434 3.808593 4.491553 4.213697 2.902837 22 H 2.489175 4.313725 4.935706 4.170415 2.290935 23 H 4.215671 4.494871 3.811151 2.592465 1.800486 21 22 23 21 H 0.000000 22 H 1.800409 0.000000 23 H 2.261132 2.901200 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 0.294343 -0.707658 -1.099136 2 6 0 0.289703 0.702409 -1.102157 3 1 0 -0.063285 -1.353042 -1.904854 4 1 0 -0.068237 1.340539 -1.913587 5 6 0 1.429055 -1.137151 -0.237493 6 8 0 1.895999 -2.213822 0.097671 7 6 0 1.419581 1.142449 -0.239399 8 8 0 1.875868 2.223494 0.096263 9 8 0 2.075176 0.005804 0.275738 10 6 0 -1.366573 -1.358359 0.138594 11 6 0 -2.305013 -0.706261 -0.660348 12 6 0 -2.308709 0.690492 -0.664646 13 6 0 -1.373876 1.352676 0.130249 14 6 0 -0.965642 0.763436 1.436105 15 6 0 -0.963230 -0.758674 1.441291 16 1 0 -1.204725 -2.444009 0.038223 17 1 0 -2.912676 -1.266397 -1.385493 18 1 0 -2.919044 1.242873 -1.393497 19 1 0 -1.217868 2.438546 0.023054 20 1 0 0.045366 1.150341 1.739345 21 1 0 -1.690062 -1.126686 2.218821 22 1 0 0.047988 -1.140571 1.749290 23 1 0 -1.691637 1.134438 2.212968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201115 0.8812449 0.6756645 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 424.7700419182 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= 12.518578 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390415 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276813 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411698 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373680 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.374037 Diff=-0.357D-03 RMSDP= 0.115D-03. It= 7 PL= 0.505D-04 DiagD=F ESCF= -1.374247 Diff=-0.210D-03 RMSDP= 0.153D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374155 Diff= 0.921D-04 RMSDP= 0.109D-04. It= 9 PL= 0.161D-04 DiagD=F ESCF= -1.374157 Diff=-0.191D-05 RMSDP= 0.163D-04. It= 10 PL= 0.784D-05 DiagD=F ESCF= -1.374160 Diff=-0.300D-05 RMSDP= 0.417D-05. It= 11 PL= 0.718D-05 DiagD=F ESCF= -1.374159 Diff= 0.932D-06 RMSDP= 0.316D-05. 3-point extrapolation. It= 12 PL= 0.526D-05 DiagD=F ESCF= -1.374159 Diff=-0.157D-06 RMSDP= 0.904D-05. It= 13 PL= 0.219D-04 DiagD=F ESCF= -1.374159 Diff=-0.557D-07 RMSDP= 0.358D-05. It= 14 PL= 0.545D-05 DiagD=F ESCF= -1.374159 Diff= 0.114D-06 RMSDP= 0.271D-05. It= 15 PL= 0.434D-05 DiagD=F ESCF= -1.374159 Diff=-0.115D-06 RMSDP= 0.904D-05. It= 16 PL= 0.684D-06 DiagD=F ESCF= -1.374160 Diff=-0.716D-06 RMSDP= 0.133D-06. It= 17 PL= 0.383D-06 DiagD=F ESCF= -1.374159 Diff= 0.560D-06 RMSDP= 0.980D-07. Energy= -0.050500408125 NIter= 18. Dipole moment= -2.073549 -0.006430 -0.699867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015282 0.000005202 0.000106236 2 6 -0.000101548 -0.000033489 -0.000135707 3 1 0.000030426 0.000006695 -0.000055748 4 1 0.000071415 -0.000025099 0.000126185 5 6 0.000050502 0.000040706 0.000073667 6 8 0.000019335 -0.000006706 0.000081876 7 6 -0.000057417 0.000046621 -0.000211908 8 8 0.000107607 -0.000078273 -0.000010191 9 8 -0.000005895 0.000017357 -0.000055473 10 6 -0.000029272 0.000020011 0.000070839 11 6 -0.000041837 -0.000016025 -0.000032784 12 6 0.000038715 -0.000017214 -0.000008580 13 6 -0.000012711 0.000021210 -0.000080131 14 6 -0.000080615 -0.000075074 0.000105570 15 6 0.000002157 -0.000009734 -0.000000642 16 1 0.000004333 -0.000009447 0.000006704 17 1 0.000001640 -0.000002356 -0.000018546 18 1 0.000001142 0.000001969 0.000011929 19 1 0.000001828 0.000001775 0.000007656 20 1 0.000051572 0.000103243 0.000092491 21 1 -0.000003672 -0.000000385 -0.000002033 22 1 -0.000035069 0.000005847 -0.000070319 23 1 0.000002648 0.000003166 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211908 RMS 0.000057225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158445 RMS 0.000044350 Search for a saddle point. Step number 52 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.09712 0.00195 0.00928 0.01010 0.01426 Eigenvalues --- 0.01494 0.01696 0.02033 0.02073 0.02310 Eigenvalues --- 0.02689 0.03066 0.03800 0.03882 0.04394 Eigenvalues --- 0.05454 0.06213 0.06891 0.07543 0.07988 Eigenvalues --- 0.08278 0.08685 0.09569 0.10350 0.11000 Eigenvalues --- 0.11159 0.11318 0.11478 0.11663 0.14788 Eigenvalues --- 0.15607 0.16568 0.17568 0.18414 0.21808 Eigenvalues --- 0.23600 0.25539 0.27219 0.29063 0.32362 Eigenvalues --- 0.33058 0.33645 0.35099 0.35242 0.35885 Eigenvalues --- 0.36722 0.37065 0.37653 0.39168 0.41506 Eigenvalues --- 0.43061 0.44656 0.46751 0.49892 0.52297 Eigenvalues --- 0.62074 0.69814 0.75180 0.84449 1.08807 Eigenvalues --- 1.20931 1.25503 1.705811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17135 -0.00744 0.00583 0.00224 -0.00377 R6 R7 R8 R9 R10 1 0.27432 0.32158 -0.00533 0.01239 0.04984 R11 R12 R13 R14 R15 1 -0.00423 -0.00408 -0.02276 -0.13500 -0.01742 R16 R17 R18 R19 R20 1 -0.00540 0.15222 0.00075 -0.13052 0.00128 R21 R22 R23 R24 R25 1 -0.03355 -0.00425 0.01648 0.01882 0.00523 R26 R27 A1 A2 A3 1 0.00629 -0.00377 0.07274 0.02543 0.01586 A4 A5 A6 A7 A8 1 0.03532 0.04019 0.04682 0.02235 -0.03197 A9 A10 A11 A12 A13 1 0.00979 0.02186 -0.03215 -0.02989 0.01030 A14 A15 A16 A17 A18 1 -0.00573 0.04051 -0.00051 -0.01405 0.04160 A19 A20 A21 A22 A23 1 0.03931 0.04205 0.01764 -0.05719 0.05720 A24 A25 A26 A27 A28 1 -0.06097 0.00974 -0.00620 0.03526 0.02939 A29 A30 A31 A32 A33 1 0.04601 0.07068 -0.05820 -0.03267 -0.03530 A34 A35 A36 A37 A38 1 0.00506 0.05534 -0.04067 0.03207 -0.04464 A39 A40 A41 D1 D2 1 -0.00499 -0.00283 0.14751 -0.01317 -0.27194 D3 D4 D5 D6 D7 1 0.21877 -0.04000 -0.04981 0.00105 0.18589 D8 D9 D10 D11 D12 1 0.23675 0.07148 0.06644 0.03506 -0.16633 D13 D14 D15 D16 D17 1 -0.17137 -0.20274 0.04086 0.08107 -0.06579 D18 D19 D20 D21 D22 1 -0.06981 -0.08282 -0.07130 -0.05034 -0.04112 D23 D24 D25 D26 D27 1 -0.16010 -0.14898 0.03622 0.04734 0.16592 D28 D29 D30 D31 D32 1 0.11615 0.10683 -0.02290 -0.07268 -0.08199 D33 D34 D35 D36 D37 1 -0.02788 0.01293 -0.04644 -0.00563 0.19660 D38 D39 D40 D41 D42 1 0.02547 0.16274 -0.00840 -0.17710 -0.13150 D43 D44 D45 D46 D47 1 -0.12114 -0.01179 0.03380 0.04417 -0.00218 D48 D49 D50 D51 D52 1 0.04475 0.07677 -0.10364 -0.05671 -0.02469 D53 D54 D55 D56 D57 1 -0.07087 -0.02393 0.00808 -0.08888 -0.00259 D58 1 -0.05873 RFO step: Lambda0=1.448574038D-08 Lambda=-1.16707956D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191938 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 -0.00007 0.00000 0.00000 0.00000 2.66466 R2 2.06456 0.00000 0.00000 0.00004 0.00004 2.06461 R3 2.81212 -0.00002 0.00000 -0.00007 -0.00007 2.81204 R4 2.06469 -0.00001 0.00000 0.00000 0.00000 2.06470 R5 2.81221 -0.00004 0.00000 0.00000 0.00000 2.81221 R6 4.58011 0.00000 0.00000 0.00158 0.00158 4.58169 R7 4.58316 -0.00003 0.00000 -0.00220 -0.00220 4.58096 R8 2.30639 -0.00002 0.00000 0.00001 0.00001 2.30640 R9 2.66393 0.00002 0.00000 0.00002 0.00002 2.66395 R10 4.57246 -0.00005 0.00000 -0.00305 -0.00306 4.56940 R11 2.30634 0.00013 0.00000 0.00004 0.00004 2.30638 R12 2.66387 -0.00004 0.00000 -0.00004 -0.00004 2.66382 R13 4.55262 0.00015 0.00000 0.00371 0.00371 4.55632 R14 2.63494 -0.00001 0.00000 0.00002 0.00002 2.63496 R15 2.81520 -0.00002 0.00000 0.00008 0.00008 2.81528 R16 2.08291 0.00000 0.00000 0.00001 0.00001 2.08291 R17 2.63950 0.00005 0.00000 0.00008 0.00008 2.63958 R18 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R19 2.63497 -0.00001 0.00000 0.00003 0.00003 2.63500 R20 2.07772 0.00000 0.00000 -0.00002 -0.00002 2.07770 R21 2.81507 0.00002 0.00000 0.00006 0.00006 2.81513 R22 2.08294 0.00000 0.00000 -0.00002 -0.00002 2.08292 R23 2.87639 0.00005 0.00000 0.00003 0.00003 2.87642 R24 2.12440 0.00000 0.00000 -0.00004 -0.00004 2.12436 R25 2.12813 0.00000 0.00000 0.00003 0.00003 2.12815 R26 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R27 2.12396 0.00002 0.00000 -0.00003 -0.00003 2.12393 A1 2.19946 0.00000 0.00000 -0.00021 -0.00021 2.19926 A2 1.86749 -0.00004 0.00000 0.00003 0.00003 1.86752 A3 2.10149 0.00005 0.00000 0.00005 0.00005 2.10153 A4 2.19780 0.00006 0.00000 0.00045 0.00045 2.19825 A5 1.86706 0.00004 0.00000 -0.00001 -0.00001 1.86705 A6 2.10203 -0.00007 0.00000 -0.00006 -0.00006 2.10196 A7 2.35371 -0.00001 0.00000 0.00008 0.00008 2.35378 A8 1.90318 0.00003 0.00000 -0.00003 -0.00003 1.90315 A9 2.02629 -0.00002 0.00000 -0.00005 -0.00005 2.02624 A10 2.35353 -0.00004 0.00000 0.00012 0.00012 2.35364 A11 1.90344 0.00001 0.00000 -0.00001 -0.00001 1.90342 A12 1.61487 -0.00008 0.00000 -0.00001 -0.00001 1.61486 A13 2.02622 0.00003 0.00000 -0.00010 -0.00010 2.02611 A14 1.55526 0.00009 0.00000 -0.00259 -0.00259 1.55267 A15 1.53857 -0.00008 0.00000 0.00307 0.00307 1.54164 A16 1.88341 -0.00005 0.00000 0.00003 0.00003 1.88344 A17 2.08864 0.00001 0.00000 0.00021 0.00021 2.08885 A18 2.10283 0.00001 0.00000 0.00002 0.00002 2.10285 A19 2.02235 -0.00001 0.00000 -0.00018 -0.00018 2.02216 A20 2.06146 0.00001 0.00000 -0.00003 -0.00003 2.06143 A21 2.10787 0.00000 0.00000 -0.00002 -0.00002 2.10784 A22 2.10129 0.00000 0.00000 0.00003 0.00003 2.10132 A23 2.06164 0.00001 0.00000 -0.00010 -0.00010 2.06154 A24 2.10123 0.00000 0.00000 0.00006 0.00006 2.10129 A25 2.10771 0.00000 0.00000 0.00006 0.00006 2.10777 A26 2.08934 0.00000 0.00000 -0.00030 -0.00030 2.08904 A27 2.10284 0.00000 0.00000 -0.00002 -0.00002 2.10282 A28 2.02210 0.00000 0.00000 0.00003 0.00003 2.02212 A29 1.98119 -0.00001 0.00000 -0.00012 -0.00012 1.98107 A30 1.92493 -0.00002 0.00000 -0.00022 -0.00022 1.92471 A31 1.87312 0.00003 0.00000 -0.00018 -0.00018 1.87294 A32 1.91965 0.00000 0.00000 0.00065 0.00065 1.92030 A33 1.90510 -0.00002 0.00000 -0.00021 -0.00021 1.90489 A34 1.85491 0.00001 0.00000 0.00007 0.00007 1.85498 A35 1.98137 0.00001 0.00000 0.00002 0.00001 1.98138 A36 1.87282 0.00000 0.00000 0.00002 0.00002 1.87284 A37 1.92457 -0.00003 0.00000 -0.00012 -0.00012 1.92445 A38 1.90510 -0.00001 0.00000 -0.00006 -0.00006 1.90504 A39 1.91999 0.00003 0.00000 0.00014 0.00014 1.92013 A40 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A41 1.86535 0.00007 0.00000 -0.00157 -0.00157 1.86377 D1 -0.00540 0.00004 0.00000 0.00045 0.00045 -0.00495 D2 -2.64214 0.00000 0.00000 -0.00026 -0.00026 -2.64240 D3 2.63424 0.00006 0.00000 0.00022 0.00022 2.63445 D4 -0.00251 0.00002 0.00000 -0.00050 -0.00050 -0.00300 D5 -3.12402 -0.00005 0.00000 -0.00039 -0.00039 -3.12441 D6 0.01321 -0.00002 0.00000 0.00006 0.00006 0.01327 D7 -0.45055 -0.00005 0.00000 -0.00069 -0.00069 -0.45125 D8 2.68668 -0.00002 0.00000 -0.00025 -0.00025 2.68643 D9 3.12957 0.00006 0.00000 0.00118 0.00118 3.13075 D10 -0.00898 -0.00001 0.00000 0.00078 0.00078 -0.00820 D11 -1.56089 0.00011 0.00000 -0.00247 -0.00247 -1.56336 D12 0.45955 -0.00003 0.00000 0.00034 0.00034 0.45989 D13 -2.67900 -0.00009 0.00000 -0.00007 -0.00007 -2.67906 D14 2.05228 0.00003 0.00000 -0.00331 -0.00332 2.04896 D15 -0.01882 0.00002 0.00000 0.00043 0.00043 -0.01838 D16 3.11934 0.00004 0.00000 0.00078 0.00078 3.12012 D17 0.01725 -0.00001 0.00000 -0.00074 -0.00074 0.01651 D18 -3.12194 -0.00006 0.00000 -0.00106 -0.00106 -3.12300 D19 1.62355 -0.00012 0.00000 0.00031 0.00031 1.62386 D20 0.06863 0.00016 0.00000 0.00414 0.00414 0.07277 D21 2.42228 0.00012 0.00000 0.00413 0.00414 2.42642 D22 -1.83382 0.00015 0.00000 0.00404 0.00404 -1.82978 D23 0.60031 -0.00003 0.00000 -0.00001 -0.00001 0.60030 D24 -2.71029 -0.00002 0.00000 -0.00014 -0.00014 -2.71043 D25 -2.94879 -0.00001 0.00000 0.00007 0.00007 -2.94872 D26 0.02380 0.00000 0.00000 -0.00006 -0.00006 0.02374 D27 -0.57571 0.00003 0.00000 0.00169 0.00169 -0.57402 D28 1.53078 0.00002 0.00000 0.00163 0.00163 1.53241 D29 -2.73913 0.00000 0.00000 0.00158 0.00158 -2.73755 D30 2.95523 0.00001 0.00000 0.00157 0.00157 2.95680 D31 -1.22147 0.00000 0.00000 0.00152 0.00152 -1.21995 D32 0.79180 -0.00002 0.00000 0.00147 0.00147 0.79327 D33 -0.00007 0.00001 0.00000 -0.00050 -0.00050 -0.00057 D34 2.97284 0.00002 0.00000 -0.00032 -0.00032 2.97252 D35 -2.97332 0.00000 0.00000 -0.00037 -0.00037 -2.97368 D36 -0.00041 0.00001 0.00000 -0.00018 -0.00018 -0.00059 D37 -0.59912 0.00001 0.00000 -0.00062 -0.00062 -0.59974 D38 2.94874 0.00000 0.00000 0.00020 0.00020 2.94894 D39 2.71181 0.00000 0.00000 -0.00080 -0.00080 2.71101 D40 -0.02351 0.00000 0.00000 0.00002 0.00002 -0.02350 D41 0.57205 -0.00001 0.00000 0.00227 0.00227 0.57433 D42 2.73518 -0.00002 0.00000 0.00287 0.00287 2.73805 D43 -1.53453 0.00000 0.00000 0.00274 0.00274 -1.53180 D44 -2.95766 0.00000 0.00000 0.00149 0.00149 -2.95617 D45 -0.79453 -0.00002 0.00000 0.00209 0.00208 -0.79245 D46 1.21894 0.00001 0.00000 0.00195 0.00195 1.22089 D47 0.00230 -0.00001 0.00000 -0.00263 -0.00263 -0.00034 D48 -2.08590 -0.00001 0.00000 -0.00262 -0.00262 -2.08852 D49 2.16821 -0.00002 0.00000 -0.00267 -0.00267 2.16554 D50 -2.16370 0.00001 0.00000 -0.00276 -0.00276 -2.16646 D51 2.03129 0.00001 0.00000 -0.00275 -0.00275 2.02854 D52 0.00221 0.00000 0.00000 -0.00280 -0.00279 -0.00058 D53 2.09076 0.00001 0.00000 -0.00309 -0.00309 2.08767 D54 0.00257 0.00001 0.00000 -0.00308 -0.00308 -0.00051 D55 -2.02651 0.00000 0.00000 -0.00312 -0.00312 -2.02963 D56 -0.73959 0.00009 0.00000 -0.00307 -0.00307 -0.74267 D57 1.45868 0.00007 0.00000 -0.00291 -0.00291 1.45577 D58 -2.76449 0.00006 0.00000 -0.00278 -0.00278 -2.76728 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006882 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-5.763491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726243 1.341236 -0.216272 2 6 0 0.682125 1.311236 -0.278826 3 1 0 -1.365664 2.169346 -0.530951 4 1 0 1.324685 2.110958 -0.654745 5 6 0 -1.197451 -0.064546 -0.343133 6 8 0 -2.290352 -0.607244 -0.368630 7 6 0 1.079591 -0.113771 -0.440046 8 8 0 2.142044 -0.703477 -0.554142 9 8 0 -0.079718 -0.915406 -0.461315 10 6 0 -1.275162 1.719677 1.849790 11 6 0 -0.592572 2.935197 1.878554 12 6 0 0.802503 2.908290 1.814435 13 6 0 1.432470 1.667470 1.726046 14 6 0 0.846873 0.490936 2.427517 15 6 0 -0.673409 0.520176 2.496742 16 1 0 -2.368902 1.695628 1.715378 17 1 0 -1.135278 3.887301 1.790213 18 1 0 1.371000 3.838910 1.674463 19 1 0 2.507597 1.601633 1.492185 20 1 0 1.191879 -0.462973 1.942991 21 1 0 -0.994042 0.525509 3.576287 22 1 0 -1.097113 -0.418548 2.046733 23 1 0 1.264078 0.482622 3.473525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410076 0.000000 3 H 1.092542 2.234583 0.000000 4 H 2.234063 1.092591 2.693828 0.000000 5 C 1.488070 2.330175 2.248075 3.345308 0.000000 6 O 2.503242 3.538961 2.931014 4.531994 1.220493 7 C 2.329840 1.488158 3.346664 2.248463 2.279636 8 O 3.538655 2.503244 4.534056 2.932447 3.406609 9 O 2.360184 2.360432 3.342783 3.341952 1.409701 10 C 2.170977 2.920411 2.424525 3.631115 2.828144 11 C 2.635693 2.986033 2.643844 3.282202 3.781564 12 C 2.986050 2.635681 3.278387 2.646745 4.182423 13 C 2.922168 2.170123 3.629803 2.424142 3.768005 14 C 3.191758 2.832724 4.057698 3.514700 3.487739 15 C 2.835026 3.188577 3.516518 4.056456 2.946423 16 H 2.560311 3.665156 2.505371 4.408238 2.950927 17 H 3.267375 3.770939 2.896938 3.896745 4.491338 18 H 3.769838 3.267877 3.891095 2.900546 5.089656 19 H 3.666654 2.559914 4.406532 2.503598 4.457794 20 H 3.405405 2.888622 4.426118 3.659371 3.330767 21 H 3.888525 4.276540 4.439561 5.078560 3.968802 22 H 2.890601 3.400891 3.662481 4.422837 2.418025 23 H 4.279391 3.886567 5.079016 4.438216 4.574428 6 7 8 9 10 6 O 0.000000 7 C 3.406630 0.000000 8 O 4.437320 1.220482 0.000000 9 O 2.233932 1.409634 2.233777 0.000000 10 C 3.371433 3.761614 4.829893 3.703236 0.000000 11 C 4.525614 4.179503 5.161016 4.534881 1.394362 12 C 5.166285 3.780517 4.522100 4.536298 2.393897 13 C 4.839565 2.826534 3.365136 3.707089 2.710961 14 C 4.343572 2.939855 3.463291 3.343908 2.519247 15 C 3.477921 3.478451 4.328048 3.341177 1.489784 16 H 3.106844 4.451054 5.590622 4.098274 1.102230 17 H 5.118176 5.088052 6.108361 5.408287 2.172950 18 H 6.111301 4.492188 5.118053 5.410143 3.394710 19 H 5.600186 2.952174 3.103968 4.104369 3.801457 20 H 4.182146 2.411103 2.682598 2.757235 3.295290 21 H 4.304174 4.565037 5.329717 4.383429 2.117984 22 H 2.700630 3.318885 4.163878 2.751775 2.154644 23 H 5.346394 3.963049 4.289494 4.386711 3.257998 11 12 13 14 15 11 C 0.000000 12 C 1.396807 0.000000 13 C 2.393990 1.394383 0.000000 14 C 2.889251 2.494281 1.489703 0.000000 15 C 2.494196 2.889108 2.518924 1.522138 0.000000 16 H 2.172212 3.396788 3.801491 3.507083 2.206108 17 H 1.099471 2.171185 3.394863 3.983764 3.471316 18 H 2.171167 1.099470 2.172922 3.471416 3.983684 19 H 3.396869 2.172220 1.102235 2.206014 3.506776 20 H 3.838747 3.396108 2.154933 1.124160 2.180028 21 H 2.974907 3.465449 3.258132 2.170215 1.126166 22 H 3.395651 3.838014 3.294404 2.179734 1.123937 23 H 3.464996 2.974809 2.117994 1.126171 2.170108 16 17 18 19 20 16 H 0.000000 17 H 2.516120 0.000000 18 H 4.310707 2.509415 0.000000 19 H 4.882508 4.310873 2.516045 0.000000 20 H 4.170195 4.935979 4.313976 2.489365 0.000000 21 H 2.592759 3.809416 4.493215 4.214617 2.902241 22 H 2.489374 4.313652 4.935191 4.169243 2.291773 23 H 4.214380 4.492469 3.809557 2.593112 1.800527 21 22 23 21 H 0.000000 22 H 1.800389 0.000000 23 H 2.260863 2.902251 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 0.294736 -0.708126 -1.098942 2 6 0 0.289362 0.701934 -1.102749 3 1 0 -0.062600 -1.353975 -1.904448 4 1 0 -0.069144 1.339828 -1.914117 5 6 0 1.429816 -1.136580 -0.237332 6 8 0 1.897230 -2.212803 0.098631 7 6 0 1.418770 1.143027 -0.239911 8 8 0 1.873890 2.224455 0.096180 9 8 0 2.075413 0.007001 0.275194 10 6 0 -1.364041 -1.359068 0.141168 11 6 0 -2.303929 -0.710176 -0.658703 12 6 0 -2.309830 0.686600 -0.665967 13 6 0 -1.375985 1.351832 0.127571 14 6 0 -0.967724 0.765936 1.434960 15 6 0 -0.960791 -0.756168 1.442458 16 1 0 -1.200451 -2.444662 0.043007 17 1 0 -2.910959 -1.272835 -1.382419 18 1 0 -2.921142 1.236524 -1.395842 19 1 0 -1.221761 2.437737 0.018258 20 1 0 0.041419 1.156985 1.739010 21 1 0 -1.685541 -1.125081 2.221491 22 1 0 0.051898 -1.134739 1.749672 23 1 0 -1.696277 1.135728 2.210024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201072 0.8813093 0.6757094 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 424.7735900495 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= 12.518834 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390421 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276830 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411713 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373699 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.374057 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.522D-04 DiagD=F ESCF= -1.374267 Diff=-0.210D-03 RMSDP= 0.154D-04. It= 8 PL= 0.224D-04 DiagD=F ESCF= -1.374175 Diff= 0.921D-04 RMSDP= 0.111D-04. It= 9 PL= 0.167D-04 DiagD=F ESCF= -1.374177 Diff=-0.195D-05 RMSDP= 0.166D-04. It= 10 PL= 0.805D-05 DiagD=F ESCF= -1.374180 Diff=-0.309D-05 RMSDP= 0.420D-05. It= 11 PL= 0.735D-05 DiagD=F ESCF= -1.374179 Diff= 0.972D-06 RMSDP= 0.318D-05. 3-point extrapolation. It= 12 PL= 0.536D-05 DiagD=F ESCF= -1.374179 Diff=-0.159D-06 RMSDP= 0.910D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374179 Diff=-0.566D-07 RMSDP= 0.360D-05. It= 14 PL= 0.556D-05 DiagD=F ESCF= -1.374179 Diff= 0.116D-06 RMSDP= 0.273D-05. It= 15 PL= 0.441D-05 DiagD=F ESCF= -1.374179 Diff=-0.117D-06 RMSDP= 0.909D-05. It= 16 PL= 0.709D-06 DiagD=F ESCF= -1.374180 Diff=-0.725D-06 RMSDP= 0.131D-06. It= 17 PL= 0.395D-06 DiagD=F ESCF= -1.374179 Diff= 0.566D-06 RMSDP= 0.965D-07. Energy= -0.050501144991 NIter= 18. Dipole moment= -2.073608 -0.008126 -0.700281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025055 0.000026084 0.000070207 2 6 -0.000039785 -0.000015142 -0.000053935 3 1 0.000026627 -0.000002103 -0.000026678 4 1 0.000034791 -0.000024321 0.000080729 5 6 0.000051038 -0.000004560 0.000055076 6 8 0.000017947 0.000004306 0.000065830 7 6 -0.000025751 0.000027434 -0.000179008 8 8 0.000082275 -0.000044219 -0.000025057 9 8 -0.000027756 0.000007451 -0.000044106 10 6 -0.000022708 0.000006679 0.000058752 11 6 0.000029227 -0.000016389 -0.000040400 12 6 -0.000027123 -0.000022781 -0.000016093 13 6 -0.000009523 0.000016252 -0.000026127 14 6 -0.000065515 -0.000030888 0.000085632 15 6 0.000023506 0.000009392 -0.000012437 16 1 0.000000159 -0.000002537 0.000000296 17 1 0.000003438 -0.000000994 -0.000016528 18 1 -0.000002682 0.000003481 0.000005469 19 1 0.000002924 -0.000001795 0.000000756 20 1 -0.000009612 0.000091293 0.000077938 21 1 -0.000003674 -0.000001825 -0.000000002 22 1 -0.000027657 -0.000013302 -0.000055664 23 1 0.000014909 -0.000011514 -0.000004649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179008 RMS 0.000041459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128550 RMS 0.000034598 Search for a saddle point. Step number 53 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.09650 0.00214 0.00908 0.01010 0.01437 Eigenvalues --- 0.01489 0.01675 0.02002 0.02118 0.02258 Eigenvalues --- 0.02655 0.03066 0.03801 0.03881 0.04393 Eigenvalues --- 0.05437 0.06209 0.06887 0.07480 0.07987 Eigenvalues --- 0.08273 0.08665 0.09564 0.10343 0.11001 Eigenvalues --- 0.11132 0.11306 0.11473 0.11661 0.14739 Eigenvalues --- 0.15610 0.16503 0.17532 0.18348 0.21809 Eigenvalues --- 0.23447 0.25498 0.27214 0.29056 0.32357 Eigenvalues --- 0.33054 0.33645 0.35085 0.35240 0.35884 Eigenvalues --- 0.36721 0.37064 0.37648 0.39152 0.41502 Eigenvalues --- 0.43057 0.44654 0.46724 0.49880 0.52292 Eigenvalues --- 0.62028 0.69804 0.75151 0.84402 1.08675 Eigenvalues --- 1.20917 1.25490 1.697641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17180 -0.00758 0.00709 0.00204 -0.00465 R6 R7 R8 R9 R10 1 0.26545 0.31141 -0.00538 0.01187 0.04473 R11 R12 R13 R14 R15 1 -0.00493 -0.00332 -0.01001 -0.13489 -0.01709 R16 R17 R18 R19 R20 1 -0.00538 0.15258 0.00070 -0.13036 0.00132 R21 R22 R23 R24 R25 1 -0.03426 -0.00429 0.01723 0.01922 0.00570 R26 R27 A1 A2 A3 1 0.00620 -0.00411 0.07471 0.02545 0.01432 A4 A5 A6 A7 A8 1 0.03645 0.04022 0.04924 0.02179 -0.03224 A9 A10 A11 A12 A13 1 0.01059 0.02151 -0.03182 -0.02558 0.01031 A14 A15 A16 A17 A18 1 -0.00431 0.03642 -0.00074 -0.01488 0.04200 A19 A20 A21 A22 A23 1 0.03894 0.04136 0.01787 -0.05697 0.05756 A24 A25 A26 A27 A28 1 -0.06115 0.00936 -0.00646 0.03496 0.02938 A29 A30 A31 A32 A33 1 0.04543 0.07674 -0.05996 -0.03342 -0.03612 A34 A35 A36 A37 A38 1 0.00263 0.05559 -0.04107 0.03090 -0.04467 A39 A40 A41 D1 D2 1 -0.00440 -0.00204 0.13693 -0.00656 -0.27368 D3 D4 D5 D6 D7 1 0.22553 -0.04159 -0.04257 0.00421 0.19450 D8 D9 D10 D11 D12 1 0.24128 0.06766 0.06595 0.03744 -0.17747 D13 D14 D15 D16 D17 1 -0.17918 -0.20769 0.03740 0.07438 -0.06330 D18 D19 D20 D21 D22 1 -0.06468 -0.07728 -0.07780 -0.05692 -0.04768 D23 D24 D25 D26 D27 1 -0.15796 -0.14844 0.03612 0.04564 0.16442 D28 D29 D30 D31 D32 1 0.11448 0.10527 -0.02243 -0.07237 -0.08158 D33 D34 D35 D36 D37 1 -0.02893 0.01056 -0.04590 -0.00642 0.19531 D38 D39 D40 D41 D42 1 0.02621 0.16275 -0.00636 -0.17535 -0.12647 D43 D44 D45 D46 D47 1 -0.11681 -0.01204 0.03685 0.04650 -0.00278 D48 D49 D50 D51 D52 1 0.04452 0.07528 -0.11126 -0.06396 -0.03319 D53 D54 D55 D56 D57 1 -0.07463 -0.02733 0.00343 -0.08830 0.00113 D58 1 -0.05779 RFO step: Lambda0=6.737294056D-10 Lambda=-5.32331466D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077220 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000111 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 2.66466 -0.00004 0.00000 0.00006 0.00006 2.66471 R2 2.06461 0.00000 0.00000 -0.00003 -0.00003 2.06457 R3 2.81204 0.00000 0.00000 0.00006 0.00006 2.81210 R4 2.06470 -0.00001 0.00000 -0.00007 -0.00007 2.06463 R5 2.81221 -0.00003 0.00000 -0.00004 -0.00005 2.81217 R6 4.58169 -0.00002 0.00000 0.00016 0.00016 4.58184 R7 4.58096 -0.00002 0.00000 -0.00167 -0.00167 4.57929 R8 2.30640 -0.00002 0.00000 0.00001 0.00001 2.30640 R9 2.66395 0.00000 0.00000 -0.00006 -0.00006 2.66389 R10 4.56940 -0.00004 0.00000 -0.00287 -0.00287 4.56654 R11 2.30638 0.00010 0.00000 0.00002 0.00002 2.30640 R12 2.66382 -0.00001 0.00000 -0.00001 -0.00001 2.66381 R13 4.55632 0.00013 0.00000 0.00327 0.00327 4.55959 R14 2.63496 -0.00001 0.00000 0.00003 0.00003 2.63499 R15 2.81528 -0.00002 0.00000 -0.00001 -0.00001 2.81527 R16 2.08291 0.00000 0.00000 0.00001 0.00001 2.08293 R17 2.63958 -0.00002 0.00000 -0.00009 -0.00009 2.63949 R18 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R19 2.63500 -0.00001 0.00000 0.00005 0.00005 2.63506 R20 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R21 2.81513 0.00000 0.00000 0.00004 0.00004 2.81517 R22 2.08292 0.00000 0.00000 0.00002 0.00002 2.08294 R23 2.87642 0.00001 0.00000 -0.00010 -0.00010 2.87632 R24 2.12436 -0.00002 0.00000 -0.00012 -0.00012 2.12424 R25 2.12815 0.00000 0.00000 0.00005 0.00005 2.12820 R26 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R27 2.12393 0.00003 0.00000 0.00004 0.00004 2.12397 A1 2.19926 0.00000 0.00000 0.00003 0.00003 2.19929 A2 1.86752 -0.00003 0.00000 0.00000 0.00000 1.86753 A3 2.10153 0.00004 0.00000 -0.00003 -0.00003 2.10150 A4 2.19825 0.00004 0.00000 0.00024 0.00024 2.19849 A5 1.86705 0.00002 0.00000 -0.00005 -0.00005 1.86700 A6 2.10196 -0.00005 0.00000 -0.00005 -0.00005 2.10192 A7 2.35378 -0.00002 0.00000 -0.00005 -0.00005 2.35373 A8 1.90315 0.00003 0.00000 -0.00001 -0.00001 1.90315 A9 2.02624 -0.00001 0.00000 0.00006 0.00006 2.02630 A10 2.35364 -0.00004 0.00000 -0.00002 -0.00002 2.35362 A11 1.90342 0.00001 0.00000 0.00006 0.00006 1.90348 A12 1.61486 -0.00007 0.00000 -0.00040 -0.00040 1.61446 A13 2.02611 0.00003 0.00000 -0.00003 -0.00003 2.02608 A14 1.55267 0.00009 0.00000 -0.00021 -0.00021 1.55247 A15 1.54164 -0.00007 0.00000 0.00086 0.00086 1.54251 A16 1.88344 -0.00004 0.00000 0.00000 0.00000 1.88344 A17 2.08885 0.00001 0.00000 0.00026 0.00026 2.08911 A18 2.10285 0.00000 0.00000 -0.00006 -0.00006 2.10279 A19 2.02216 0.00000 0.00000 -0.00002 -0.00002 2.02214 A20 2.06143 0.00001 0.00000 0.00004 0.00004 2.06147 A21 2.10784 0.00000 0.00000 -0.00004 -0.00004 2.10781 A22 2.10132 -0.00001 0.00000 0.00001 0.00001 2.10133 A23 2.06154 0.00000 0.00000 -0.00006 -0.00006 2.06147 A24 2.10129 -0.00001 0.00000 0.00000 0.00000 2.10129 A25 2.10777 0.00000 0.00000 0.00005 0.00005 2.10781 A26 2.08904 0.00000 0.00000 -0.00007 -0.00007 2.08897 A27 2.10282 0.00001 0.00000 0.00000 0.00000 2.10282 A28 2.02212 0.00000 0.00000 -0.00007 -0.00007 2.02205 A29 1.98107 0.00000 0.00000 -0.00007 -0.00007 1.98100 A30 1.92471 -0.00002 0.00000 0.00009 0.00009 1.92480 A31 1.87294 0.00002 0.00000 -0.00013 -0.00013 1.87281 A32 1.92030 0.00000 0.00000 0.00025 0.00025 1.92055 A33 1.90489 -0.00001 0.00000 0.00002 0.00002 1.90491 A34 1.85498 0.00001 0.00000 -0.00019 -0.00019 1.85478 A35 1.98138 0.00000 0.00000 0.00006 0.00006 1.98144 A36 1.87284 0.00001 0.00000 0.00012 0.00012 1.87295 A37 1.92445 -0.00002 0.00000 -0.00011 -0.00011 1.92434 A38 1.90504 -0.00001 0.00000 0.00002 0.00002 1.90506 A39 1.92013 0.00002 0.00000 -0.00006 -0.00006 1.92007 A40 1.85504 0.00000 0.00000 -0.00003 -0.00003 1.85501 A41 1.86377 0.00006 0.00000 -0.00101 -0.00101 1.86276 D1 -0.00495 0.00003 0.00000 0.00040 0.00040 -0.00455 D2 -2.64240 0.00001 0.00000 0.00015 0.00015 -2.64225 D3 2.63445 0.00004 0.00000 0.00039 0.00039 2.63485 D4 -0.00300 0.00002 0.00000 0.00014 0.00014 -0.00286 D5 -3.12441 -0.00004 0.00000 0.00003 0.00003 -3.12437 D6 0.01327 -0.00003 0.00000 -0.00003 -0.00003 0.01324 D7 -0.45125 -0.00004 0.00000 0.00005 0.00005 -0.45120 D8 2.68643 -0.00002 0.00000 -0.00002 -0.00002 2.68641 D9 3.13075 0.00003 0.00000 -0.00029 -0.00029 3.13046 D10 -0.00820 -0.00001 0.00000 -0.00021 -0.00021 -0.00840 D11 -1.56336 0.00008 0.00000 -0.00098 -0.00098 -1.56434 D12 0.45989 -0.00002 0.00000 -0.00063 -0.00063 0.45926 D13 -2.67906 -0.00006 0.00000 -0.00054 -0.00054 -2.67960 D14 2.04896 0.00004 0.00000 -0.00132 -0.00132 2.04765 D15 -0.01838 0.00002 0.00000 -0.00010 -0.00010 -0.01848 D16 3.12012 0.00003 0.00000 -0.00015 -0.00015 3.11997 D17 0.01651 0.00000 0.00000 0.00019 0.00019 0.01670 D18 -3.12300 -0.00004 0.00000 0.00026 0.00026 -3.12274 D19 1.62386 -0.00010 0.00000 0.00006 0.00006 1.62392 D20 0.07277 0.00011 0.00000 0.00148 0.00148 0.07425 D21 2.42642 0.00007 0.00000 0.00144 0.00144 2.42786 D22 -1.82978 0.00010 0.00000 0.00139 0.00139 -1.82839 D23 0.60030 -0.00003 0.00000 -0.00047 -0.00047 0.59982 D24 -2.71043 -0.00002 0.00000 -0.00041 -0.00041 -2.71085 D25 -2.94872 0.00000 0.00000 0.00001 0.00001 -2.94871 D26 0.02374 0.00000 0.00000 0.00007 0.00007 0.02381 D27 -0.57402 0.00003 0.00000 0.00135 0.00135 -0.57267 D28 1.53241 0.00002 0.00000 0.00149 0.00149 1.53390 D29 -2.73755 0.00001 0.00000 0.00146 0.00146 -2.73609 D30 2.95680 0.00001 0.00000 0.00089 0.00089 2.95769 D31 -1.21995 0.00000 0.00000 0.00103 0.00103 -1.21891 D32 0.79327 -0.00001 0.00000 0.00101 0.00101 0.79428 D33 -0.00057 0.00001 0.00000 -0.00009 -0.00009 -0.00066 D34 2.97252 0.00001 0.00000 -0.00022 -0.00022 2.97230 D35 -2.97368 0.00000 0.00000 -0.00015 -0.00015 -2.97383 D36 -0.00059 0.00001 0.00000 -0.00028 -0.00028 -0.00087 D37 -0.59974 0.00001 0.00000 -0.00021 -0.00021 -0.59995 D38 2.94894 0.00000 0.00000 0.00022 0.00022 2.94916 D39 2.71101 0.00001 0.00000 -0.00007 -0.00007 2.71093 D40 -0.02350 0.00000 0.00000 0.00036 0.00036 -0.02314 D41 0.57433 -0.00001 0.00000 0.00110 0.00110 0.57542 D42 2.73805 -0.00003 0.00000 0.00145 0.00145 2.73950 D43 -1.53180 -0.00002 0.00000 0.00120 0.00120 -1.53060 D44 -2.95617 0.00000 0.00000 0.00070 0.00070 -2.95547 D45 -0.79245 -0.00001 0.00000 0.00105 0.00105 -0.79139 D46 1.22089 0.00000 0.00000 0.00080 0.00080 1.22169 D47 -0.00034 -0.00001 0.00000 -0.00155 -0.00155 -0.00189 D48 -2.08852 -0.00001 0.00000 -0.00176 -0.00176 -2.09028 D49 2.16554 -0.00002 0.00000 -0.00170 -0.00170 2.16385 D50 -2.16646 0.00002 0.00000 -0.00182 -0.00182 -2.16828 D51 2.02854 0.00001 0.00000 -0.00202 -0.00202 2.02652 D52 -0.00058 0.00001 0.00000 -0.00196 -0.00196 -0.00254 D53 2.08767 0.00001 0.00000 -0.00174 -0.00174 2.08593 D54 -0.00051 0.00001 0.00000 -0.00194 -0.00194 -0.00246 D55 -2.02963 0.00001 0.00000 -0.00189 -0.00189 -2.03152 D56 -0.74267 0.00007 0.00000 -0.00125 -0.00125 -0.74392 D57 1.45577 0.00006 0.00000 -0.00109 -0.00109 1.45468 D58 -2.76728 0.00005 0.00000 -0.00104 -0.00104 -2.76832 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003268 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-2.658349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726252 1.341307 -0.216177 2 6 0 0.682140 1.310874 -0.278645 3 1 0 -1.365413 2.169617 -0.530802 4 1 0 1.325176 2.110402 -0.654056 5 6 0 -1.197903 -0.064343 -0.343221 6 8 0 -2.291004 -0.606638 -0.368869 7 6 0 1.079089 -0.114215 -0.440187 8 8 0 2.141344 -0.704241 -0.554612 9 8 0 -0.080450 -0.915508 -0.461459 10 6 0 -1.275036 1.719625 1.849966 11 6 0 -0.592562 2.935230 1.878607 12 6 0 0.802461 2.908522 1.814318 13 6 0 1.432534 1.667718 1.726002 14 6 0 0.847180 0.491326 2.427960 15 6 0 -0.673105 0.519859 2.496245 16 1 0 -2.368797 1.695521 1.715676 17 1 0 -1.135420 3.887261 1.790358 18 1 0 1.370794 3.839196 1.674042 19 1 0 2.507691 1.601952 1.492218 20 1 0 1.193209 -0.462737 1.944614 21 1 0 -0.994449 0.523913 3.575582 22 1 0 -1.096078 -0.418628 2.045004 23 1 0 1.263793 0.484143 3.474238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410106 0.000000 3 H 1.092526 2.234613 0.000000 4 H 2.234190 1.092553 2.694061 0.000000 5 C 1.488102 2.330227 2.248071 3.345454 0.000000 6 O 2.503249 3.539009 2.930961 4.532151 1.220496 7 C 2.329803 1.488135 3.346594 2.248382 2.279602 8 O 3.538631 2.503222 4.533979 2.932274 3.406571 9 O 2.360178 2.360454 3.342744 3.342007 1.409669 10 C 2.170999 2.920377 2.424607 3.630969 2.828173 11 C 2.635638 2.986157 2.643618 3.282140 3.781586 12 C 2.985974 2.635802 3.277995 2.646337 4.182625 13 C 2.922150 2.170032 3.629542 2.423257 3.768410 14 C 3.192118 2.832774 4.057893 3.514073 3.488635 15 C 2.834578 3.187853 3.516248 4.055533 2.946060 16 H 2.560367 3.665173 2.505636 4.408310 2.950791 17 H 3.267335 3.771215 2.896719 3.897039 4.491239 18 H 3.769613 3.267972 3.890457 2.900147 5.089712 19 H 3.666734 2.559945 4.406335 2.502670 4.458340 20 H 3.407040 2.889596 4.427586 3.659446 3.333215 21 H 3.888123 4.276134 4.439408 5.078134 3.967928 22 H 2.889132 3.398910 3.661466 4.420791 2.416507 23 H 4.279506 3.886635 5.078768 4.437488 4.575344 6 7 8 9 10 6 O 0.000000 7 C 3.406625 0.000000 8 O 4.437312 1.220495 0.000000 9 O 2.233948 1.409629 2.233759 0.000000 10 C 3.371487 3.761606 4.829987 3.703195 0.000000 11 C 4.525559 4.179754 5.161448 4.535015 1.394377 12 C 5.166448 3.781039 4.522885 4.536728 2.393897 13 C 4.840033 2.827116 3.365977 3.707717 2.710903 14 C 4.344649 2.940532 3.464098 3.344910 2.519245 15 C 3.477854 3.477767 4.327502 3.340589 1.489777 16 H 3.106657 4.450934 5.590567 4.098039 1.102238 17 H 5.117887 5.088338 6.108842 5.408348 2.172945 18 H 6.111276 4.492718 5.118932 5.410516 3.394694 19 H 5.600802 2.953019 3.105197 4.105232 3.801428 20 H 4.184812 2.412833 2.683917 2.759782 3.296043 21 H 4.303242 4.564336 5.329171 4.382354 2.118066 22 H 2.699996 3.316654 4.161788 2.749682 2.154575 23 H 5.347509 3.964198 4.291152 4.388135 3.257350 11 12 13 14 15 11 C 0.000000 12 C 1.396759 0.000000 13 C 2.393927 1.394412 0.000000 14 C 2.889172 2.494271 1.489725 0.000000 15 C 2.494390 2.889295 2.518843 1.522085 0.000000 16 H 2.172197 3.396761 3.801447 3.507128 2.206092 17 H 1.099475 2.171149 3.394834 3.983668 3.471513 18 H 2.171121 1.099470 2.172977 3.471426 3.983910 19 H 3.396836 2.172252 1.102244 2.205991 3.506630 20 H 3.839208 3.396328 2.154972 1.124098 2.180120 21 H 2.975850 3.466597 3.258754 2.170183 1.126165 22 H 3.395524 3.837655 3.293703 2.179662 1.123959 23 H 3.464090 2.974184 2.117935 1.126195 2.170097 16 17 18 19 20 16 H 0.000000 17 H 2.516053 0.000000 18 H 4.310640 2.509371 0.000000 19 H 4.882502 4.310891 2.516119 0.000000 20 H 4.171136 4.936475 4.314090 2.489068 0.000000 21 H 2.592440 3.810381 4.494588 4.215157 2.901618 22 H 2.489558 4.313592 4.934789 4.168389 2.291912 23 H 4.213750 4.491423 3.809007 2.593295 1.800365 21 22 23 21 H 0.000000 22 H 1.800384 0.000000 23 H 2.260865 2.902877 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 0.294821 -0.708147 -1.098711 2 6 0 0.289189 0.701943 -1.102509 3 1 0 -0.062471 -1.354073 -1.904151 4 1 0 -0.069772 1.339962 -1.913528 5 6 0 1.430102 -1.136411 -0.237216 6 8 0 1.897724 -2.212584 0.098630 7 6 0 1.418738 1.143161 -0.239960 8 8 0 1.873930 2.224663 0.095840 9 8 0 2.075555 0.007265 0.275194 10 6 0 -1.363700 -1.359249 0.141697 11 6 0 -2.303791 -0.711010 -0.658491 12 6 0 -2.310227 0.685712 -0.666364 13 6 0 -1.376695 1.351584 0.127058 14 6 0 -0.968677 0.766379 1.434857 15 6 0 -0.960033 -0.755663 1.442532 16 1 0 -1.199756 -2.444833 0.043935 17 1 0 -2.910613 -1.274224 -1.381956 18 1 0 -2.921557 1.235081 -1.396640 19 1 0 -1.222970 2.437542 0.017484 20 1 0 0.039578 1.158843 1.739796 21 1 0 -1.683544 -1.125311 2.222365 22 1 0 0.053423 -1.133009 1.748798 23 1 0 -1.698349 1.135467 2.209240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201597 0.8812030 0.6756377 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 424.7673096882 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= 12.518435 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390476 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276843 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411722 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373708 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374066 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.517D-04 DiagD=F ESCF= -1.374277 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374185 Diff= 0.923D-04 RMSDP= 0.111D-04. It= 9 PL= 0.163D-04 DiagD=F ESCF= -1.374187 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374190 Diff=-0.315D-05 RMSDP= 0.423D-05. It= 11 PL= 0.728D-05 DiagD=F ESCF= -1.374189 Diff= 0.997D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.534D-05 DiagD=F ESCF= -1.374189 Diff=-0.161D-06 RMSDP= 0.916D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374189 Diff=-0.572D-07 RMSDP= 0.362D-05. It= 14 PL= 0.552D-05 DiagD=F ESCF= -1.374189 Diff= 0.117D-06 RMSDP= 0.275D-05. It= 15 PL= 0.439D-05 DiagD=F ESCF= -1.374189 Diff=-0.118D-06 RMSDP= 0.916D-05. It= 16 PL= 0.703D-06 DiagD=F ESCF= -1.374190 Diff=-0.736D-06 RMSDP= 0.135D-06. It= 17 PL= 0.382D-06 DiagD=F ESCF= -1.374189 Diff= 0.576D-06 RMSDP= 0.997D-07. Energy= -0.050501508122 NIter= 18. Dipole moment= -2.073862 -0.008439 -0.699973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002138 0.000016557 0.000069601 2 6 -0.000081474 -0.000013975 -0.000031572 3 1 0.000022557 0.000006455 -0.000028392 4 1 0.000030070 -0.000004809 0.000033267 5 6 0.000040005 0.000030934 0.000033212 6 8 0.000024866 0.000003187 0.000067860 7 6 0.000021516 -0.000004325 -0.000149738 8 8 0.000059677 -0.000030963 -0.000016384 9 8 -0.000024035 -0.000005095 -0.000049749 10 6 -0.000017497 0.000014431 0.000025440 11 6 -0.000025316 -0.000035275 -0.000019384 12 6 0.000014855 -0.000050199 -0.000035047 13 6 0.000007491 0.000005465 0.000003237 14 6 -0.000024157 0.000021078 0.000110643 15 6 -0.000004374 -0.000003410 0.000000340 16 1 0.000002682 -0.000002922 0.000005366 17 1 0.000001440 -0.000002489 -0.000014860 18 1 0.000002513 0.000000266 0.000011156 19 1 -0.000004318 0.000002684 -0.000005487 20 1 -0.000022283 0.000071599 0.000026759 21 1 -0.000002761 0.000003385 -0.000001266 22 1 -0.000031726 -0.000015074 -0.000031853 23 1 0.000008133 -0.000007503 -0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149738 RMS 0.000035303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118145 RMS 0.000035131 Search for a saddle point. Step number 54 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Eigenvalues --- -0.09693 0.00250 0.00900 0.01027 0.01419 Eigenvalues --- 0.01499 0.01705 0.01989 0.02088 0.02247 Eigenvalues --- 0.02659 0.03069 0.03810 0.03889 0.04394 Eigenvalues --- 0.05409 0.06205 0.06889 0.07443 0.07983 Eigenvalues --- 0.08270 0.08630 0.09565 0.10338 0.11001 Eigenvalues --- 0.11092 0.11296 0.11468 0.11662 0.14669 Eigenvalues --- 0.15607 0.16389 0.17492 0.18260 0.21804 Eigenvalues --- 0.23228 0.25469 0.27212 0.29054 0.32355 Eigenvalues --- 0.33053 0.33645 0.35076 0.35239 0.35881 Eigenvalues --- 0.36722 0.37063 0.37644 0.39122 0.41500 Eigenvalues --- 0.43037 0.44650 0.46722 0.49867 0.52292 Eigenvalues --- 0.61975 0.69792 0.75132 0.84371 1.08519 Eigenvalues --- 1.20905 1.25471 1.684081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17161 -0.00801 0.00712 0.00164 -0.00439 R6 R7 R8 R9 R10 1 0.26332 0.30652 -0.00532 0.01165 0.03283 R11 R12 R13 R14 R15 1 -0.00530 -0.00330 -0.01080 -0.13498 -0.01697 R16 R17 R18 R19 R20 1 -0.00528 0.15245 0.00070 -0.13035 0.00130 R21 R22 R23 R24 R25 1 -0.03383 -0.00429 0.01727 0.01914 0.00551 R26 R27 A1 A2 A3 1 0.00603 -0.00358 0.07427 0.02577 0.01510 A4 A5 A6 A7 A8 1 0.03696 0.03972 0.04933 0.02183 -0.03234 A9 A10 A11 A12 A13 1 0.01064 0.02151 -0.03158 -0.02707 0.01008 A14 A15 A16 A17 A18 1 -0.00217 0.03618 -0.00078 -0.01389 0.04145 A19 A20 A21 A22 A23 1 0.03885 0.04127 0.01774 -0.05658 0.05725 A24 A25 A26 A27 A28 1 -0.06098 0.00928 -0.00589 0.03425 0.02867 A29 A30 A31 A32 A33 1 0.04502 0.07437 -0.05968 -0.03231 -0.03542 A34 A35 A36 A37 A38 1 0.00340 0.05546 -0.04025 0.03012 -0.04412 A39 A40 A41 D1 D2 1 -0.00457 -0.00232 0.13845 -0.00650 -0.27397 D3 D4 D5 D6 D7 1 0.22720 -0.04028 -0.03875 0.00631 0.19940 D8 D9 D10 D11 D12 1 0.24446 0.06259 0.06164 0.03389 -0.18298 D13 D14 D15 D16 D17 1 -0.18393 -0.21168 0.03261 0.06822 -0.05769 D18 D19 D20 D21 D22 1 -0.05847 -0.07336 -0.07262 -0.05166 -0.04273 D23 D24 D25 D26 D27 1 -0.15878 -0.14809 0.03649 0.04718 0.16708 D28 D29 D30 D31 D32 1 0.11833 0.10886 -0.02078 -0.06954 -0.07900 D33 D34 D35 D36 D37 1 -0.02956 0.00844 -0.04764 -0.00964 0.19553 D38 D39 D40 D41 D42 1 0.02910 0.16444 -0.00199 -0.17369 -0.12544 D43 D44 D45 D46 D47 1 -0.11597 -0.01295 0.03530 0.04477 -0.00573 D48 D49 D50 D51 D52 1 0.04023 0.07109 -0.11168 -0.06572 -0.03487 D53 D54 D55 D56 D57 1 -0.07699 -0.03103 -0.00017 -0.09234 -0.00429 D58 1 -0.06136 RFO step: Lambda0=2.870638748D-09 Lambda=-3.28681618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052410 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66471 -0.00008 0.00000 -0.00001 -0.00001 2.66470 R2 2.06457 0.00001 0.00000 0.00002 0.00002 2.06459 R3 2.81210 -0.00001 0.00000 -0.00005 -0.00005 2.81205 R4 2.06463 0.00000 0.00000 0.00001 0.00001 2.06464 R5 2.81217 0.00000 0.00000 0.00004 0.00004 2.81220 R6 4.58184 -0.00002 0.00000 -0.00005 -0.00005 4.58179 R7 4.57929 0.00000 0.00000 -0.00104 -0.00104 4.57825 R8 2.30640 -0.00003 0.00000 0.00000 0.00000 2.30641 R9 2.66389 0.00002 0.00000 0.00000 0.00000 2.66389 R10 4.56654 -0.00002 0.00000 -0.00207 -0.00207 4.56447 R11 2.30640 0.00007 0.00000 0.00001 0.00001 2.30641 R12 2.66381 -0.00001 0.00000 0.00000 0.00000 2.66381 R13 4.55959 0.00011 0.00000 0.00204 0.00204 4.56164 R14 2.63499 -0.00003 0.00000 -0.00003 -0.00003 2.63496 R15 2.81527 -0.00003 0.00000 0.00000 0.00000 2.81527 R16 2.08293 0.00000 0.00000 0.00000 0.00000 2.08292 R17 2.63949 0.00003 0.00000 0.00004 0.00004 2.63953 R18 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R19 2.63506 -0.00004 0.00000 -0.00001 -0.00001 2.63505 R20 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R21 2.81517 -0.00003 0.00000 0.00001 0.00001 2.81519 R22 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 R23 2.87632 0.00004 0.00000 0.00002 0.00002 2.87634 R24 2.12424 -0.00001 0.00000 -0.00001 -0.00001 2.12423 R25 2.12820 0.00000 0.00000 -0.00001 -0.00001 2.12819 R26 2.12814 0.00000 0.00000 -0.00002 -0.00002 2.12813 R27 2.12397 0.00003 0.00000 0.00002 0.00002 2.12399 A1 2.19929 0.00000 0.00000 0.00000 0.00000 2.19928 A2 1.86753 -0.00003 0.00000 0.00001 0.00001 1.86754 A3 2.10150 0.00004 0.00000 0.00004 0.00004 2.10154 A4 2.19849 0.00002 0.00000 0.00019 0.00019 2.19868 A5 1.86700 0.00004 0.00000 0.00000 0.00000 1.86701 A6 2.10192 -0.00005 0.00000 -0.00021 -0.00021 2.10171 A7 2.35373 -0.00002 0.00000 0.00003 0.00003 2.35377 A8 1.90315 0.00004 0.00000 0.00000 0.00000 1.90315 A9 2.02630 -0.00002 0.00000 -0.00004 -0.00004 2.02626 A10 2.35362 -0.00004 0.00000 0.00003 0.00003 2.35366 A11 1.90348 0.00000 0.00000 -0.00003 -0.00003 1.90345 A12 1.61446 -0.00004 0.00000 -0.00046 -0.00046 1.61400 A13 2.02608 0.00004 0.00000 0.00000 0.00000 2.02607 A14 1.55247 0.00008 0.00000 0.00008 0.00008 1.55255 A15 1.54251 -0.00008 0.00000 0.00053 0.00053 1.54303 A16 1.88344 -0.00005 0.00000 0.00001 0.00001 1.88345 A17 2.08911 -0.00001 0.00000 0.00016 0.00016 2.08927 A18 2.10279 0.00001 0.00000 0.00001 0.00001 2.10280 A19 2.02214 0.00000 0.00000 -0.00011 -0.00011 2.02203 A20 2.06147 0.00001 0.00000 0.00003 0.00003 2.06150 A21 2.10781 -0.00001 0.00000 -0.00001 -0.00001 2.10780 A22 2.10133 -0.00001 0.00000 0.00000 0.00000 2.10133 A23 2.06147 0.00001 0.00000 0.00000 0.00000 2.06148 A24 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A25 2.10781 -0.00001 0.00000 -0.00001 -0.00001 2.10780 A26 2.08897 -0.00002 0.00000 -0.00009 -0.00009 2.08888 A27 2.10282 0.00001 0.00000 -0.00006 -0.00006 2.10276 A28 2.02205 0.00001 0.00000 -0.00002 -0.00002 2.02203 A29 1.98100 0.00002 0.00000 -0.00002 -0.00002 1.98098 A30 1.92480 -0.00003 0.00000 -0.00019 -0.00019 1.92461 A31 1.87281 0.00002 0.00000 -0.00002 -0.00002 1.87279 A32 1.92055 -0.00002 0.00000 0.00017 0.00017 1.92072 A33 1.90491 -0.00002 0.00000 0.00003 0.00003 1.90494 A34 1.85478 0.00003 0.00000 0.00003 0.00003 1.85481 A35 1.98144 -0.00001 0.00000 0.00005 0.00005 1.98149 A36 1.87295 0.00001 0.00000 0.00007 0.00007 1.87302 A37 1.92434 -0.00002 0.00000 -0.00010 -0.00010 1.92424 A38 1.90506 -0.00001 0.00000 0.00007 0.00007 1.90513 A39 1.92007 0.00003 0.00000 -0.00004 -0.00004 1.92003 A40 1.85501 0.00000 0.00000 -0.00004 -0.00004 1.85498 A41 1.86276 0.00003 0.00000 -0.00038 -0.00038 1.86238 D1 -0.00455 0.00002 0.00000 0.00008 0.00008 -0.00447 D2 -2.64225 0.00001 0.00000 0.00019 0.00019 -2.64207 D3 2.63485 0.00004 0.00000 0.00018 0.00018 2.63503 D4 -0.00286 0.00002 0.00000 0.00029 0.00029 -0.00257 D5 -3.12437 -0.00004 0.00000 -0.00034 -0.00034 -3.12472 D6 0.01324 -0.00003 0.00000 -0.00020 -0.00020 0.01304 D7 -0.45120 -0.00004 0.00000 -0.00026 -0.00026 -0.45146 D8 2.68641 -0.00002 0.00000 -0.00012 -0.00012 2.68629 D9 3.13046 0.00002 0.00000 -0.00034 -0.00034 3.13012 D10 -0.00840 -0.00001 0.00000 -0.00029 -0.00029 -0.00869 D11 -1.56434 0.00009 0.00000 -0.00068 -0.00068 -1.56502 D12 0.45926 -0.00001 0.00000 -0.00037 -0.00037 0.45889 D13 -2.67960 -0.00005 0.00000 -0.00032 -0.00032 -2.67992 D14 2.04765 0.00005 0.00000 -0.00071 -0.00071 2.04693 D15 -0.01848 0.00002 0.00000 0.00002 0.00002 -0.01846 D16 3.11997 0.00003 0.00000 0.00013 0.00013 3.12010 D17 0.01670 -0.00001 0.00000 0.00016 0.00016 0.01686 D18 -3.12274 -0.00004 0.00000 0.00020 0.00020 -3.12254 D19 1.62392 -0.00008 0.00000 -0.00015 -0.00015 1.62377 D20 0.07425 0.00012 0.00000 0.00102 0.00102 0.07527 D21 2.42786 0.00008 0.00000 0.00105 0.00105 2.42891 D22 -1.82839 0.00012 0.00000 0.00102 0.00102 -1.82737 D23 0.59982 -0.00002 0.00000 -0.00036 -0.00036 0.59946 D24 -2.71085 -0.00002 0.00000 -0.00023 -0.00023 -2.71107 D25 -2.94871 0.00000 0.00000 -0.00020 -0.00020 -2.94891 D26 0.02381 0.00000 0.00000 -0.00007 -0.00007 0.02374 D27 -0.57267 0.00003 0.00000 0.00094 0.00094 -0.57174 D28 1.53390 0.00002 0.00000 0.00110 0.00110 1.53500 D29 -2.73609 0.00001 0.00000 0.00104 0.00104 -2.73505 D30 2.95769 0.00001 0.00000 0.00076 0.00076 2.95846 D31 -1.21891 0.00000 0.00000 0.00093 0.00093 -1.21799 D32 0.79428 -0.00001 0.00000 0.00087 0.00087 0.79515 D33 -0.00066 0.00001 0.00000 -0.00005 -0.00005 -0.00071 D34 2.97230 0.00001 0.00000 -0.00003 -0.00003 2.97227 D35 -2.97383 0.00000 0.00000 -0.00017 -0.00017 -2.97400 D36 -0.00087 0.00001 0.00000 -0.00016 -0.00016 -0.00103 D37 -0.59995 0.00001 0.00000 -0.00012 -0.00012 -0.60007 D38 2.94916 -0.00001 0.00000 0.00036 0.00036 2.94952 D39 2.71093 0.00001 0.00000 -0.00014 -0.00014 2.71079 D40 -0.02314 -0.00001 0.00000 0.00034 0.00034 -0.02280 D41 0.57542 -0.00001 0.00000 0.00071 0.00071 0.57613 D42 2.73950 -0.00004 0.00000 0.00077 0.00077 2.74028 D43 -1.53060 -0.00001 0.00000 0.00070 0.00070 -1.52990 D44 -2.95547 0.00001 0.00000 0.00024 0.00024 -2.95523 D45 -0.79139 -0.00003 0.00000 0.00030 0.00030 -0.79109 D46 1.22169 0.00000 0.00000 0.00023 0.00023 1.22192 D47 -0.00189 -0.00001 0.00000 -0.00105 -0.00105 -0.00294 D48 -2.09028 -0.00001 0.00000 -0.00121 -0.00121 -2.09149 D49 2.16385 -0.00002 0.00000 -0.00119 -0.00119 2.16266 D50 -2.16828 0.00003 0.00000 -0.00092 -0.00092 -2.16920 D51 2.02652 0.00003 0.00000 -0.00108 -0.00108 2.02543 D52 -0.00254 0.00002 0.00000 -0.00105 -0.00105 -0.00360 D53 2.08593 0.00002 0.00000 -0.00107 -0.00107 2.08486 D54 -0.00246 0.00002 0.00000 -0.00123 -0.00123 -0.00369 D55 -2.03152 0.00001 0.00000 -0.00121 -0.00121 -2.03272 D56 -0.74392 0.00008 0.00000 -0.00077 -0.00077 -0.74469 D57 1.45468 0.00007 0.00000 -0.00081 -0.00081 1.45386 D58 -2.76832 0.00006 0.00000 -0.00067 -0.00067 -2.76899 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.629190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726157 1.341382 -0.216076 2 6 0 0.682224 1.310619 -0.278477 3 1 0 -1.365105 2.169892 -0.530637 4 1 0 1.325648 2.109953 -0.653657 5 6 0 -1.198142 -0.064121 -0.343167 6 8 0 -2.291350 -0.606213 -0.368585 7 6 0 1.078836 -0.114537 -0.440436 8 8 0 2.140920 -0.704799 -0.555278 9 8 0 -0.080903 -0.915540 -0.461635 10 6 0 -1.275046 1.719578 1.850054 11 6 0 -0.592644 2.935209 1.878538 12 6 0 0.802397 2.908608 1.814159 13 6 0 1.432569 1.667851 1.725970 14 6 0 0.847347 0.491607 2.428302 15 6 0 -0.672985 0.519665 2.495940 16 1 0 -2.368837 1.695396 1.716031 17 1 0 -1.135582 3.887200 1.790359 18 1 0 1.370657 3.839305 1.673732 19 1 0 2.507789 1.602230 1.492453 20 1 0 1.194075 -0.462468 1.945491 21 1 0 -0.994877 0.522879 3.575108 22 1 0 -1.095453 -0.418663 2.043875 23 1 0 1.263559 0.485125 3.474740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410099 0.000000 3 H 1.092534 2.234612 0.000000 4 H 2.234297 1.092561 2.694231 0.000000 5 C 1.488073 2.330209 2.248074 3.345522 0.000000 6 O 2.503241 3.538999 2.931032 4.532273 1.220498 7 C 2.329815 1.488153 3.346580 2.248273 2.279612 8 O 3.538650 2.503262 4.533946 2.932094 3.406581 9 O 2.360159 2.360444 3.342728 3.341986 1.409670 10 C 2.170992 2.920411 2.424579 3.631056 2.828023 11 C 2.635435 2.986184 2.643205 3.282210 3.781347 12 C 2.985721 2.635741 3.277474 2.646083 4.182503 13 C 2.922024 2.169893 3.629228 2.422707 3.768513 14 C 3.192298 2.832789 4.057943 3.513727 3.489111 15 C 2.834268 3.187411 3.516027 4.055060 2.945695 16 H 2.560617 3.665390 2.506021 4.408684 2.950716 17 H 3.267201 3.771375 2.896351 3.897367 4.490967 18 H 3.769300 3.267921 3.889804 2.899900 5.089533 19 H 3.666814 2.560062 4.406182 2.502204 4.458716 20 H 3.407864 2.889959 4.428310 3.659266 3.334567 21 H 3.887832 4.275900 4.439241 5.078000 3.967211 22 H 2.888169 3.397627 3.660798 4.419537 2.415411 23 H 4.279518 3.886647 5.078519 4.437069 4.575812 6 7 8 9 10 6 O 0.000000 7 C 3.406621 0.000000 8 O 4.437296 1.220500 0.000000 9 O 2.233924 1.409628 2.233759 0.000000 10 C 3.371133 3.761792 4.830326 3.703206 0.000000 11 C 4.525134 4.180004 5.161927 4.535037 1.394362 12 C 5.166199 3.781404 4.523559 4.536912 2.393920 13 C 4.840052 2.827605 3.366797 3.708116 2.710950 14 C 4.345021 2.941199 3.465035 3.345661 2.519292 15 C 3.477385 3.477556 4.327506 3.340303 1.489777 16 H 3.106289 4.451141 5.590857 4.098031 1.102236 17 H 5.117382 5.088614 6.109332 5.408340 2.172925 18 H 6.110972 4.493076 5.119636 5.410672 3.394713 19 H 5.601109 2.953854 3.106474 4.105966 3.801512 20 H 4.186144 2.413915 2.684974 2.761359 3.296512 21 H 4.302140 4.564119 5.329213 4.381746 2.118110 22 H 2.699131 3.315392 4.160718 2.748414 2.154506 23 H 5.347854 3.965138 4.292637 4.389133 3.256992 11 12 13 14 15 11 C 0.000000 12 C 1.396779 0.000000 13 C 2.393942 1.394407 0.000000 14 C 2.889118 2.494210 1.489733 0.000000 15 C 2.494493 2.889399 2.518838 1.522095 0.000000 16 H 2.172190 3.396798 3.801518 3.507175 2.206018 17 H 1.099475 2.171169 3.394857 3.983595 3.471618 18 H 2.171148 1.099471 2.172964 3.471355 3.984031 19 H 3.396849 2.172206 1.102241 2.205984 3.506603 20 H 3.839408 3.396293 2.154838 1.124093 2.180251 21 H 2.976487 3.467396 3.259259 2.170238 1.126156 22 H 3.395381 3.837360 3.293251 2.179643 1.123967 23 H 3.463562 2.973797 2.117924 1.126192 2.170126 16 17 18 19 20 16 H 0.000000 17 H 2.516038 0.000000 18 H 4.310678 2.509408 0.000000 19 H 4.882638 4.310915 2.516036 0.000000 20 H 4.171735 4.936697 4.313964 2.488788 0.000000 21 H 2.592051 3.811008 4.495515 4.215581 2.901392 22 H 2.489626 4.313507 4.934470 4.167905 2.292059 23 H 4.213326 4.490783 3.808625 2.593356 1.800378 21 22 23 21 H 0.000000 22 H 1.800359 0.000000 23 H 2.260981 2.903299 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 0.294654 -0.707983 -1.098647 2 6 0 0.289227 0.702101 -1.102196 3 1 0 -0.062833 -1.353718 -1.904166 4 1 0 -0.069756 1.340490 -1.912923 5 6 0 1.429864 -1.136574 -0.237271 6 8 0 1.897175 -2.212868 0.098626 7 6 0 1.419119 1.143011 -0.239906 8 8 0 1.874780 2.224370 0.095735 9 8 0 2.075672 0.006908 0.275128 10 6 0 -1.363782 -1.359154 0.141827 11 6 0 -2.303768 -0.710988 -0.658518 12 6 0 -2.310211 0.685753 -0.666554 13 6 0 -1.376810 1.351725 0.126928 14 6 0 -0.969181 0.766651 1.434916 15 6 0 -0.959757 -0.755396 1.442471 16 1 0 -1.199968 -2.444780 0.044332 17 1 0 -2.910601 -1.274294 -1.381902 18 1 0 -2.921440 1.235046 -1.396974 19 1 0 -1.223369 2.437728 0.017433 20 1 0 0.038682 1.159788 1.740270 21 1 0 -1.682524 -1.125543 2.222745 22 1 0 0.054115 -1.132206 1.748052 23 1 0 -1.699460 1.135332 2.208916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201788 0.8811562 0.6755987 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 424.7641472141 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= 12.518477 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390474 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276849 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411727 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373715 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374073 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.519D-04 DiagD=F ESCF= -1.374283 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.224D-04 DiagD=F ESCF= -1.374191 Diff= 0.923D-04 RMSDP= 0.111D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374193 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.798D-05 DiagD=F ESCF= -1.374196 Diff=-0.315D-05 RMSDP= 0.423D-05. It= 11 PL= 0.733D-05 DiagD=F ESCF= -1.374195 Diff= 0.997D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.536D-05 DiagD=F ESCF= -1.374195 Diff=-0.161D-06 RMSDP= 0.916D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374195 Diff=-0.572D-07 RMSDP= 0.362D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374195 Diff= 0.117D-06 RMSDP= 0.275D-05. It= 15 PL= 0.442D-05 DiagD=F ESCF= -1.374195 Diff=-0.118D-06 RMSDP= 0.915D-05. It= 16 PL= 0.699D-06 DiagD=F ESCF= -1.374196 Diff=-0.734D-06 RMSDP= 0.132D-06. It= 17 PL= 0.376D-06 DiagD=F ESCF= -1.374195 Diff= 0.574D-06 RMSDP= 0.973D-07. Energy= -0.050501742173 NIter= 18. Dipole moment= -2.074143 -0.008049 -0.699819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011403 0.000038763 0.000065989 2 6 -0.000039475 -0.000012567 -0.000041211 3 1 0.000025060 0.000000657 -0.000030246 4 1 0.000011480 0.000001987 0.000013479 5 6 0.000036700 0.000011156 0.000018629 6 8 0.000019137 0.000005722 0.000061803 7 6 0.000020179 -0.000014146 -0.000116632 8 8 0.000043327 -0.000017220 -0.000009911 9 8 -0.000018318 -0.000009210 -0.000055461 10 6 -0.000004319 0.000001317 0.000020682 11 6 0.000005803 -0.000027014 0.000000542 12 6 -0.000017588 -0.000030948 -0.000037404 13 6 0.000009352 0.000002387 0.000036677 14 6 -0.000021388 0.000027228 0.000091578 15 6 0.000010216 -0.000014129 0.000002601 16 1 0.000000380 0.000000511 -0.000004953 17 1 0.000002472 -0.000002155 -0.000016659 18 1 -0.000000957 0.000001250 0.000011679 19 1 -0.000004091 -0.000002297 -0.000018394 20 1 -0.000044117 0.000062891 0.000022407 21 1 0.000004597 0.000007606 0.000001726 22 1 -0.000032556 -0.000022192 -0.000015826 23 1 0.000005510 -0.000009594 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116632 RMS 0.000029907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102601 RMS 0.000030213 Search for a saddle point. Step number 55 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.09718 0.00274 0.00903 0.01027 0.01410 Eigenvalues --- 0.01516 0.01731 0.01989 0.02084 0.02248 Eigenvalues --- 0.02663 0.03067 0.03820 0.03899 0.04395 Eigenvalues --- 0.05374 0.06179 0.06895 0.07391 0.07970 Eigenvalues --- 0.08265 0.08606 0.09561 0.10324 0.10985 Eigenvalues --- 0.11048 0.11294 0.11463 0.11665 0.14535 Eigenvalues --- 0.15590 0.16228 0.17428 0.18149 0.21799 Eigenvalues --- 0.22902 0.25445 0.27213 0.29035 0.32344 Eigenvalues --- 0.33039 0.33644 0.35070 0.35236 0.35878 Eigenvalues --- 0.36722 0.37062 0.37637 0.39082 0.41497 Eigenvalues --- 0.43013 0.44651 0.46712 0.49854 0.52289 Eigenvalues --- 0.61901 0.69773 0.75114 0.84352 1.08375 Eigenvalues --- 1.20892 1.25449 1.659631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17145 -0.00840 0.00694 0.00148 -0.00392 R6 R7 R8 R9 R10 1 0.26192 0.30138 -0.00521 0.01159 0.02059 R11 R12 R13 R14 R15 1 -0.00572 -0.00344 -0.01241 -0.13524 -0.01670 R16 R17 R18 R19 R20 1 -0.00522 0.15246 0.00071 -0.13020 0.00127 R21 R22 R23 R24 R25 1 -0.03322 -0.00424 0.01724 0.01912 0.00524 R26 R27 A1 A2 A3 1 0.00579 -0.00330 0.07381 0.02626 0.01617 A4 A5 A6 A7 A8 1 0.03777 0.03919 0.04881 0.02223 -0.03259 A9 A10 A11 A12 A13 1 0.01049 0.02162 -0.03147 -0.02860 0.00985 A14 A15 A16 A17 A18 1 -0.00217 0.03761 -0.00061 -0.01268 0.04129 A19 A20 A21 A22 A23 1 0.03858 0.04116 0.01766 -0.05616 0.05682 A24 A25 A26 A27 A28 1 -0.06083 0.00919 -0.00562 0.03319 0.02760 A29 A30 A31 A32 A33 1 0.04465 0.07194 -0.05940 -0.03161 -0.03425 A34 A35 A36 A37 A38 1 0.00416 0.05520 -0.03937 0.02882 -0.04338 A39 A40 A41 D1 D2 1 -0.00470 -0.00214 0.14030 -0.00833 -0.27512 D3 D4 D5 D6 D7 1 0.22802 -0.03877 -0.03824 0.00602 0.20187 D8 D9 D10 D11 D12 1 0.24613 0.06086 0.05938 0.03063 -0.18445 D13 D14 D15 D16 D17 1 -0.18593 -0.21468 0.03147 0.06646 -0.05562 D18 D19 D20 D21 D22 1 -0.05682 -0.07243 -0.06829 -0.04723 -0.03856 D23 D24 D25 D26 D27 1 -0.15999 -0.14772 0.03753 0.04980 0.16997 D28 D29 D30 D31 D32 1 0.12258 0.11314 -0.02004 -0.06743 -0.07687 D33 D34 D35 D36 D37 1 -0.02935 0.00615 -0.04895 -0.01345 0.19475 D38 D39 D40 D41 D42 1 0.03402 0.16614 0.00541 -0.17120 -0.12419 D43 D44 D45 D46 D47 1 -0.11492 -0.01592 0.03108 0.04035 -0.00913 D48 D49 D50 D51 D52 1 0.03537 0.06567 -0.11217 -0.06767 -0.03737 D53 D54 D55 D56 D57 1 -0.07946 -0.03495 -0.00465 -0.09504 -0.00870 D58 1 -0.06359 RFO step: Lambda0=1.216338343D-09 Lambda=-2.78380625D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050691 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.00006 0.00000 0.00005 0.00005 2.66475 R2 2.06459 0.00000 0.00000 -0.00005 -0.00005 2.06454 R3 2.81205 0.00000 0.00000 0.00003 0.00003 2.81208 R4 2.06464 0.00000 0.00000 -0.00004 -0.00004 2.06460 R5 2.81220 0.00000 0.00000 0.00002 0.00002 2.81222 R6 4.58179 -0.00001 0.00000 0.00026 0.00026 4.58205 R7 4.57825 0.00001 0.00000 -0.00063 -0.00063 4.57762 R8 2.30641 -0.00002 0.00000 0.00001 0.00001 2.30641 R9 2.66389 0.00002 0.00000 -0.00002 -0.00002 2.66387 R10 4.56447 -0.00001 0.00000 -0.00202 -0.00202 4.56244 R11 2.30641 0.00005 0.00000 -0.00001 -0.00001 2.30640 R12 2.66381 -0.00001 0.00000 -0.00001 -0.00001 2.66380 R13 4.56164 0.00009 0.00000 0.00240 0.00240 4.56404 R14 2.63496 -0.00002 0.00000 0.00000 0.00000 2.63496 R15 2.81527 -0.00002 0.00000 -0.00002 -0.00002 2.81525 R16 2.08292 0.00000 0.00000 0.00001 0.00001 2.08294 R17 2.63953 0.00000 0.00000 -0.00007 -0.00007 2.63946 R18 2.07771 0.00000 0.00000 0.00001 0.00001 2.07771 R19 2.63505 -0.00003 0.00000 0.00002 0.00002 2.63507 R20 2.07770 0.00000 0.00000 0.00000 0.00000 2.07769 R21 2.81519 -0.00002 0.00000 0.00003 0.00003 2.81522 R22 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R23 2.87634 0.00001 0.00000 -0.00009 -0.00009 2.87625 R24 2.12423 -0.00001 0.00000 -0.00010 -0.00010 2.12413 R25 2.12819 0.00000 0.00000 0.00000 0.00000 2.12820 R26 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12811 R27 2.12399 0.00004 0.00000 0.00008 0.00008 2.12407 A1 2.19928 0.00000 0.00000 -0.00003 -0.00003 2.19925 A2 1.86754 -0.00003 0.00000 -0.00001 -0.00001 1.86753 A3 2.10154 0.00003 0.00000 0.00004 0.00004 2.10158 A4 2.19868 0.00001 0.00000 0.00000 0.00000 2.19867 A5 1.86701 0.00003 0.00000 -0.00003 -0.00003 1.86698 A6 2.10171 -0.00003 0.00000 -0.00009 -0.00009 2.10161 A7 2.35377 -0.00002 0.00000 -0.00005 -0.00005 2.35372 A8 1.90315 0.00004 0.00000 0.00002 0.00002 1.90317 A9 2.02626 -0.00002 0.00000 0.00003 0.00003 2.02629 A10 2.35366 -0.00004 0.00000 -0.00003 -0.00003 2.35363 A11 1.90345 0.00001 0.00000 0.00003 0.00003 1.90348 A12 1.61400 -0.00003 0.00000 -0.00056 -0.00056 1.61343 A13 2.02607 0.00003 0.00000 -0.00001 -0.00001 2.02607 A14 1.55255 0.00007 0.00000 0.00019 0.00019 1.55274 A15 1.54303 -0.00007 0.00000 0.00053 0.00053 1.54356 A16 1.88345 -0.00004 0.00000 -0.00001 -0.00001 1.88344 A17 2.08927 0.00000 0.00000 0.00023 0.00023 2.08949 A18 2.10280 0.00000 0.00000 -0.00008 -0.00008 2.10272 A19 2.02203 0.00000 0.00000 0.00002 0.00002 2.02205 A20 2.06150 0.00001 0.00000 0.00004 0.00004 2.06154 A21 2.10780 -0.00001 0.00000 -0.00003 -0.00003 2.10776 A22 2.10133 -0.00001 0.00000 -0.00001 -0.00001 2.10132 A23 2.06148 0.00000 0.00000 -0.00007 -0.00007 2.06141 A24 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A25 2.10780 0.00000 0.00000 0.00005 0.00005 2.10785 A26 2.08888 -0.00002 0.00000 -0.00006 -0.00006 2.08881 A27 2.10276 0.00001 0.00000 0.00000 0.00000 2.10276 A28 2.02203 0.00001 0.00000 -0.00004 -0.00004 2.02200 A29 1.98098 0.00002 0.00000 0.00003 0.00003 1.98101 A30 1.92461 -0.00002 0.00000 -0.00013 -0.00013 1.92448 A31 1.87279 0.00002 0.00000 -0.00002 -0.00002 1.87277 A32 1.92072 -0.00003 0.00000 0.00002 0.00002 1.92074 A33 1.90494 -0.00002 0.00000 0.00008 0.00008 1.90502 A34 1.85481 0.00003 0.00000 0.00003 0.00003 1.85484 A35 1.98149 -0.00001 0.00000 -0.00004 -0.00004 1.98144 A36 1.87302 0.00001 0.00000 0.00015 0.00015 1.87317 A37 1.92424 -0.00002 0.00000 -0.00012 -0.00012 1.92412 A38 1.90513 -0.00001 0.00000 0.00007 0.00007 1.90520 A39 1.92003 0.00003 0.00000 -0.00001 -0.00001 1.92001 A40 1.85498 0.00000 0.00000 -0.00004 -0.00004 1.85494 A41 1.86238 0.00003 0.00000 -0.00033 -0.00033 1.86205 D1 -0.00447 0.00002 0.00000 0.00006 0.00006 -0.00441 D2 -2.64207 0.00000 0.00000 0.00034 0.00034 -2.64172 D3 2.63503 0.00004 0.00000 0.00006 0.00006 2.63509 D4 -0.00257 0.00001 0.00000 0.00035 0.00035 -0.00223 D5 -3.12472 -0.00004 0.00000 -0.00052 -0.00052 -3.12524 D6 0.01304 -0.00002 0.00000 -0.00041 -0.00041 0.01263 D7 -0.45146 -0.00004 0.00000 -0.00054 -0.00054 -0.45200 D8 2.68629 -0.00002 0.00000 -0.00043 -0.00043 2.68586 D9 3.13012 0.00002 0.00000 -0.00025 -0.00025 3.12987 D10 -0.00869 0.00000 0.00000 -0.00017 -0.00017 -0.00886 D11 -1.56502 0.00008 0.00000 -0.00055 -0.00055 -1.56557 D12 0.45889 -0.00001 0.00000 -0.00001 -0.00001 0.45888 D13 -2.67992 -0.00003 0.00000 0.00006 0.00006 -2.67986 D14 2.04693 0.00005 0.00000 -0.00031 -0.00031 2.04662 D15 -0.01846 0.00002 0.00000 0.00030 0.00030 -0.01816 D16 3.12010 0.00003 0.00000 0.00039 0.00039 3.12049 D17 0.01686 -0.00001 0.00000 -0.00009 -0.00009 0.01677 D18 -3.12254 -0.00003 0.00000 -0.00002 -0.00002 -3.12257 D19 1.62377 -0.00007 0.00000 -0.00050 -0.00050 1.62327 D20 0.07527 0.00010 0.00000 0.00082 0.00082 0.07609 D21 2.42891 0.00006 0.00000 0.00080 0.00080 2.42970 D22 -1.82737 0.00010 0.00000 0.00076 0.00076 -1.82661 D23 0.59946 -0.00001 0.00000 -0.00031 -0.00031 0.59915 D24 -2.71107 -0.00001 0.00000 -0.00031 -0.00031 -2.71139 D25 -2.94891 0.00000 0.00000 0.00015 0.00015 -2.94876 D26 0.02374 0.00000 0.00000 0.00015 0.00015 0.02388 D27 -0.57174 0.00002 0.00000 0.00095 0.00095 -0.57079 D28 1.53500 0.00001 0.00000 0.00111 0.00111 1.53612 D29 -2.73505 0.00000 0.00000 0.00109 0.00109 -2.73396 D30 2.95846 0.00001 0.00000 0.00053 0.00053 2.95899 D31 -1.21799 0.00000 0.00000 0.00070 0.00070 -1.21729 D32 0.79515 -0.00001 0.00000 0.00068 0.00068 0.79582 D33 -0.00071 0.00000 0.00000 -0.00008 -0.00008 -0.00079 D34 2.97227 0.00001 0.00000 -0.00020 -0.00020 2.97207 D35 -2.97400 0.00001 0.00000 -0.00008 -0.00008 -2.97408 D36 -0.00103 0.00001 0.00000 -0.00020 -0.00020 -0.00122 D37 -0.60007 0.00001 0.00000 -0.00009 -0.00009 -0.60016 D38 2.94952 -0.00001 0.00000 0.00019 0.00019 2.94972 D39 2.71079 0.00001 0.00000 0.00003 0.00003 2.71083 D40 -0.02280 -0.00001 0.00000 0.00032 0.00032 -0.02248 D41 0.57613 0.00000 0.00000 0.00075 0.00075 0.57688 D42 2.74028 -0.00004 0.00000 0.00069 0.00069 2.74097 D43 -1.52990 -0.00001 0.00000 0.00064 0.00064 -1.52926 D44 -2.95523 0.00002 0.00000 0.00048 0.00048 -2.95475 D45 -0.79109 -0.00002 0.00000 0.00043 0.00043 -0.79066 D46 1.22192 0.00001 0.00000 0.00038 0.00038 1.22230 D47 -0.00294 -0.00001 0.00000 -0.00109 -0.00109 -0.00403 D48 -2.09149 -0.00001 0.00000 -0.00130 -0.00130 -2.09279 D49 2.16266 -0.00002 0.00000 -0.00129 -0.00129 2.16137 D50 -2.16920 0.00002 0.00000 -0.00096 -0.00096 -2.17015 D51 2.02543 0.00002 0.00000 -0.00117 -0.00117 2.02427 D52 -0.00360 0.00002 0.00000 -0.00115 -0.00115 -0.00475 D53 2.08486 0.00002 0.00000 -0.00104 -0.00104 2.08382 D54 -0.00369 0.00002 0.00000 -0.00125 -0.00125 -0.00494 D55 -2.03272 0.00001 0.00000 -0.00124 -0.00124 -2.03396 D56 -0.74469 0.00008 0.00000 -0.00055 -0.00055 -0.74524 D57 1.45386 0.00007 0.00000 -0.00059 -0.00059 1.45327 D58 -2.76899 0.00005 0.00000 -0.00047 -0.00047 -2.76946 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002127 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-1.385965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726017 1.341444 -0.215962 2 6 0 0.682388 1.310386 -0.278316 3 1 0 -1.364737 2.170094 -0.530524 4 1 0 1.325978 2.109601 -0.653400 5 6 0 -1.198282 -0.063977 -0.343103 6 8 0 -2.291617 -0.605840 -0.368118 7 6 0 1.078645 -0.114819 -0.440787 8 8 0 2.140584 -0.705258 -0.556021 9 8 0 -0.081256 -0.915579 -0.462102 10 6 0 -1.275007 1.719552 1.850278 11 6 0 -0.592659 2.935217 1.878574 12 6 0 0.802341 2.908737 1.814041 13 6 0 1.432539 1.667970 1.725991 14 6 0 0.847417 0.491902 2.428731 15 6 0 -0.672905 0.519456 2.495760 16 1 0 -2.368803 1.695388 1.716238 17 1 0 -1.135687 3.887159 1.790369 18 1 0 1.370489 3.839449 1.673280 19 1 0 2.507778 1.602340 1.492538 20 1 0 1.194672 -0.462196 1.946467 21 1 0 -0.995320 0.521754 3.574766 22 1 0 -1.094907 -0.418702 2.042797 23 1 0 1.263306 0.486079 3.475304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410127 0.000000 3 H 1.092508 2.234598 0.000000 4 H 2.234301 1.092539 2.694198 0.000000 5 C 1.488088 2.330234 2.248090 3.345537 0.000000 6 O 2.503231 3.539024 2.931091 4.532328 1.220501 7 C 2.329819 1.488162 3.346491 2.248205 2.279589 8 O 3.538648 2.503253 4.533826 2.931979 3.406553 9 O 2.360181 2.360477 3.342662 3.341948 1.409658 10 C 2.171106 2.920569 2.424718 3.631207 2.828035 11 C 2.635333 2.986301 2.642967 3.282332 3.781243 12 C 2.985498 2.635730 3.277012 2.645955 4.182439 13 C 2.921843 2.169756 3.628876 2.422374 3.768556 14 C 3.192462 2.832888 4.057973 3.513617 3.489548 15 C 2.834064 3.187144 3.515912 4.054788 2.945430 16 H 2.560745 3.665547 2.506279 4.408873 2.950656 17 H 3.267088 3.771553 2.896087 3.897629 4.490779 18 H 3.768899 3.267777 3.889082 2.899620 5.089314 19 H 3.666669 2.559923 4.405848 2.501802 4.458819 20 H 3.408556 2.890352 4.428883 3.659329 3.335706 21 H 3.887677 4.275849 4.439246 5.078097 3.966607 22 H 2.887245 3.396482 3.660144 4.418425 2.414340 23 H 4.279544 3.886722 5.078304 4.436885 4.576266 6 7 8 9 10 6 O 0.000000 7 C 3.406618 0.000000 8 O 4.437296 1.220496 0.000000 9 O 2.233936 1.409625 2.233747 0.000000 10 C 3.370789 3.762124 4.830760 3.703520 0.000000 11 C 4.524728 4.180361 5.162454 4.535299 1.394360 12 C 5.165911 3.781863 4.524274 4.537286 2.393919 13 C 4.839922 2.828163 3.367658 3.708646 2.710888 14 C 4.345219 2.942059 3.466153 3.346692 2.519210 15 C 3.476825 3.477577 4.327703 3.340407 1.489767 16 H 3.105824 4.451349 5.591139 4.098193 1.102243 17 H 5.116862 5.088925 6.109812 5.408489 2.172906 18 H 6.110558 4.493406 5.120273 5.410889 3.394693 19 H 5.601096 2.954454 3.107480 4.106535 3.801471 20 H 4.187140 2.415184 2.686312 2.763105 3.296755 21 H 4.300952 4.564124 5.329433 4.381523 2.118208 22 H 2.698082 3.314343 4.159853 2.747526 2.154444 23 H 5.348051 3.966226 4.294239 4.390405 3.256563 11 12 13 14 15 11 C 0.000000 12 C 1.396743 0.000000 13 C 2.393872 1.394419 0.000000 14 C 2.888993 2.494187 1.489748 0.000000 15 C 2.494646 2.889595 2.518834 1.522048 0.000000 16 H 2.172145 3.396753 3.801453 3.507149 2.206024 17 H 1.099479 2.171134 3.394809 3.983463 3.471767 18 H 2.171113 1.099469 2.173005 3.471367 3.984255 19 H 3.396806 2.172223 1.102246 2.205976 3.506542 20 H 3.839476 3.396270 2.154715 1.124040 2.180185 21 H 2.977248 3.468346 3.259797 2.170245 1.126149 22 H 3.395290 3.837151 3.292803 2.179625 1.124011 23 H 3.463008 2.973475 2.117924 1.126194 2.170146 16 17 18 19 20 16 H 0.000000 17 H 2.515935 0.000000 18 H 4.310585 2.509363 0.000000 19 H 4.882595 4.310909 2.516099 0.000000 20 H 4.172113 4.936783 4.313895 2.488494 0.000000 21 H 2.591910 3.811788 4.496643 4.216044 2.900962 22 H 2.489745 4.313447 4.934225 4.167341 2.292017 23 H 4.212951 4.490158 3.808395 2.593475 1.800356 21 22 23 21 H 0.000000 22 H 1.800362 0.000000 23 H 2.261096 2.903769 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 0.294465 -0.707708 -1.098639 2 6 0 0.289381 0.702406 -1.101812 3 1 0 -0.063168 -1.353098 -1.904335 4 1 0 -0.069477 1.341081 -1.912341 5 6 0 1.429572 -1.136794 -0.237347 6 8 0 1.896308 -2.213324 0.098602 7 6 0 1.419683 1.142772 -0.239768 8 8 0 1.875854 2.223923 0.095837 9 8 0 2.075990 0.006381 0.274933 10 6 0 -1.364112 -1.358917 0.141824 11 6 0 -2.303879 -0.710611 -0.658663 12 6 0 -2.310144 0.686094 -0.666757 13 6 0 -1.376796 1.351901 0.126947 14 6 0 -0.969710 0.766727 1.435076 15 6 0 -0.959677 -0.755270 1.442381 16 1 0 -1.200419 -2.444557 0.044206 17 1 0 -2.910682 -1.273863 -1.382120 18 1 0 -2.921051 1.235432 -1.397409 19 1 0 -1.223263 2.437912 0.017621 20 1 0 0.037800 1.160222 1.740941 21 1 0 -1.681720 -1.125904 2.223082 22 1 0 0.054602 -1.131726 1.747210 23 1 0 -1.700542 1.135068 2.208719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202012 0.8810625 0.6755433 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 424.7576990307 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= 12.518476 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390478 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276854 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411735 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373720 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374078 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.525D-04 DiagD=F ESCF= -1.374288 Diff=-0.210D-03 RMSDP= 0.155D-04. It= 8 PL= 0.224D-04 DiagD=F ESCF= -1.374196 Diff= 0.922D-04 RMSDP= 0.111D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374198 Diff=-0.197D-05 RMSDP= 0.167D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374201 Diff=-0.314D-05 RMSDP= 0.422D-05. It= 11 PL= 0.733D-05 DiagD=F ESCF= -1.374200 Diff= 0.992D-06 RMSDP= 0.320D-05. 3-point extrapolation. It= 12 PL= 0.537D-05 DiagD=F ESCF= -1.374200 Diff=-0.160D-06 RMSDP= 0.915D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374200 Diff=-0.569D-07 RMSDP= 0.362D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374200 Diff= 0.117D-06 RMSDP= 0.274D-05. It= 15 PL= 0.442D-05 DiagD=F ESCF= -1.374200 Diff=-0.118D-06 RMSDP= 0.914D-05. It= 16 PL= 0.710D-06 DiagD=F ESCF= -1.374201 Diff=-0.732D-06 RMSDP= 0.133D-06. It= 17 PL= 0.378D-06 DiagD=F ESCF= -1.374200 Diff= 0.572D-06 RMSDP= 0.981D-07. Energy= -0.050501925590 NIter= 18. Dipole moment= -2.074233 -0.007398 -0.699724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010769 0.000009536 0.000075014 2 6 -0.000072691 -0.000017511 -0.000039218 3 1 0.000012486 0.000010621 -0.000029598 4 1 0.000018903 0.000016002 -0.000002195 5 6 0.000026416 0.000033190 0.000000108 6 8 0.000021116 0.000001991 0.000054527 7 6 0.000026958 -0.000013092 -0.000086152 8 8 0.000046786 -0.000018711 -0.000005823 9 8 -0.000017993 -0.000004922 -0.000046195 10 6 -0.000012741 0.000003724 -0.000010081 11 6 -0.000027415 -0.000025969 0.000015261 12 6 0.000007176 -0.000037569 -0.000046199 13 6 0.000027031 -0.000001870 0.000046480 14 6 0.000009866 0.000044123 0.000082883 15 6 -0.000017197 -0.000019327 -0.000002856 16 1 0.000001870 -0.000003490 0.000000156 17 1 0.000000648 -0.000002740 -0.000014895 18 1 0.000003737 -0.000000096 0.000017550 19 1 -0.000006619 0.000000105 -0.000019388 20 1 -0.000039865 0.000031496 -0.000000044 21 1 0.000006521 0.000014819 0.000001427 22 1 -0.000027202 -0.000011982 0.000009810 23 1 0.000001440 -0.000008331 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086152 RMS 0.000028546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086457 RMS 0.000026946 Search for a saddle point. Step number 56 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- -0.09705 0.00326 0.00898 0.01009 0.01428 Eigenvalues --- 0.01516 0.01734 0.02009 0.02080 0.02238 Eigenvalues --- 0.02668 0.03074 0.03830 0.03905 0.04393 Eigenvalues --- 0.05316 0.06085 0.06902 0.07304 0.07931 Eigenvalues --- 0.08252 0.08589 0.09559 0.10301 0.10920 Eigenvalues --- 0.11030 0.11291 0.11458 0.11664 0.14273 Eigenvalues --- 0.15564 0.16004 0.17338 0.18011 0.21779 Eigenvalues --- 0.22497 0.25406 0.27214 0.29019 0.32330 Eigenvalues --- 0.33023 0.33643 0.35065 0.35233 0.35872 Eigenvalues --- 0.36722 0.37060 0.37616 0.39009 0.41489 Eigenvalues --- 0.42973 0.44647 0.46694 0.49820 0.52280 Eigenvalues --- 0.61812 0.69748 0.75096 0.84335 1.08227 Eigenvalues --- 1.20876 1.25425 1.623211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17120 -0.00881 0.00698 0.00142 -0.00357 R6 R7 R8 R9 R10 1 0.26033 0.29403 -0.00505 0.01155 0.00701 R11 R12 R13 R14 R15 1 -0.00634 -0.00362 -0.01047 -0.13555 -0.01633 R16 R17 R18 R19 R20 1 -0.00518 0.15268 0.00070 -0.12981 0.00126 R21 R22 R23 R24 R25 1 -0.03259 -0.00418 0.01714 0.01913 0.00503 R26 R27 A1 A2 A3 1 0.00548 -0.00323 0.07376 0.02686 0.01682 A4 A5 A6 A7 A8 1 0.03861 0.03858 0.04856 0.02270 -0.03304 A9 A10 A11 A12 A13 1 0.01046 0.02173 -0.03129 -0.03010 0.00957 A14 A15 A16 A17 A18 1 -0.00170 0.03868 -0.00031 -0.01145 0.04137 A19 A20 A21 A22 A23 1 0.03837 0.04094 0.01762 -0.05566 0.05635 A24 A25 A26 A27 A28 1 -0.06084 0.00907 -0.00563 0.03188 0.02624 A29 A30 A31 A32 A33 1 0.04427 0.07072 -0.05942 -0.03147 -0.03275 A34 A35 A36 A37 A38 1 0.00422 0.05493 -0.03840 0.02695 -0.04247 A39 A40 A41 D1 D2 1 -0.00490 -0.00154 0.14047 -0.00915 -0.27558 D3 D4 D5 D6 D7 1 0.22984 -0.03659 -0.03921 0.00399 0.20314 D8 D9 D10 D11 D12 1 0.24634 0.05942 0.05774 0.02835 -0.18593 D13 D14 D15 D16 D17 1 -0.18762 -0.21700 0.03246 0.06661 -0.05525 D18 D19 D20 D21 D22 1 -0.05662 -0.07330 -0.06666 -0.04549 -0.03714 D23 D24 D25 D26 D27 1 -0.16134 -0.14739 0.03948 0.05343 0.17271 D28 D29 D30 D31 D32 1 0.12697 0.11781 -0.02051 -0.06625 -0.07541 D33 D34 D35 D36 D37 1 -0.02847 0.00300 -0.04970 -0.01822 0.19306 D38 D39 D40 D41 D42 1 0.04025 0.16848 0.01568 -0.16810 -0.12215 D43 D44 D45 D46 D47 1 -0.11344 -0.02040 0.02555 0.03426 -0.01269 D48 D49 D50 D51 D52 1 0.03012 0.05927 -0.11395 -0.07114 -0.04199 D53 D54 D55 D56 D57 1 -0.08225 -0.03944 -0.01028 -0.09604 -0.01097 D58 1 -0.06398 RFO step: Lambda0=1.184921369D-09 Lambda=-1.85733523D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027731 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66475 -0.00006 0.00000 -0.00003 -0.00003 2.66472 R2 2.06454 0.00002 0.00000 0.00004 0.00004 2.06458 R3 2.81208 -0.00001 0.00000 -0.00005 -0.00005 2.81202 R4 2.06460 0.00002 0.00000 0.00004 0.00004 2.06464 R5 2.81222 0.00002 0.00000 0.00004 0.00004 2.81226 R6 4.58205 -0.00002 0.00000 -0.00020 -0.00020 4.58185 R7 4.57762 0.00002 0.00000 -0.00045 -0.00045 4.57718 R8 2.30641 -0.00002 0.00000 0.00000 0.00000 2.30642 R9 2.66387 0.00002 0.00000 0.00001 0.00001 2.66388 R10 4.56244 0.00000 0.00000 -0.00112 -0.00112 4.56132 R11 2.30640 0.00005 0.00000 0.00000 0.00000 2.30641 R12 2.66380 -0.00001 0.00000 0.00001 0.00001 2.66381 R13 4.56404 0.00007 0.00000 0.00141 0.00141 4.56545 R14 2.63496 -0.00002 0.00000 -0.00004 -0.00004 2.63492 R15 2.81525 -0.00002 0.00000 0.00000 0.00000 2.81525 R16 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 R17 2.63946 0.00004 0.00000 0.00005 0.00005 2.63951 R18 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R19 2.63507 -0.00003 0.00000 -0.00001 -0.00001 2.63506 R20 2.07769 0.00000 0.00000 0.00000 0.00000 2.07770 R21 2.81522 -0.00002 0.00000 0.00001 0.00001 2.81522 R22 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 R23 2.87625 0.00004 0.00000 0.00005 0.00005 2.87631 R24 2.12413 0.00000 0.00000 0.00005 0.00005 2.12418 R25 2.12820 0.00000 0.00000 -0.00002 -0.00002 2.12818 R26 2.12811 0.00000 0.00000 -0.00002 -0.00002 2.12810 R27 2.12407 0.00002 0.00000 -0.00001 -0.00001 2.12406 A1 2.19925 0.00000 0.00000 -0.00001 -0.00001 2.19924 A2 1.86753 -0.00002 0.00000 0.00000 0.00000 1.86753 A3 2.10158 0.00003 0.00000 0.00003 0.00003 2.10161 A4 2.19867 0.00001 0.00000 0.00010 0.00010 2.19877 A5 1.86698 0.00003 0.00000 0.00003 0.00003 1.86701 A6 2.10161 -0.00003 0.00000 -0.00015 -0.00015 2.10146 A7 2.35372 -0.00001 0.00000 0.00005 0.00005 2.35377 A8 1.90317 0.00003 0.00000 0.00001 0.00001 1.90318 A9 2.02629 -0.00002 0.00000 -0.00006 -0.00006 2.02623 A10 2.35363 -0.00003 0.00000 0.00002 0.00002 2.35365 A11 1.90348 -0.00001 0.00000 -0.00005 -0.00005 1.90343 A12 1.61343 -0.00001 0.00000 -0.00035 -0.00035 1.61308 A13 2.02607 0.00003 0.00000 0.00003 0.00003 2.02610 A14 1.55274 0.00005 0.00000 0.00033 0.00033 1.55307 A15 1.54356 -0.00006 0.00000 0.00009 0.00009 1.54365 A16 1.88344 -0.00004 0.00000 0.00002 0.00002 1.88346 A17 2.08949 -0.00001 0.00000 0.00005 0.00005 2.08954 A18 2.10272 0.00001 0.00000 0.00004 0.00004 2.10276 A19 2.02205 0.00001 0.00000 -0.00005 -0.00005 2.02199 A20 2.06154 0.00002 0.00000 0.00003 0.00003 2.06157 A21 2.10776 -0.00001 0.00000 -0.00001 -0.00001 2.10775 A22 2.10132 -0.00001 0.00000 0.00000 0.00000 2.10132 A23 2.06141 0.00001 0.00000 0.00004 0.00004 2.06144 A24 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A25 2.10785 -0.00001 0.00000 -0.00003 -0.00003 2.10782 A26 2.08881 -0.00003 0.00000 -0.00010 -0.00010 2.08871 A27 2.10276 0.00001 0.00000 -0.00006 -0.00006 2.10270 A28 2.02200 0.00002 0.00000 0.00000 0.00000 2.02200 A29 1.98101 0.00003 0.00000 0.00002 0.00002 1.98102 A30 1.92448 -0.00002 0.00000 -0.00010 -0.00010 1.92438 A31 1.87277 0.00002 0.00000 0.00000 0.00000 1.87277 A32 1.92074 -0.00003 0.00000 -0.00001 -0.00001 1.92073 A33 1.90502 -0.00002 0.00000 0.00004 0.00004 1.90506 A34 1.85484 0.00003 0.00000 0.00007 0.00007 1.85491 A35 1.98144 0.00000 0.00000 0.00002 0.00002 1.98147 A36 1.87317 0.00001 0.00000 0.00007 0.00007 1.87323 A37 1.92412 -0.00002 0.00000 -0.00011 -0.00011 1.92401 A38 1.90520 -0.00001 0.00000 0.00002 0.00002 1.90522 A39 1.92001 0.00003 0.00000 0.00000 0.00000 1.92001 A40 1.85494 0.00000 0.00000 0.00001 0.00001 1.85494 A41 1.86205 0.00001 0.00000 -0.00013 -0.00013 1.86192 D1 -0.00441 0.00002 0.00000 0.00015 0.00015 -0.00426 D2 -2.64172 0.00000 0.00000 0.00024 0.00024 -2.64149 D3 2.63509 0.00003 0.00000 0.00021 0.00021 2.63529 D4 -0.00223 0.00001 0.00000 0.00029 0.00029 -0.00194 D5 -3.12524 -0.00003 0.00000 -0.00062 -0.00062 -3.12586 D6 0.01263 -0.00002 0.00000 -0.00039 -0.00039 0.01223 D7 -0.45200 -0.00003 0.00000 -0.00058 -0.00058 -0.45259 D8 2.68586 -0.00002 0.00000 -0.00036 -0.00036 2.68550 D9 3.12987 0.00002 0.00000 -0.00020 -0.00020 3.12968 D10 -0.00886 0.00000 0.00000 -0.00010 -0.00010 -0.00896 D11 -1.56557 0.00007 0.00000 -0.00007 -0.00007 -1.56564 D12 0.45888 -0.00001 0.00000 -0.00020 -0.00020 0.45868 D13 -2.67986 -0.00003 0.00000 -0.00010 -0.00010 -2.67996 D14 2.04662 0.00004 0.00000 -0.00007 -0.00007 2.04655 D15 -0.01816 0.00002 0.00000 0.00033 0.00033 -0.01783 D16 3.12049 0.00003 0.00000 0.00051 0.00051 3.12100 D17 0.01677 -0.00001 0.00000 -0.00015 -0.00015 0.01662 D18 -3.12257 -0.00003 0.00000 -0.00007 -0.00007 -3.12264 D19 1.62327 -0.00005 0.00000 -0.00049 -0.00049 1.62279 D20 0.07609 0.00008 0.00000 0.00010 0.00010 0.07619 D21 2.42970 0.00005 0.00000 0.00013 0.00013 2.42984 D22 -1.82661 0.00009 0.00000 0.00015 0.00015 -1.82646 D23 0.59915 0.00000 0.00000 -0.00016 -0.00016 0.59899 D24 -2.71139 -0.00001 0.00000 -0.00007 -0.00007 -2.71146 D25 -2.94876 0.00000 0.00000 -0.00008 -0.00008 -2.94884 D26 0.02388 0.00000 0.00000 0.00001 0.00001 0.02389 D27 -0.57079 0.00001 0.00000 0.00042 0.00042 -0.57037 D28 1.53612 0.00000 0.00000 0.00051 0.00051 1.53663 D29 -2.73396 0.00000 0.00000 0.00050 0.00050 -2.73346 D30 2.95899 0.00001 0.00000 0.00033 0.00033 2.95932 D31 -1.21729 0.00000 0.00000 0.00042 0.00042 -1.21687 D32 0.79582 -0.00001 0.00000 0.00040 0.00040 0.79622 D33 -0.00079 0.00000 0.00000 -0.00001 -0.00001 -0.00080 D34 2.97207 0.00001 0.00000 -0.00004 -0.00004 2.97203 D35 -2.97408 0.00000 0.00000 -0.00010 -0.00010 -2.97418 D36 -0.00122 0.00001 0.00000 -0.00013 -0.00013 -0.00135 D37 -0.60016 0.00001 0.00000 -0.00006 -0.00006 -0.60021 D38 2.94972 -0.00001 0.00000 0.00038 0.00038 2.95010 D39 2.71083 0.00000 0.00000 -0.00003 -0.00003 2.71080 D40 -0.02248 -0.00002 0.00000 0.00040 0.00040 -0.02208 D41 0.57688 -0.00001 0.00000 0.00031 0.00031 0.57719 D42 2.74097 -0.00004 0.00000 0.00023 0.00023 2.74120 D43 -1.52926 -0.00001 0.00000 0.00026 0.00026 -1.52900 D44 -2.95475 0.00001 0.00000 -0.00011 -0.00011 -2.95486 D45 -0.79066 -0.00002 0.00000 -0.00020 -0.00020 -0.79086 D46 1.22230 0.00001 0.00000 -0.00017 -0.00017 1.22213 D47 -0.00403 -0.00001 0.00000 -0.00048 -0.00048 -0.00451 D48 -2.09279 -0.00001 0.00000 -0.00059 -0.00059 -2.09339 D49 2.16137 -0.00001 0.00000 -0.00061 -0.00061 2.16076 D50 -2.17015 0.00002 0.00000 -0.00034 -0.00034 -2.17050 D51 2.02427 0.00003 0.00000 -0.00046 -0.00046 2.02381 D52 -0.00475 0.00002 0.00000 -0.00048 -0.00048 -0.00523 D53 2.08382 0.00002 0.00000 -0.00045 -0.00045 2.08337 D54 -0.00494 0.00002 0.00000 -0.00056 -0.00056 -0.00551 D55 -2.03396 0.00001 0.00000 -0.00058 -0.00058 -2.03455 D56 -0.74524 0.00007 0.00000 -0.00006 -0.00006 -0.74530 D57 1.45327 0.00006 0.00000 -0.00013 -0.00013 1.45314 D58 -2.76946 0.00005 0.00000 -0.00005 -0.00005 -2.76951 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-9.227544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4881 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,10) 2.4247 -DE/DX = 0.0 ! ! R7 R(4,13) 2.4224 -DE/DX = 0.0 ! ! R8 R(5,6) 1.2205 -DE/DX = 0.0 ! ! R9 R(5,9) 1.4097 -DE/DX = 0.0 ! ! R10 R(5,22) 2.4143 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2205 -DE/DX = 0.0001 ! ! R12 R(7,9) 1.4096 -DE/DX = 0.0 ! ! R13 R(7,20) 2.4152 -DE/DX = 0.0001 ! ! R14 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4898 -DE/DX = 0.0 ! ! R16 R(10,16) 1.1022 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3967 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0995 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0995 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4897 -DE/DX = 0.0 ! ! R22 R(13,19) 1.1022 -DE/DX = 0.0 ! ! R23 R(14,15) 1.522 -DE/DX = 0.0 ! ! R24 R(14,20) 1.124 -DE/DX = 0.0 ! ! R25 R(14,23) 1.1262 -DE/DX = 0.0 ! ! R26 R(15,21) 1.1261 -DE/DX = 0.0 ! ! R27 R(15,22) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.0079 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.0015 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4114 -DE/DX = 0.0 ! ! A4 A(1,2,4) 125.9747 -DE/DX = 0.0 ! ! A5 A(1,2,7) 106.9698 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.4135 -DE/DX = 0.0 ! ! A7 A(1,5,6) 134.858 -DE/DX = 0.0 ! ! A8 A(1,5,9) 109.0437 -DE/DX = 0.0 ! ! A9 A(6,5,9) 116.098 -DE/DX = 0.0 ! ! A10 A(2,7,8) 134.8532 -DE/DX = 0.0 ! ! A11 A(2,7,9) 109.0616 -DE/DX = 0.0 ! ! A12 A(2,7,20) 92.4429 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.0851 -DE/DX = 0.0 ! ! A14 A(8,7,20) 88.9654 -DE/DX = 0.0 ! ! A15 A(9,7,20) 88.4397 -DE/DX = -0.0001 ! ! A16 A(5,9,7) 107.913 -DE/DX = 0.0 ! ! A17 A(11,10,15) 119.7192 -DE/DX = 0.0 ! ! A18 A(11,10,16) 120.4771 -DE/DX = 0.0 ! ! A19 A(15,10,16) 115.8547 -DE/DX = 0.0 ! ! A20 A(10,11,12) 118.1178 -DE/DX = 0.0 ! ! A21 A(10,11,17) 120.7659 -DE/DX = 0.0 ! ! A22 A(12,11,17) 120.3969 -DE/DX = 0.0 ! ! A23 A(11,12,13) 118.11 -DE/DX = 0.0 ! ! A24 A(11,12,18) 120.3957 -DE/DX = 0.0 ! ! A25 A(13,12,18) 120.771 -DE/DX = 0.0 ! ! A26 A(12,13,14) 119.6802 -DE/DX = 0.0 ! ! A27 A(12,13,19) 120.4792 -DE/DX = 0.0 ! ! A28 A(14,13,19) 115.8519 -DE/DX = 0.0 ! ! A29 A(13,14,15) 113.5034 -DE/DX = 0.0 ! ! A30 A(13,14,20) 110.2648 -DE/DX = 0.0 ! ! A31 A(13,14,23) 107.3018 -DE/DX = 0.0 ! ! A32 A(15,14,20) 110.0503 -DE/DX = 0.0 ! ! A33 A(15,14,23) 109.1496 -DE/DX = 0.0 ! ! A34 A(20,14,23) 106.2744 -DE/DX = 0.0 ! ! A35 A(10,15,14) 113.5283 -DE/DX = 0.0 ! ! A36 A(10,15,21) 107.3246 -DE/DX = 0.0 ! ! A37 A(10,15,22) 110.2439 -DE/DX = 0.0 ! ! A38 A(14,15,21) 109.1599 -DE/DX = 0.0 ! ! A39 A(14,15,22) 110.0085 -DE/DX = 0.0 ! ! A40 A(21,15,22) 106.2801 -DE/DX = 0.0 ! ! A41 A(7,20,14) 106.6879 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.2528 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -151.3596 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 150.9793 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.1275 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.063 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 0.7234 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -25.8979 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) 153.8885 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 179.3284 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -0.5079 -DE/DX = 0.0 ! ! D11 D(1,2,7,20) -89.7003 -DE/DX = 0.0001 ! ! D12 D(4,2,7,8) 26.2916 -DE/DX = 0.0 ! ! D13 D(4,2,7,9) -153.5446 -DE/DX = 0.0 ! ! D14 D(4,2,7,20) 117.2629 -DE/DX = 0.0 ! ! D15 D(1,5,9,7) -1.0404 -DE/DX = 0.0 ! ! D16 D(6,5,9,7) 178.791 -DE/DX = 0.0 ! ! D17 D(2,7,9,5) 0.9608 -DE/DX = 0.0 ! ! D18 D(8,7,9,5) -178.91 -DE/DX = 0.0 ! ! D19 D(20,7,9,5) 93.0068 -DE/DX = 0.0 ! ! D20 D(2,7,20,14) 4.3597 -DE/DX = 0.0001 ! ! D21 D(8,7,20,14) 139.2117 -DE/DX = 0.0001 ! ! D22 D(9,7,20,14) -104.6568 -DE/DX = 0.0001 ! ! D23 D(15,10,11,12) 34.329 -DE/DX = 0.0 ! ! D24 D(15,10,11,17) -155.351 -DE/DX = 0.0 ! ! D25 D(16,10,11,12) -168.9515 -DE/DX = 0.0 ! ! D26 D(16,10,11,17) 1.3685 -DE/DX = 0.0 ! ! D27 D(11,10,15,14) -32.7039 -DE/DX = 0.0 ! ! D28 D(11,10,15,21) 88.013 -DE/DX = 0.0 ! ! D29 D(11,10,15,22) -156.6444 -DE/DX = 0.0 ! ! D30 D(16,10,15,14) 169.5377 -DE/DX = 0.0 ! ! D31 D(16,10,15,21) -69.7454 -DE/DX = 0.0 ! ! D32 D(16,10,15,22) 45.5972 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) -0.0453 -DE/DX = 0.0 ! ! D34 D(10,11,12,18) 170.2871 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) -170.4024 -DE/DX = 0.0 ! ! D36 D(17,11,12,18) -0.0701 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) -34.3865 -DE/DX = 0.0 ! ! D38 D(11,12,13,19) 169.0064 -DE/DX = 0.0 ! ! D39 D(18,12,13,14) 155.319 -DE/DX = 0.0 ! ! D40 D(18,12,13,19) -1.2881 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 33.0526 -DE/DX = 0.0 ! ! D42 D(12,13,14,20) 157.0458 -DE/DX = 0.0 ! ! D43 D(12,13,14,23) -87.62 -DE/DX = 0.0 ! ! D44 D(19,13,14,15) -169.2947 -DE/DX = 0.0 ! ! D45 D(19,13,14,20) -45.3015 -DE/DX = 0.0 ! ! D46 D(19,13,14,23) 70.0327 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) -0.231 -DE/DX = 0.0 ! ! D48 D(13,14,15,21) -119.9083 -DE/DX = 0.0 ! ! D49 D(13,14,15,22) 123.8374 -DE/DX = 0.0 ! ! D50 D(20,14,15,10) -124.3407 -DE/DX = 0.0 ! ! D51 D(20,14,15,21) 115.982 -DE/DX = 0.0 ! ! D52 D(20,14,15,22) -0.2723 -DE/DX = 0.0 ! ! D53 D(23,14,15,10) 119.394 -DE/DX = 0.0 ! ! D54 D(23,14,15,21) -0.2833 -DE/DX = 0.0 ! ! D55 D(23,14,15,22) -116.5376 -DE/DX = 0.0 ! ! D56 D(13,14,20,7) -42.6991 -DE/DX = 0.0001 ! ! D57 D(15,14,20,7) 83.2662 -DE/DX = 0.0001 ! ! D58 D(23,14,20,7) -158.6785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726017 1.341444 -0.215962 2 6 0 0.682388 1.310386 -0.278316 3 1 0 -1.364737 2.170094 -0.530524 4 1 0 1.325978 2.109601 -0.653400 5 6 0 -1.198282 -0.063977 -0.343103 6 8 0 -2.291617 -0.605840 -0.368118 7 6 0 1.078645 -0.114819 -0.440787 8 8 0 2.140584 -0.705258 -0.556021 9 8 0 -0.081256 -0.915579 -0.462102 10 6 0 -1.275007 1.719552 1.850278 11 6 0 -0.592659 2.935217 1.878574 12 6 0 0.802341 2.908737 1.814041 13 6 0 1.432539 1.667970 1.725991 14 6 0 0.847417 0.491902 2.428731 15 6 0 -0.672905 0.519456 2.495760 16 1 0 -2.368803 1.695388 1.716238 17 1 0 -1.135687 3.887159 1.790369 18 1 0 1.370489 3.839449 1.673280 19 1 0 2.507778 1.602340 1.492538 20 1 0 1.194672 -0.462196 1.946467 21 1 0 -0.995320 0.521754 3.574766 22 1 0 -1.094907 -0.418702 2.042797 23 1 0 1.263306 0.486079 3.475304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410127 0.000000 3 H 1.092508 2.234598 0.000000 4 H 2.234301 1.092539 2.694198 0.000000 5 C 1.488088 2.330234 2.248090 3.345537 0.000000 6 O 2.503231 3.539024 2.931091 4.532328 1.220501 7 C 2.329819 1.488162 3.346491 2.248205 2.279589 8 O 3.538648 2.503253 4.533826 2.931979 3.406553 9 O 2.360181 2.360477 3.342662 3.341948 1.409658 10 C 2.171106 2.920569 2.424718 3.631207 2.828035 11 C 2.635333 2.986301 2.642967 3.282332 3.781243 12 C 2.985498 2.635730 3.277012 2.645955 4.182439 13 C 2.921843 2.169756 3.628876 2.422374 3.768556 14 C 3.192462 2.832888 4.057973 3.513617 3.489548 15 C 2.834064 3.187144 3.515912 4.054788 2.945430 16 H 2.560745 3.665547 2.506279 4.408873 2.950656 17 H 3.267088 3.771553 2.896087 3.897629 4.490779 18 H 3.768899 3.267777 3.889082 2.899620 5.089314 19 H 3.666669 2.559923 4.405848 2.501802 4.458819 20 H 3.408556 2.890352 4.428883 3.659329 3.335706 21 H 3.887677 4.275849 4.439246 5.078097 3.966607 22 H 2.887245 3.396482 3.660144 4.418425 2.414340 23 H 4.279544 3.886722 5.078304 4.436885 4.576266 6 7 8 9 10 6 O 0.000000 7 C 3.406618 0.000000 8 O 4.437296 1.220496 0.000000 9 O 2.233936 1.409625 2.233747 0.000000 10 C 3.370789 3.762124 4.830760 3.703520 0.000000 11 C 4.524728 4.180361 5.162454 4.535299 1.394360 12 C 5.165911 3.781863 4.524274 4.537286 2.393919 13 C 4.839922 2.828163 3.367658 3.708646 2.710888 14 C 4.345219 2.942059 3.466153 3.346692 2.519210 15 C 3.476825 3.477577 4.327703 3.340407 1.489767 16 H 3.105824 4.451349 5.591139 4.098193 1.102243 17 H 5.116862 5.088925 6.109812 5.408489 2.172906 18 H 6.110558 4.493406 5.120273 5.410889 3.394693 19 H 5.601096 2.954454 3.107480 4.106535 3.801471 20 H 4.187140 2.415184 2.686312 2.763105 3.296755 21 H 4.300952 4.564124 5.329433 4.381523 2.118208 22 H 2.698082 3.314343 4.159853 2.747526 2.154444 23 H 5.348051 3.966226 4.294239 4.390405 3.256563 11 12 13 14 15 11 C 0.000000 12 C 1.396743 0.000000 13 C 2.393872 1.394419 0.000000 14 C 2.888993 2.494187 1.489748 0.000000 15 C 2.494646 2.889595 2.518834 1.522048 0.000000 16 H 2.172145 3.396753 3.801453 3.507149 2.206024 17 H 1.099479 2.171134 3.394809 3.983463 3.471767 18 H 2.171113 1.099469 2.173005 3.471367 3.984255 19 H 3.396806 2.172223 1.102246 2.205976 3.506542 20 H 3.839476 3.396270 2.154715 1.124040 2.180185 21 H 2.977248 3.468346 3.259797 2.170245 1.126149 22 H 3.395290 3.837151 3.292803 2.179625 1.124011 23 H 3.463008 2.973475 2.117924 1.126194 2.170146 16 17 18 19 20 16 H 0.000000 17 H 2.515935 0.000000 18 H 4.310585 2.509363 0.000000 19 H 4.882595 4.310909 2.516099 0.000000 20 H 4.172113 4.936783 4.313895 2.488494 0.000000 21 H 2.591910 3.811788 4.496643 4.216044 2.900962 22 H 2.489745 4.313447 4.934225 4.167341 2.292017 23 H 4.212951 4.490158 3.808395 2.593475 1.800356 21 22 23 21 H 0.000000 22 H 1.800362 0.000000 23 H 2.261096 2.903769 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 0.294465 -0.707708 -1.098639 2 6 0 0.289381 0.702406 -1.101812 3 1 0 -0.063168 -1.353098 -1.904335 4 1 0 -0.069477 1.341081 -1.912341 5 6 0 1.429572 -1.136794 -0.237347 6 8 0 1.896308 -2.213324 0.098602 7 6 0 1.419683 1.142772 -0.239768 8 8 0 1.875854 2.223923 0.095837 9 8 0 2.075990 0.006381 0.274933 10 6 0 -1.364112 -1.358917 0.141824 11 6 0 -2.303879 -0.710611 -0.658663 12 6 0 -2.310144 0.686094 -0.666757 13 6 0 -1.376796 1.351901 0.126947 14 6 0 -0.969710 0.766727 1.435076 15 6 0 -0.959677 -0.755270 1.442381 16 1 0 -1.200419 -2.444557 0.044206 17 1 0 -2.910682 -1.273863 -1.382120 18 1 0 -2.921051 1.235432 -1.397409 19 1 0 -1.223263 2.437912 0.017621 20 1 0 0.037800 1.160222 1.740941 21 1 0 -1.681720 -1.125904 2.223082 22 1 0 0.054602 -1.131726 1.747210 23 1 0 -1.700542 1.135068 2.208719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202012 0.8810625 0.6755433 ********************************************************************** 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 -- -1.55594 -1.45662 -1.44463 -1.36900 -1.23233 Alpha occ. eigenvalues -- -1.19008 -1.18100 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83220 -0.81026 -0.67970 -0.66432 -0.65441 Alpha occ. eigenvalues -- -0.64683 -0.63205 -0.59049 -0.58326 -0.57025 Alpha occ. eigenvalues -- -0.55537 -0.54829 -0.54274 -0.52981 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46961 -0.45540 -0.45520 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42551 -0.36673 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03386 0.05260 0.06311 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13830 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205390 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204933 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829341 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829371 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677331 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263150 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 3.677345 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263253 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080759 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148918 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148932 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 4.080759 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151582 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151538 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861877 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 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 0.861942 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892352 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897037 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892553 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897195 Mulliken atomic charges: 1 1 C -0.205390 2 C -0.204933 3 H 0.170659 4 H 0.170629 5 C 0.322669 6 O -0.263150 7 C 0.322655 8 O -0.263253 9 O -0.264597 10 C -0.080759 11 C -0.148918 12 C -0.148932 13 C -0.080759 14 C -0.151582 15 C -0.151538 16 H 0.138123 17 H 0.140077 18 H 0.140076 19 H 0.138058 20 H 0.107648 21 H 0.102963 22 H 0.107447 23 H 0.102805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034730 2 C -0.034304 3 H 0.000000 4 H 0.000000 5 C 0.322669 6 O -0.263150 7 C 0.322655 8 O -0.263253 9 O -0.264597 10 C 0.057364 11 C -0.008841 12 C -0.008856 13 C 0.057300 14 C 0.058872 15 C 0.058872 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 a m1||0,1|C,-0.7260168246,1.3414437549,-0.2159619377|C,0.6823881041,1.31 03860692,-0.2783156253|H,-1.3647366556,2.170094321,-0.5305242107|H,1.3 259782051,2.1096013646,-0.6533998431|C,-1.1982819741,-0.063976709,-0.3 431033747|O,-2.2916168034,-0.6058395688,-0.3681176799|C,1.0786454559,- 0.1148192573,-0.4407873365|O,2.1405837931,-0.7052582907,-0.5560213473| O,-0.0812555412,-0.9155792897,-0.4621020185|C,-1.2750073451,1.71955225 31,1.8502777803|C,-0.5926589654,2.9352171143,1.8785744547|C,0.80234088 22,2.9087372251,1.8140411311|C,1.4325392259,1.667970119,1.7259913627|C ,0.8474166474,0.4919015208,2.4287308584|C,-0.6729050442,0.5194557432,2 .4957598639|H,-2.3688026244,1.6953883546,1.7162376335|H,-1.1356869489, 3.887159211,1.790369389|H,1.3704888718,3.8394494321,1.6732797912|H,2.5 077775796,1.6023396604,1.4925379471|H,1.1946719518,-0.4621956194,1.946 466536|H,-0.9953198557,0.5217541244,3.574765926|H,-1.0949071836,-0.418 7018088,2.0427970894|H,1.2633055991,0.4860793361,3.4753043303||Version =IA32W-G03RevE.01|State=1-A|HF=-0.0505019|RMSD=0.000e+000|RMSF=2.855e- 005|Thermal=0.|Dipole=0.0856596,1.9911257,0.905644|PG=C01 [X(C10H10O3) ]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 20:55:12 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 am1 ------------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\optfreq_dielsaldermaleic_am1.chk Charge = 0 Multiplicity = 1 C,0,-0.7260168246,1.3414437549,-0.2159619377 C,0,0.6823881041,1.3103860692,-0.2783156253 H,0,-1.3647366556,2.170094321,-0.5305242107 H,0,1.3259782051,2.1096013646,-0.6533998431 C,0,-1.1982819741,-0.063976709,-0.3431033747 O,0,-2.2916168034,-0.6058395688,-0.3681176799 C,0,1.0786454559,-0.1148192573,-0.4407873365 O,0,2.1405837931,-0.7052582907,-0.5560213473 O,0,-0.0812555412,-0.9155792897,-0.4621020185 C,0,-1.2750073451,1.7195522531,1.8502777803 C,0,-0.5926589654,2.9352171143,1.8785744547 C,0,0.8023408822,2.9087372251,1.8140411311 C,0,1.4325392259,1.667970119,1.7259913627 C,0,0.8474166474,0.4919015208,2.4287308584 C,0,-0.6729050442,0.5194557432,2.4957598639 H,0,-2.3688026244,1.6953883546,1.7162376335 H,0,-1.1356869489,3.887159211,1.790369389 H,0,1.3704888718,3.8394494321,1.6732797912 H,0,2.5077775796,1.6023396604,1.4925379471 H,0,1.1946719518,-0.4621956194,1.946466536 H,0,-0.9953198557,0.5217541244,3.574765926 H,0,-1.0949071836,-0.4187018088,2.0427970894 H,0,1.2633055991,0.4860793361,3.4753043303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0925 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4881 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(3,10) 2.4247 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.4224 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.2205 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.4097 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.4143 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4096 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.4152 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3967 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4897 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1022 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.522 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.124 calculate D2E/DX2 analytically ! ! R25 R(14,23) 1.1262 calculate D2E/DX2 analytically ! ! R26 R(15,21) 1.1261 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.0079 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.0015 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4114 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.9747 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 106.9698 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.4135 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 134.858 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 109.0437 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 116.098 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 134.8532 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 109.0616 calculate D2E/DX2 analytically ! ! A12 A(2,7,20) 92.4429 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 116.0851 calculate D2E/DX2 analytically ! ! A14 A(8,7,20) 88.9654 calculate D2E/DX2 analytically ! ! A15 A(9,7,20) 88.4397 calculate D2E/DX2 analytically ! ! A16 A(5,9,7) 107.913 calculate D2E/DX2 analytically ! ! A17 A(11,10,15) 119.7192 calculate D2E/DX2 analytically ! ! A18 A(11,10,16) 120.4771 calculate D2E/DX2 analytically ! ! A19 A(15,10,16) 115.8547 calculate D2E/DX2 analytically ! ! A20 A(10,11,12) 118.1178 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 120.7659 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 120.3969 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 118.11 calculate D2E/DX2 analytically ! ! A24 A(11,12,18) 120.3957 calculate D2E/DX2 analytically ! ! A25 A(13,12,18) 120.771 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 119.6802 calculate D2E/DX2 analytically ! ! A27 A(12,13,19) 120.4792 calculate D2E/DX2 analytically ! ! A28 A(14,13,19) 115.8519 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 113.5034 calculate D2E/DX2 analytically ! ! A30 A(13,14,20) 110.2648 calculate D2E/DX2 analytically ! ! A31 A(13,14,23) 107.3018 calculate D2E/DX2 analytically ! ! A32 A(15,14,20) 110.0503 calculate D2E/DX2 analytically ! ! A33 A(15,14,23) 109.1496 calculate D2E/DX2 analytically ! ! A34 A(20,14,23) 106.2744 calculate D2E/DX2 analytically ! ! A35 A(10,15,14) 113.5283 calculate D2E/DX2 analytically ! ! A36 A(10,15,21) 107.3246 calculate D2E/DX2 analytically ! ! A37 A(10,15,22) 110.2439 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 109.1599 calculate D2E/DX2 analytically ! ! A39 A(14,15,22) 110.0085 calculate D2E/DX2 analytically ! ! A40 A(21,15,22) 106.2801 calculate D2E/DX2 analytically ! ! A41 A(7,20,14) 106.6879 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.2528 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -151.3596 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 150.9793 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.1275 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.063 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 0.7234 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -25.8979 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) 153.8885 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 179.3284 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) -0.5079 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,20) -89.7003 calculate D2E/DX2 analytically ! ! D12 D(4,2,7,8) 26.2916 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,9) -153.5446 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,20) 117.2629 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,7) -1.0404 calculate D2E/DX2 analytically ! ! D16 D(6,5,9,7) 178.791 calculate D2E/DX2 analytically ! ! D17 D(2,7,9,5) 0.9608 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,5) -178.91 calculate D2E/DX2 analytically ! ! D19 D(20,7,9,5) 93.0068 calculate D2E/DX2 analytically ! ! D20 D(2,7,20,14) 4.3597 calculate D2E/DX2 analytically ! ! D21 D(8,7,20,14) 139.2117 calculate D2E/DX2 analytically ! ! D22 D(9,7,20,14) -104.6568 calculate D2E/DX2 analytically ! ! D23 D(15,10,11,12) 34.329 calculate D2E/DX2 analytically ! ! D24 D(15,10,11,17) -155.351 calculate D2E/DX2 analytically ! ! D25 D(16,10,11,12) -168.9515 calculate D2E/DX2 analytically ! ! D26 D(16,10,11,17) 1.3685 calculate D2E/DX2 analytically ! ! D27 D(11,10,15,14) -32.7039 calculate D2E/DX2 analytically ! ! D28 D(11,10,15,21) 88.013 calculate D2E/DX2 analytically ! ! D29 D(11,10,15,22) -156.6444 calculate D2E/DX2 analytically ! ! D30 D(16,10,15,14) 169.5377 calculate D2E/DX2 analytically ! ! D31 D(16,10,15,21) -69.7454 calculate D2E/DX2 analytically ! ! D32 D(16,10,15,22) 45.5972 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) -0.0453 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,18) 170.2871 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) -170.4024 calculate D2E/DX2 analytically ! ! D36 D(17,11,12,18) -0.0701 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) -34.3865 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,19) 169.0064 calculate D2E/DX2 analytically ! ! D39 D(18,12,13,14) 155.319 calculate D2E/DX2 analytically ! ! D40 D(18,12,13,19) -1.2881 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) 33.0526 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,20) 157.0458 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,23) -87.62 calculate D2E/DX2 analytically ! ! D44 D(19,13,14,15) -169.2947 calculate D2E/DX2 analytically ! ! D45 D(19,13,14,20) -45.3015 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,23) 70.0327 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,10) -0.231 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,21) -119.9083 calculate D2E/DX2 analytically ! ! D49 D(13,14,15,22) 123.8374 calculate D2E/DX2 analytically ! ! D50 D(20,14,15,10) -124.3407 calculate D2E/DX2 analytically ! ! D51 D(20,14,15,21) 115.982 calculate D2E/DX2 analytically ! ! D52 D(20,14,15,22) -0.2723 calculate D2E/DX2 analytically ! ! D53 D(23,14,15,10) 119.394 calculate D2E/DX2 analytically ! ! D54 D(23,14,15,21) -0.2833 calculate D2E/DX2 analytically ! ! D55 D(23,14,15,22) -116.5376 calculate D2E/DX2 analytically ! ! D56 D(13,14,20,7) -42.6991 calculate D2E/DX2 analytically ! ! D57 D(15,14,20,7) 83.2662 calculate D2E/DX2 analytically ! ! D58 D(23,14,20,7) -158.6785 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 -0.726017 1.341444 -0.215962 2 6 0 0.682388 1.310386 -0.278316 3 1 0 -1.364737 2.170094 -0.530524 4 1 0 1.325978 2.109601 -0.653400 5 6 0 -1.198282 -0.063977 -0.343103 6 8 0 -2.291617 -0.605840 -0.368118 7 6 0 1.078645 -0.114819 -0.440787 8 8 0 2.140584 -0.705258 -0.556021 9 8 0 -0.081256 -0.915579 -0.462102 10 6 0 -1.275007 1.719552 1.850278 11 6 0 -0.592659 2.935217 1.878574 12 6 0 0.802341 2.908737 1.814041 13 6 0 1.432539 1.667970 1.725991 14 6 0 0.847417 0.491902 2.428731 15 6 0 -0.672905 0.519456 2.495760 16 1 0 -2.368803 1.695388 1.716238 17 1 0 -1.135687 3.887159 1.790369 18 1 0 1.370489 3.839449 1.673280 19 1 0 2.507778 1.602340 1.492538 20 1 0 1.194672 -0.462196 1.946467 21 1 0 -0.995320 0.521754 3.574766 22 1 0 -1.094907 -0.418702 2.042797 23 1 0 1.263306 0.486079 3.475304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410127 0.000000 3 H 1.092508 2.234598 0.000000 4 H 2.234301 1.092539 2.694198 0.000000 5 C 1.488088 2.330234 2.248090 3.345537 0.000000 6 O 2.503231 3.539024 2.931091 4.532328 1.220501 7 C 2.329819 1.488162 3.346491 2.248205 2.279589 8 O 3.538648 2.503253 4.533826 2.931979 3.406553 9 O 2.360181 2.360477 3.342662 3.341948 1.409658 10 C 2.171106 2.920569 2.424718 3.631207 2.828035 11 C 2.635333 2.986301 2.642967 3.282332 3.781243 12 C 2.985498 2.635730 3.277012 2.645955 4.182439 13 C 2.921843 2.169756 3.628876 2.422374 3.768556 14 C 3.192462 2.832888 4.057973 3.513617 3.489548 15 C 2.834064 3.187144 3.515912 4.054788 2.945430 16 H 2.560745 3.665547 2.506279 4.408873 2.950656 17 H 3.267088 3.771553 2.896087 3.897629 4.490779 18 H 3.768899 3.267777 3.889082 2.899620 5.089314 19 H 3.666669 2.559923 4.405848 2.501802 4.458819 20 H 3.408556 2.890352 4.428883 3.659329 3.335706 21 H 3.887677 4.275849 4.439246 5.078097 3.966607 22 H 2.887245 3.396482 3.660144 4.418425 2.414340 23 H 4.279544 3.886722 5.078304 4.436885 4.576266 6 7 8 9 10 6 O 0.000000 7 C 3.406618 0.000000 8 O 4.437296 1.220496 0.000000 9 O 2.233936 1.409625 2.233747 0.000000 10 C 3.370789 3.762124 4.830760 3.703520 0.000000 11 C 4.524728 4.180361 5.162454 4.535299 1.394360 12 C 5.165911 3.781863 4.524274 4.537286 2.393919 13 C 4.839922 2.828163 3.367658 3.708646 2.710888 14 C 4.345219 2.942059 3.466153 3.346692 2.519210 15 C 3.476825 3.477577 4.327703 3.340407 1.489767 16 H 3.105824 4.451349 5.591139 4.098193 1.102243 17 H 5.116862 5.088925 6.109812 5.408489 2.172906 18 H 6.110558 4.493406 5.120273 5.410889 3.394693 19 H 5.601096 2.954454 3.107480 4.106535 3.801471 20 H 4.187140 2.415184 2.686312 2.763105 3.296755 21 H 4.300952 4.564124 5.329433 4.381523 2.118208 22 H 2.698082 3.314343 4.159853 2.747526 2.154444 23 H 5.348051 3.966226 4.294239 4.390405 3.256563 11 12 13 14 15 11 C 0.000000 12 C 1.396743 0.000000 13 C 2.393872 1.394419 0.000000 14 C 2.888993 2.494187 1.489748 0.000000 15 C 2.494646 2.889595 2.518834 1.522048 0.000000 16 H 2.172145 3.396753 3.801453 3.507149 2.206024 17 H 1.099479 2.171134 3.394809 3.983463 3.471767 18 H 2.171113 1.099469 2.173005 3.471367 3.984255 19 H 3.396806 2.172223 1.102246 2.205976 3.506542 20 H 3.839476 3.396270 2.154715 1.124040 2.180185 21 H 2.977248 3.468346 3.259797 2.170245 1.126149 22 H 3.395290 3.837151 3.292803 2.179625 1.124011 23 H 3.463008 2.973475 2.117924 1.126194 2.170146 16 17 18 19 20 16 H 0.000000 17 H 2.515935 0.000000 18 H 4.310585 2.509363 0.000000 19 H 4.882595 4.310909 2.516099 0.000000 20 H 4.172113 4.936783 4.313895 2.488494 0.000000 21 H 2.591910 3.811788 4.496643 4.216044 2.900962 22 H 2.489745 4.313447 4.934225 4.167341 2.292017 23 H 4.212951 4.490158 3.808395 2.593475 1.800356 21 22 23 21 H 0.000000 22 H 1.800362 0.000000 23 H 2.261096 2.903769 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 0.294465 -0.707708 -1.098639 2 6 0 0.289381 0.702406 -1.101812 3 1 0 -0.063168 -1.353098 -1.904335 4 1 0 -0.069477 1.341081 -1.912341 5 6 0 1.429572 -1.136794 -0.237347 6 8 0 1.896308 -2.213324 0.098602 7 6 0 1.419683 1.142772 -0.239768 8 8 0 1.875854 2.223923 0.095837 9 8 0 2.075990 0.006381 0.274933 10 6 0 -1.364112 -1.358917 0.141824 11 6 0 -2.303879 -0.710611 -0.658663 12 6 0 -2.310144 0.686094 -0.666757 13 6 0 -1.376796 1.351901 0.126947 14 6 0 -0.969710 0.766727 1.435076 15 6 0 -0.959677 -0.755270 1.442381 16 1 0 -1.200419 -2.444557 0.044206 17 1 0 -2.910682 -1.273863 -1.382120 18 1 0 -2.921051 1.235432 -1.397409 19 1 0 -1.223263 2.437912 0.017621 20 1 0 0.037800 1.160222 1.740941 21 1 0 -1.681720 -1.125904 2.223082 22 1 0 0.054602 -1.131726 1.747210 23 1 0 -1.700542 1.135068 2.208719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202012 0.8810625 0.6755433 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 424.7576990307 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 ermaleic_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= 12.518527 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390472 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276853 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411734 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373720 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.374078 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.511D-04 DiagD=F ESCF= -1.374288 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.224D-04 DiagD=F ESCF= -1.374196 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374198 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374201 Diff=-0.316D-05 RMSDP= 0.424D-05. It= 11 PL= 0.734D-05 DiagD=F ESCF= -1.374200 Diff= 0.998D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.537D-05 DiagD=F ESCF= -1.374200 Diff=-0.161D-06 RMSDP= 0.917D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374200 Diff=-0.575D-07 RMSDP= 0.363D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374200 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.442D-05 DiagD=F ESCF= -1.374200 Diff=-0.119D-06 RMSDP= 0.918D-05. It= 16 PL= 0.703D-06 DiagD=F ESCF= -1.374201 Diff=-0.739D-06 RMSDP= 0.136D-06. It= 17 PL= 0.385D-06 DiagD=F ESCF= -1.374200 Diff= 0.578D-06 RMSDP= 0.101D-06. It= 18 PL= 0.160D-06 DiagD=F ESCF= -1.374200 Diff=-0.100D-09 RMSDP= 0.101D-06. It= 19 PL= 0.820D-07 DiagD=F ESCF= -1.374200 Diff=-0.116D-09 RMSDP= 0.451D-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= 1.6178088846D-04 Max difference between analytic and numerical forces: I= 23 Difference= 1.1688711726D-04 Energy= -0.050501925592 NIter= 20. Dipole moment= -2.074234 -0.007399 -0.699723 ********************************************************************** 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 -- -1.55594 -1.45662 -1.44463 -1.36900 -1.23233 Alpha occ. eigenvalues -- -1.19008 -1.18100 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83220 -0.81026 -0.67970 -0.66432 -0.65441 Alpha occ. eigenvalues -- -0.64683 -0.63205 -0.59049 -0.58326 -0.57025 Alpha occ. eigenvalues -- -0.55537 -0.54829 -0.54274 -0.52981 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46961 -0.45540 -0.45520 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42551 -0.36673 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03386 0.05260 0.06311 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13830 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205390 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204933 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829341 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829371 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.677331 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263150 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 3.677345 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263253 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080759 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148918 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148932 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 4.080758 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151582 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151538 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861877 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 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 0.861942 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892352 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897037 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892553 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897195 Mulliken atomic charges: 1 1 C -0.205390 2 C -0.204933 3 H 0.170659 4 H 0.170629 5 C 0.322669 6 O -0.263150 7 C 0.322655 8 O -0.263253 9 O -0.264597 10 C -0.080759 11 C -0.148918 12 C -0.148932 13 C -0.080758 14 C -0.151582 15 C -0.151538 16 H 0.138123 17 H 0.140077 18 H 0.140076 19 H 0.138058 20 H 0.107648 21 H 0.102963 22 H 0.107447 23 H 0.102805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034731 2 C -0.034304 3 H 0.000000 4 H 0.000000 5 C 0.322669 6 O -0.263150 7 C 0.322655 8 O -0.263253 9 O -0.264597 10 C 0.057364 11 C -0.008841 12 C -0.008856 13 C 0.057300 14 C 0.058872 15 C 0.058872 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 -0.137226 2 C -0.135214 3 H 0.094696 4 H 0.094398 5 C 1.155937 6 O -0.718481 7 C 1.154149 8 O -0.717730 9 O -0.819761 10 C -0.118854 11 C -0.157063 12 C -0.156928 13 C -0.119802 14 C -0.062989 15 C -0.063472 16 H 0.098299 17 H 0.140640 18 H 0.140688 19 H 0.098384 20 H 0.057344 21 H 0.058255 22 H 0.057110 23 H 0.058015 Sum of APT charges= 0.00039 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042530 2 C -0.040816 3 H 0.000000 4 H 0.000000 5 C 1.155937 6 O -0.718481 7 C 1.154149 8 O -0.717730 9 O -0.819761 10 C -0.020555 11 C -0.016422 12 C -0.016240 13 C -0.021418 14 C 0.052370 15 C 0.051892 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= 0.00039 Full mass-weighted force constant matrix: Low frequencies --- -811.4091 -5.5603 -4.4596 -3.5018 0.0277 0.0467 Low frequencies --- 0.0614 60.6306 123.7592 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3146811 16.5628014 8.9842062 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -811.4091 60.6303 123.7591 Red. masses -- 7.0385 4.4875 7.1662 Frc consts -- 2.7303 0.0097 0.0647 IR Inten -- 96.5694 0.5526 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.12 0.23 0.01 -0.03 0.03 0.01 -0.18 0.06 2 6 -0.25 0.12 0.23 -0.01 -0.03 -0.03 -0.01 -0.18 -0.06 3 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 -0.26 0.13 4 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 -0.26 -0.13 5 6 -0.02 0.00 -0.01 0.00 0.04 0.09 0.11 -0.07 0.00 6 8 0.01 0.00 0.00 -0.01 0.07 0.19 0.33 -0.01 -0.12 7 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 -0.11 -0.07 0.00 8 8 0.01 0.00 0.00 0.01 0.07 -0.19 -0.32 -0.01 0.11 9 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 10 6 0.32 0.07 -0.16 -0.09 -0.04 -0.12 -0.15 0.06 0.03 11 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 -0.08 0.15 0.02 12 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 0.08 0.15 -0.02 13 6 0.32 -0.07 -0.16 0.10 -0.04 0.12 0.15 0.06 -0.03 14 6 0.00 0.00 0.00 0.10 -0.18 0.05 0.04 0.04 0.00 15 6 0.00 0.00 0.00 -0.09 -0.19 -0.05 -0.05 0.04 0.00 16 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 -0.30 0.04 0.05 17 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 -0.15 0.21 0.04 18 1 -0.18 0.05 0.18 0.07 0.21 0.13 0.15 0.21 -0.04 19 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 0.30 0.04 -0.05 20 1 -0.02 -0.01 0.08 0.17 -0.33 0.02 0.04 -0.01 0.07 21 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 -0.02 0.09 0.05 22 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 -0.05 -0.02 -0.06 23 1 -0.07 0.03 -0.08 0.19 -0.14 0.12 0.01 0.09 -0.05 4 5 6 A A A Frequencies -- 139.2713 167.3773 219.1892 Red. masses -- 8.3874 14.3727 4.4567 Frc consts -- 0.0959 0.2372 0.1262 IR Inten -- 4.1414 0.3579 0.2200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 2 6 -0.02 0.00 0.20 -0.01 0.00 0.09 0.01 0.10 0.00 3 1 -0.04 0.01 0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 4 1 -0.04 -0.01 0.20 -0.06 0.00 0.10 0.15 0.09 -0.07 5 6 0.11 0.00 0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 6 8 0.29 0.01 -0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 7 6 0.11 0.00 0.03 0.11 0.00 -0.06 0.04 0.07 0.03 8 8 0.30 -0.01 -0.19 -0.14 0.00 0.29 0.04 0.05 0.08 9 8 0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 10 6 -0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 0.16 11 6 -0.10 0.00 -0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 12 6 -0.10 0.00 -0.05 -0.05 0.00 -0.03 0.09 -0.09 -0.07 13 6 -0.17 0.00 0.02 -0.08 0.00 0.00 0.20 -0.11 -0.15 14 6 -0.24 0.00 0.04 -0.10 0.00 0.01 0.14 -0.04 -0.09 15 6 -0.24 0.00 0.04 -0.10 0.00 0.00 -0.14 -0.04 0.10 16 1 -0.18 -0.01 0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 17 1 -0.04 0.00 -0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 18 1 -0.05 0.00 -0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 19 1 -0.19 0.00 0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 20 1 -0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 -0.15 21 1 -0.26 -0.01 0.02 -0.09 -0.01 0.00 -0.24 0.18 0.12 22 1 -0.24 0.01 0.05 -0.09 0.00 -0.01 -0.22 -0.20 0.16 23 1 -0.26 0.00 0.02 -0.10 0.00 0.00 0.23 0.18 -0.12 7 8 9 A A A Frequencies -- 234.7942 258.1905 359.5225 Red. masses -- 3.8326 1.9074 3.0025 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3671 0.1299 2.7934 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 2 6 0.04 0.00 0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 3 1 0.04 0.00 0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 4 1 0.04 0.00 0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 5 6 0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 6 8 0.06 0.02 0.07 -0.03 0.01 0.03 0.03 0.02 0.03 7 6 0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 -0.05 8 8 0.06 -0.02 0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 9 8 0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 6 -0.07 0.00 -0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 11 6 -0.22 0.00 0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 12 6 -0.22 0.00 0.08 0.07 0.02 -0.05 -0.07 0.00 0.12 13 6 -0.07 0.00 -0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 14 6 0.13 0.00 -0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 15 6 0.12 0.00 -0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 16 1 -0.09 0.00 -0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 17 1 -0.39 0.00 0.22 -0.16 0.03 0.12 -0.20 0.00 0.24 18 1 -0.39 0.00 0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 19 1 -0.09 0.00 -0.14 0.15 -0.03 -0.02 0.23 -0.06 -0.12 20 1 0.15 0.01 -0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 21 1 0.22 0.02 -0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 22 1 0.15 -0.01 -0.26 0.27 0.12 -0.29 -0.20 0.00 0.24 23 1 0.23 -0.01 -0.05 -0.40 -0.21 -0.14 -0.33 0.00 -0.12 10 11 12 A A A Frequencies -- 390.6222 446.6441 500.6925 Red. masses -- 11.0356 7.0391 2.1223 Frc consts -- 0.9921 0.8274 0.3135 IR Inten -- 19.5990 0.0286 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.03 -0.11 -0.21 -0.02 0.29 0.00 0.01 -0.04 2 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 3 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 4 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.03 0.07 0.09 5 6 -0.13 -0.02 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 6 8 0.30 0.28 0.25 -0.02 0.00 -0.15 0.02 0.01 0.03 7 6 -0.13 0.01 -0.12 0.13 0.07 -0.26 -0.01 -0.02 0.04 8 8 0.31 -0.28 0.25 0.03 -0.01 0.15 -0.02 0.01 -0.03 9 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 10 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 11 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 12 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 13 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 14 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 15 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 16 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.09 17 1 0.15 0.00 -0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 18 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 19 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 20 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 21 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 22 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 23 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 13 14 15 A A A Frequencies -- 554.8879 581.9688 601.4635 Red. masses -- 6.2296 5.5742 5.5631 Frc consts -- 1.1301 1.1123 1.1857 IR Inten -- 17.5286 0.4752 1.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 2 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 3 1 0.35 -0.34 0.11 0.04 -0.03 0.00 0.03 0.00 -0.04 4 1 -0.34 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 5 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 6 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 7 6 -0.23 0.13 -0.06 -0.08 0.01 0.03 0.09 0.00 -0.09 8 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 9 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 10 6 -0.01 -0.01 -0.03 0.10 0.07 0.12 -0.04 0.31 0.04 11 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 12 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 13 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 14 6 0.02 0.05 0.05 -0.04 -0.21 -0.21 0.05 -0.03 0.18 15 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 16 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 17 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 18 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.02 0.19 -0.13 19 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 20 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 21 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 22 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 23 1 0.05 0.05 0.07 0.00 -0.15 -0.19 0.22 0.13 0.24 16 17 18 A A A Frequencies -- 674.0786 698.1136 734.5280 Red. masses -- 6.7836 12.1726 6.0603 Frc consts -- 1.8161 3.4953 1.9265 IR Inten -- 9.2569 0.8884 4.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 2 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 3 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 4 1 0.29 0.08 -0.11 0.01 0.25 0.13 -0.42 0.22 0.16 5 6 -0.27 0.03 0.32 0.05 0.39 -0.05 -0.09 -0.06 0.30 6 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 7 6 -0.27 -0.03 0.32 0.06 -0.39 -0.05 0.09 -0.06 -0.30 8 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 9 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 10 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 11 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 12 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 13 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 14 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.09 17 1 0.07 -0.07 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 18 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 19 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 20 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 21 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 22 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 23 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.3869 802.0900 819.6636 Red. masses -- 5.8284 1.1460 1.2134 Frc consts -- 2.0434 0.4344 0.4803 IR Inten -- 7.6192 72.1749 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 2 6 0.02 0.24 -0.24 -0.02 -0.01 0.03 -0.01 -0.01 0.02 3 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 4 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 5 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 6 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 8 8 -0.03 -0.13 -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 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 11 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 12 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 13 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 14 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 15 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 16 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 17 1 0.00 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 18 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 19 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 20 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.30 21 1 0.05 -0.01 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 22 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.14 -0.27 0.31 23 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.31 -0.26 -0.24 22 23 24 A A A Frequencies -- 877.5693 891.5423 970.7721 Red. masses -- 1.5099 1.1529 1.4796 Frc consts -- 0.6851 0.5399 0.8215 IR Inten -- 1.2914 13.5871 1.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 2 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 3 1 0.02 0.07 -0.02 0.38 0.10 -0.28 -0.41 -0.17 0.33 4 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.40 -0.15 -0.32 5 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 6 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 8 8 0.00 -0.01 -0.01 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 0.00 0.00 10 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 11 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 12 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 13 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 14 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 15 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 16 1 -0.51 -0.18 0.29 -0.24 -0.06 0.09 0.17 -0.01 -0.14 17 1 -0.04 0.01 0.15 0.28 0.06 -0.28 0.25 0.03 -0.14 18 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.24 0.03 0.13 19 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.19 0.00 0.15 20 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 21 1 -0.14 0.03 -0.19 -0.06 0.08 -0.02 -0.11 -0.01 -0.19 22 1 -0.03 0.02 0.11 -0.03 -0.08 0.07 -0.02 0.02 0.05 23 1 0.13 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.6074 984.4714 996.7337 Red. masses -- 1.3217 1.4607 2.0620 Frc consts -- 0.7427 0.8341 1.2069 IR Inten -- 0.0554 2.7472 0.1106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 2 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 3 1 0.25 0.17 -0.22 -0.24 -0.13 0.22 -0.28 -0.11 0.22 4 1 0.27 -0.18 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 5 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 6 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 8 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 11 6 0.02 0.00 -0.04 0.10 0.01 -0.09 -0.07 -0.08 -0.07 12 6 0.02 0.01 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 13 6 -0.07 0.04 0.03 0.01 0.00 -0.01 -0.02 0.14 0.00 14 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 15 6 0.03 -0.03 0.03 -0.01 0.00 0.01 0.06 -0.05 0.03 16 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.29 17 1 -0.19 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 18 1 -0.21 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 19 1 0.36 -0.06 -0.27 -0.15 0.03 0.06 0.34 0.05 -0.29 20 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 21 1 -0.03 0.15 0.06 0.03 0.00 0.04 -0.08 -0.14 -0.13 22 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.01 -0.11 0.18 23 1 -0.03 -0.15 0.07 -0.03 -0.01 -0.04 0.09 -0.13 0.13 28 29 30 A A A Frequencies -- 1059.1518 1063.9817 1069.1882 Red. masses -- 1.6384 2.0730 2.1127 Frc consts -- 1.0829 1.3826 1.4230 IR Inten -- 0.0668 1.9106 18.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.08 0.04 0.08 2 6 0.00 0.00 0.04 -0.01 0.01 -0.04 -0.08 0.03 -0.08 3 1 -0.22 0.03 0.05 -0.11 -0.18 0.15 0.46 -0.38 0.23 4 1 0.22 0.03 -0.04 -0.12 0.18 0.15 -0.46 -0.39 -0.23 5 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 0.03 -0.05 6 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 7 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 0.03 0.05 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 9 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 -0.18 0.00 10 6 0.06 0.03 -0.03 0.01 -0.07 -0.07 0.01 0.02 0.00 11 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 12 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.02 13 6 -0.06 0.03 0.03 0.01 0.06 -0.07 -0.01 0.02 0.00 14 6 0.13 0.00 0.02 0.03 0.15 0.12 0.03 0.00 0.02 15 6 -0.13 -0.01 -0.02 0.03 -0.14 0.12 -0.03 0.00 -0.02 16 1 -0.17 -0.03 0.16 -0.30 -0.08 -0.41 -0.06 0.00 0.06 17 1 0.13 -0.15 0.06 -0.06 0.16 -0.10 0.08 -0.08 0.02 18 1 -0.13 -0.15 -0.07 -0.06 -0.15 -0.09 -0.08 -0.08 -0.02 19 1 0.16 -0.03 -0.17 -0.31 0.08 -0.41 0.06 0.00 -0.06 20 1 0.01 -0.10 0.45 0.01 0.18 0.07 0.01 -0.06 0.13 21 1 0.21 -0.04 0.24 0.04 -0.18 0.08 0.03 -0.03 0.02 22 1 -0.01 -0.11 -0.45 0.02 -0.17 0.09 -0.01 -0.07 -0.13 23 1 -0.21 -0.04 -0.24 0.04 0.19 0.08 -0.03 -0.03 -0.02 31 32 33 A A A Frequencies -- 1095.7233 1099.6629 1101.7766 Red. masses -- 1.1574 5.4777 1.6990 Frc consts -- 0.8187 3.9027 1.2152 IR Inten -- 3.4006 2.7174 9.3266 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 0.24 0.01 0.20 -0.03 -0.02 0.01 2 6 0.05 -0.02 0.03 0.24 -0.01 0.20 0.04 -0.02 -0.01 3 1 -0.32 0.55 -0.23 0.35 -0.19 0.33 0.11 0.09 -0.14 4 1 -0.32 -0.56 -0.22 0.35 0.19 0.33 -0.11 0.10 0.15 5 6 -0.03 0.00 0.00 -0.02 0.07 -0.04 0.00 -0.01 0.00 6 8 -0.01 0.03 -0.01 -0.07 0.13 -0.05 0.00 -0.01 0.00 7 6 -0.03 0.00 0.00 -0.02 -0.07 -0.04 0.00 -0.01 0.00 8 8 -0.01 -0.03 -0.01 -0.07 -0.13 -0.05 0.00 -0.01 0.00 9 8 0.02 0.00 0.01 -0.24 0.00 -0.18 0.00 0.03 0.00 10 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 11 6 0.00 0.00 0.00 0.00 0.01 0.02 0.05 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 13 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 14 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 15 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 16 1 -0.12 -0.01 -0.04 -0.17 -0.01 -0.09 0.14 0.11 0.01 17 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.35 0.20 18 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.15 -0.36 -0.19 19 1 -0.13 0.01 -0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 20 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 21 1 0.00 -0.11 -0.04 0.00 -0.11 -0.04 -0.12 -0.17 -0.27 22 1 0.02 0.03 0.03 0.01 0.01 0.01 -0.07 -0.26 -0.11 23 1 -0.01 0.10 -0.04 0.00 0.11 -0.05 0.12 -0.16 0.27 34 35 36 A A A Frequencies -- 1160.5406 1167.4175 1182.3173 Red. masses -- 1.1597 1.1566 1.2225 Frc consts -- 0.9203 0.9287 1.0069 IR Inten -- 1.3529 3.2033 0.6699 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 1 -0.09 0.03 0.01 -0.03 0.00 0.01 -0.08 0.03 0.02 4 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 11 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 12 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 13 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 14 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 15 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.04 16 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 17 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 18 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 19 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.06 0.38 20 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 21 1 0.09 0.39 0.29 0.01 0.51 0.17 0.05 0.10 0.12 22 1 -0.09 -0.35 -0.29 -0.07 -0.41 -0.07 -0.02 -0.08 0.01 23 1 0.09 -0.38 0.29 -0.02 0.51 -0.18 0.05 -0.10 0.12 37 38 39 A A A Frequencies -- 1198.8663 1203.0206 1208.5177 Red. masses -- 1.4489 1.5063 2.0854 Frc consts -- 1.2269 1.2844 1.7945 IR Inten -- 87.6981 0.8735 167.5477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 2 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 3 1 -0.11 0.12 -0.07 0.07 -0.01 -0.03 -0.21 0.21 -0.12 4 1 0.11 0.12 0.07 0.07 0.01 -0.03 0.21 0.21 0.12 5 6 0.05 0.06 0.05 0.00 0.00 0.00 0.08 0.10 0.07 6 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 7 6 -0.05 0.06 -0.05 0.00 0.00 0.00 -0.08 0.10 -0.08 8 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 9 8 0.00 -0.11 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 10 6 0.01 -0.01 0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 11 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 12 6 0.00 0.01 -0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 13 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 14 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 15 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 16 1 0.31 0.00 0.47 -0.11 0.10 -0.22 -0.25 0.01 -0.41 17 1 -0.12 0.28 -0.10 -0.21 0.55 -0.10 0.10 -0.25 0.09 18 1 0.11 0.27 0.09 -0.21 -0.56 -0.10 -0.10 -0.25 -0.09 19 1 -0.31 -0.01 -0.47 -0.11 -0.11 -0.21 0.25 0.02 0.41 20 1 0.04 -0.18 0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 21 1 0.00 -0.04 -0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 22 1 -0.03 -0.18 -0.05 0.01 0.06 -0.04 0.03 0.19 0.07 23 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 40 41 42 A A A Frequencies -- 1242.7588 1303.9583 1335.8530 Red. masses -- 1.1068 2.6434 1.3209 Frc consts -- 1.0071 2.6482 1.3888 IR Inten -- 3.2055 0.0670 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.17 -0.09 0.16 0.01 0.00 0.01 2 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 -0.01 0.00 -0.01 3 1 0.05 0.00 -0.02 -0.22 0.57 -0.21 -0.02 0.03 0.00 4 1 0.05 0.00 -0.02 0.21 0.57 0.20 0.02 0.03 0.00 5 6 0.00 0.00 0.00 -0.07 -0.04 -0.05 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.02 0.05 0.02 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 -0.01 0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.07 11 6 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 0.06 -0.02 12 6 0.02 0.01 0.02 0.00 -0.01 0.00 0.03 0.06 0.02 13 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 0.07 14 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 15 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 16 1 0.12 0.02 0.23 -0.03 0.00 0.00 0.20 -0.01 0.31 17 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 0.19 -0.39 0.14 18 1 0.03 0.04 0.04 0.03 0.07 0.02 -0.18 -0.39 -0.13 19 1 0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 -0.02 -0.31 20 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 -0.06 0.23 -0.16 21 1 -0.07 -0.36 -0.21 0.02 -0.03 0.00 0.01 0.22 0.12 22 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 0.05 0.23 0.16 23 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 -0.02 0.22 -0.13 43 44 45 A A A Frequencies -- 1391.6547 1401.6093 1409.6091 Red. masses -- 8.1286 1.1168 3.5083 Frc consts -- 9.2753 1.2926 4.1072 IR Inten -- 220.1752 5.4207 1.5192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.23 0.25 -0.20 0.00 -0.01 0.01 0.01 0.01 -0.02 4 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 5 6 0.32 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 11 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 12 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 13 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 14 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 15 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 16 1 -0.01 0.00 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 17 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.00 18 1 0.00 0.00 0.01 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 19 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 20 1 -0.06 0.04 0.12 0.23 -0.24 -0.39 0.05 -0.27 0.27 21 1 0.11 -0.08 0.06 0.35 -0.25 0.19 0.07 0.19 0.18 22 1 -0.07 -0.05 0.14 -0.23 -0.24 0.40 0.05 0.28 0.27 23 1 0.10 0.07 0.05 -0.35 -0.26 -0.19 0.07 -0.19 0.19 46 47 48 A A A Frequencies -- 1415.2723 1442.4060 1470.8491 Red. masses -- 1.1212 2.2875 6.0555 Frc consts -- 1.3232 2.8040 7.7185 IR Inten -- 3.2536 2.8674 95.6441 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 -0.10 0.38 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.38 0.04 3 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.37 0.07 0.07 4 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -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 -0.01 0.01 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 -0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 11 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 12 6 -0.01 0.01 -0.01 0.03 0.05 0.02 0.07 0.15 0.06 13 6 0.00 0.01 0.00 0.02 -0.07 0.08 -0.02 -0.06 -0.18 14 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 15 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 0.00 0.06 16 1 0.00 -0.01 0.01 0.05 -0.07 0.03 -0.13 0.01 0.11 17 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 0.00 -0.06 0.06 18 1 -0.01 0.00 -0.01 -0.11 -0.24 -0.07 -0.01 0.06 0.06 19 1 0.00 0.01 0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 20 1 0.23 -0.24 -0.40 -0.01 -0.33 0.32 0.03 -0.11 0.08 21 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 0.04 0.19 0.16 22 1 0.22 0.23 -0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 23 1 -0.35 -0.26 -0.19 0.15 -0.27 0.24 0.04 -0.19 0.17 49 50 51 A A A Frequencies -- 1544.2435 1665.7745 1691.7012 Red. masses -- 4.5812 9.5870 8.3928 Frc consts -- 6.4366 15.6735 14.1515 IR Inten -- 1.8865 14.3220 17.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.01 -0.01 2 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 3 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 4 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 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 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 11 6 0.09 0.24 0.08 -0.14 0.44 -0.12 -0.25 0.18 -0.23 12 6 0.09 -0.23 0.09 -0.14 -0.44 -0.11 0.25 0.19 0.23 13 6 -0.17 -0.01 -0.22 0.11 0.13 0.16 -0.26 -0.14 -0.30 14 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 15 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 16 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 17 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 18 1 0.26 0.16 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 19 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 20 1 0.03 -0.12 0.13 0.00 0.08 -0.11 -0.01 -0.04 0.15 21 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 22 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 23 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2098.6757 2176.0477 2980.3737 Red. masses -- 13.1566 12.8707 1.0869 Frc consts -- 34.1416 35.9079 5.6884 IR Inten -- 632.2197 202.5450 0.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 4 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 5 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 6 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 7 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 -0.13 -0.32 -0.10 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 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.40 -0.16 -0.14 21 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.33 0.18 -0.38 22 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.15 0.14 23 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.39 55 56 57 A A A Frequencies -- 3003.0579 3071.7037 3072.9699 Red. masses -- 1.0939 1.0479 1.0516 Frc consts -- 5.8124 5.8255 5.8511 IR Inten -- 17.1142 11.6766 4.7735 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 0.06 0.00 -0.02 -0.02 -0.02 -0.04 -0.01 -0.03 -0.03 15 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.02 -0.03 0.03 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 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 -0.38 -0.16 -0.13 0.54 0.20 0.15 0.45 0.16 0.12 21 1 -0.34 -0.19 0.40 -0.27 -0.12 0.27 0.33 0.15 -0.33 22 1 -0.39 0.16 -0.14 0.46 -0.16 0.12 -0.54 0.19 -0.14 23 1 -0.34 0.19 0.39 -0.33 0.14 0.32 -0.28 0.13 0.28 58 59 60 A A A Frequencies -- 3165.3150 3166.4746 3186.3853 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3688 6.3683 6.4447 IR Inten -- 57.4241 4.7591 32.7626 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 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 12 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 13 6 -0.01 -0.05 0.00 0.01 0.05 0.00 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 -0.11 0.69 0.06 -0.11 0.67 0.06 -0.02 0.11 0.01 17 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.36 0.46 18 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 19 1 0.10 0.68 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 20 1 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 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 61 62 63 A A A Frequencies -- 3196.5897 3224.5753 3230.6750 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5401 6.6200 6.6851 IR Inten -- 59.2153 46.3817 82.8459 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 -0.23 -0.41 -0.50 0.24 0.43 0.53 4 1 -0.01 0.02 -0.02 0.24 -0.42 0.53 0.23 -0.40 0.51 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 -0.01 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 0.01 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 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.39 -0.35 0.46 0.00 0.00 0.00 0.01 -0.01 0.01 19 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 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 -- 1479.052202048.369212671.54024 X 1.00000 -0.00006 0.00257 Y 0.00006 1.00000 0.00016 Z -0.00257 -0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22020 0.88106 0.67554 1 imaginary frequencies ignored. Zero-point vibrational energy 486492.9 (Joules/Mol) 116.27460 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.23 178.06 200.38 240.82 315.36 (Kelvin) 337.82 371.48 517.27 562.02 642.62 720.38 798.36 837.32 865.37 969.85 1004.43 1056.82 1109.85 1154.03 1179.31 1262.62 1282.73 1396.72 1405.12 1416.43 1434.08 1523.88 1530.83 1538.32 1576.50 1582.17 1585.21 1669.76 1679.65 1701.09 1724.90 1730.88 1738.79 1788.05 1876.10 1921.99 2002.28 2016.60 2028.11 2036.26 2075.30 2116.22 2221.82 2396.68 2433.98 3019.52 3130.84 4288.09 4320.73 4419.49 4421.31 4554.18 4555.85 4584.49 4599.17 4639.44 4648.22 Zero-point correction= 0.185295 (Hartree/Particle) Thermal correction to Energy= 0.195296 Thermal correction to Enthalpy= 0.196241 Thermal correction to Gibbs Free Energy= 0.149530 Sum of electronic and zero-point Energies= 0.134793 Sum of electronic and thermal Energies= 0.144794 Sum of electronic and thermal Enthalpies= 0.145739 Sum of electronic and thermal Free Energies= 0.099028 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.550 39.243 98.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.773 33.282 26.402 Vibration 1 0.597 1.973 4.437 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.883 2.465 Vibration 5 0.647 1.812 1.966 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.674 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.166402D-68 -68.778841 -158.369135 Total V=0 0.282446D+17 16.450936 37.879680 Vib (Bot) 0.174952D-82 -82.757080 -190.555219 Vib (Bot) 1 0.340568D+01 0.532204 1.225445 Vib (Bot) 2 0.164979D+01 0.217429 0.500650 Vib (Bot) 3 0.146028D+01 0.164437 0.378631 Vib (Bot) 4 0.120505D+01 0.081003 0.186517 Vib (Bot) 5 0.902740D+00 -0.044437 -0.102321 Vib (Bot) 6 0.837081D+00 -0.077233 -0.177835 Vib (Bot) 7 0.752948D+00 -0.123235 -0.283759 Vib (Bot) 8 0.509979D+00 -0.292448 -0.673386 Vib (Bot) 9 0.459398D+00 -0.337811 -0.777838 Vib (Bot) 10 0.384990D+00 -0.414551 -0.954538 Vib (Bot) 11 0.328050D+00 -0.484060 -1.114590 Vib (Bot) 12 0.281490D+00 -0.550537 -1.267659 Vib (Bot) 13 0.261323D+00 -0.582823 -1.342000 Vib (Bot) 14 0.247887D+00 -0.605746 -1.394783 Vib (V=0) 0.296960D+03 2.472697 5.693596 Vib (V=0) 1 0.394219D+01 0.595738 1.371736 Vib (V=0) 2 0.222390D+01 0.347114 0.799261 Vib (V=0) 3 0.204351D+01 0.310377 0.714670 Vib (V=0) 4 0.180466D+01 0.256395 0.590372 Vib (V=0) 5 0.153196D+01 0.185247 0.426547 Vib (V=0) 6 0.147504D+01 0.168804 0.388685 Vib (V=0) 7 0.140384D+01 0.147318 0.339213 Vib (V=0) 8 0.121420D+01 0.084289 0.194084 Vib (V=0) 9 0.117900D+01 0.071515 0.164670 Vib (V=0) 10 0.113104D+01 0.053480 0.123142 Vib (V=0) 11 0.109801D+01 0.040607 0.093500 Vib (V=0) 12 0.107379D+01 0.030920 0.071196 Vib (V=0) 13 0.106417D+01 0.027012 0.062197 Vib (V=0) 14 0.105808D+01 0.024517 0.056451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101841D+07 6.007923 13.833754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010312 0.000009596 0.000075478 2 6 -0.000072192 -0.000017473 -0.000038807 3 1 0.000012496 0.000010611 -0.000029671 4 1 0.000018884 0.000015994 -0.000002272 5 6 0.000026435 0.000033192 0.000000048 6 8 0.000021094 0.000002015 0.000054544 7 6 0.000026945 -0.000013068 -0.000086219 8 8 0.000046793 -0.000018716 -0.000005809 9 8 -0.000017985 -0.000004938 -0.000046207 10 6 -0.000012778 0.000003305 -0.000010539 11 6 -0.000026882 -0.000025644 0.000015271 12 6 0.000006648 -0.000037230 -0.000046133 13 6 0.000027014 -0.000002281 0.000046011 14 6 0.000009884 0.000044154 0.000082952 15 6 -0.000017203 -0.000019307 -0.000002782 16 1 0.000001863 -0.000003484 0.000000170 17 1 0.000000646 -0.000002736 -0.000014870 18 1 0.000003743 -0.000000091 0.000017577 19 1 -0.000006610 0.000000112 -0.000019367 20 1 -0.000039860 0.000031498 -0.000000050 21 1 0.000006525 0.000014809 0.000001431 22 1 -0.000027208 -0.000011978 0.000009806 23 1 0.000001434 -0.000008343 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086219 RMS 0.000028512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086661 RMS 0.000026956 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 --- -0.14803 0.00190 0.00642 0.00885 0.00948 Eigenvalues --- 0.01042 0.01338 0.01413 0.01620 0.01750 Eigenvalues --- 0.01976 0.02416 0.02643 0.03146 0.03225 Eigenvalues --- 0.03781 0.03806 0.04047 0.04301 0.04525 Eigenvalues --- 0.05208 0.06321 0.07931 0.08310 0.08587 Eigenvalues --- 0.08651 0.09700 0.10291 0.10591 0.11110 Eigenvalues --- 0.11223 0.11647 0.15350 0.15560 0.17973 Eigenvalues --- 0.19080 0.20611 0.23928 0.26852 0.29375 Eigenvalues --- 0.31140 0.31694 0.32037 0.32458 0.34665 Eigenvalues --- 0.35413 0.35543 0.36133 0.36324 0.36638 Eigenvalues --- 0.38511 0.39769 0.41089 0.41751 0.43540 Eigenvalues --- 0.48523 0.52339 0.58036 0.65419 0.73132 Eigenvalues --- 0.82784 1.17395 1.186681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.22487 -0.04466 0.00984 -0.04585 0.00256 R6 R7 R8 R9 R10 1 0.28297 0.30941 -0.00653 -0.00496 0.07307 R11 R12 R13 R14 R15 1 -0.00671 0.00489 0.08812 -0.18750 -0.00932 R16 R17 R18 R19 R20 1 -0.00585 0.18272 0.00082 -0.18078 0.00095 R21 R22 R23 R24 R25 1 -0.00006 -0.00386 0.02362 0.03032 -0.00027 R26 R27 A1 A2 A3 1 -0.00061 0.00449 0.07308 0.03761 0.02293 A4 A5 A6 A7 A8 1 0.04665 0.03273 0.03854 0.01053 -0.02619 A9 A10 A11 A12 A13 1 0.01578 0.02340 -0.02271 -0.07068 -0.00062 A14 A15 A16 A17 A18 1 0.02388 0.02261 -0.02043 0.03285 0.01910 A19 A20 A21 A22 A23 1 0.00313 0.02289 0.01931 -0.03961 0.02468 A24 A25 A26 A27 A28 1 -0.03932 0.01683 0.03215 0.01856 0.00101 A29 A30 A31 A32 A33 1 0.01470 0.00136 -0.02213 0.03052 -0.02056 A34 A35 A36 A37 A38 1 -0.00722 0.02399 -0.01573 -0.01594 -0.02406 A39 A40 A41 D1 D2 1 0.01285 0.01762 0.20318 -0.02501 -0.27195 D3 D4 D5 D6 D7 1 0.24901 0.00206 -0.07255 -0.03192 0.20000 D8 D9 D10 D11 D12 1 0.24064 0.06499 0.02842 0.02972 -0.16836 D13 D14 D15 D16 D17 1 -0.20493 -0.20363 0.05021 0.08230 -0.04874 D18 D19 D20 D21 D22 1 -0.07766 -0.11539 -0.08262 -0.05938 -0.06169 D23 D24 D25 D26 D27 1 -0.14384 -0.13042 0.01189 0.02532 0.13327 D28 D29 D30 D31 D32 1 0.10710 0.11097 -0.01872 -0.04489 -0.04102 D33 D34 D35 D36 D37 1 0.00442 0.02078 -0.01485 0.00151 0.13920 D38 D39 D40 D41 D42 1 -0.00575 0.12844 -0.01652 -0.13992 -0.08782 D43 D44 D45 D46 D47 1 -0.10797 0.00212 0.05422 0.03407 0.00448 D48 D49 D50 D51 D52 1 0.02571 0.01106 -0.03169 -0.01047 -0.02512 D53 D54 D55 D56 D57 1 -0.02841 -0.00718 -0.02183 -0.07197 -0.03009 D58 1 -0.04257 Angle between quadratic step and forces= 70.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372576 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66475 -0.00006 0.00000 -0.00001 -0.00001 2.66474 R2 2.06454 0.00002 0.00000 0.00009 0.00009 2.06463 R3 2.81208 -0.00001 0.00000 0.00007 0.00007 2.81215 R4 2.06460 0.00002 0.00000 0.00003 0.00003 2.06463 R5 2.81222 0.00002 0.00000 -0.00007 -0.00007 2.81215 R6 4.58205 -0.00002 0.00000 -0.00210 -0.00210 4.57995 R7 4.57762 0.00002 0.00000 0.00234 0.00234 4.57997 R8 2.30641 -0.00002 0.00000 0.00001 0.00001 2.30642 R9 2.66387 0.00002 0.00000 -0.00002 -0.00002 2.66384 R10 4.56244 0.00000 0.00000 0.00343 0.00343 4.56587 R11 2.30640 0.00005 0.00000 0.00001 0.00001 2.30642 R12 2.66380 -0.00001 0.00000 0.00004 0.00004 2.66385 R13 4.56404 0.00007 0.00000 0.00185 0.00185 4.56588 R14 2.63496 -0.00002 0.00000 0.00005 0.00005 2.63501 R15 2.81525 -0.00002 0.00000 -0.00003 -0.00003 2.81522 R16 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 R17 2.63946 0.00003 0.00000 0.00001 0.00001 2.63948 R18 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R19 2.63507 -0.00003 0.00000 -0.00006 -0.00006 2.63501 R20 2.07769 0.00000 0.00000 0.00001 0.00001 2.07770 R21 2.81522 -0.00002 0.00000 0.00000 0.00000 2.81522 R22 2.08294 0.00000 0.00000 -0.00002 -0.00002 2.08293 R23 2.87625 0.00004 0.00000 0.00004 0.00004 2.87629 R24 2.12413 0.00000 0.00000 -0.00005 -0.00005 2.12408 R25 2.12820 0.00000 0.00000 -0.00007 -0.00007 2.12813 R26 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R27 2.12407 0.00002 0.00000 0.00001 0.00001 2.12408 A1 2.19925 0.00000 0.00000 -0.00044 -0.00044 2.19881 A2 1.86753 -0.00002 0.00000 -0.00026 -0.00026 1.86726 A3 2.10158 0.00003 0.00000 -0.00006 -0.00006 2.10152 A4 2.19867 0.00001 0.00000 0.00014 0.00014 2.19881 A5 1.86698 0.00003 0.00000 0.00029 0.00029 1.86727 A6 2.10161 -0.00003 0.00000 -0.00009 -0.00009 2.10152 A7 2.35372 -0.00001 0.00000 -0.00004 -0.00004 2.35368 A8 1.90317 0.00003 0.00000 0.00014 0.00014 1.90332 A9 2.02629 -0.00002 0.00000 -0.00011 -0.00011 2.02619 A10 2.35363 -0.00003 0.00000 0.00005 0.00005 2.35368 A11 1.90348 -0.00001 0.00000 -0.00017 -0.00017 1.90331 A12 1.61343 -0.00001 0.00000 -0.00150 -0.00150 1.61193 A13 2.02607 0.00003 0.00000 0.00012 0.00012 2.02619 A14 1.55274 0.00005 0.00000 0.00501 0.00502 1.55776 A15 1.54356 -0.00006 0.00000 -0.00493 -0.00493 1.53864 A16 1.88344 -0.00004 0.00000 0.00003 0.00003 1.88346 A17 2.08949 -0.00001 0.00000 -0.00045 -0.00045 2.08905 A18 2.10272 0.00001 0.00000 0.00011 0.00011 2.10283 A19 2.02205 0.00001 0.00000 0.00005 0.00005 2.02209 A20 2.06154 0.00002 0.00000 -0.00004 -0.00004 2.06151 A21 2.10776 -0.00001 0.00000 0.00003 0.00003 2.10780 A22 2.10132 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A23 2.06141 0.00001 0.00000 0.00010 0.00010 2.06151 A24 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A25 2.10785 -0.00001 0.00000 -0.00006 -0.00006 2.10780 A26 2.08881 -0.00003 0.00000 0.00024 0.00023 2.08905 A27 2.10276 0.00001 0.00000 0.00007 0.00007 2.10283 A28 2.02200 0.00002 0.00000 0.00010 0.00010 2.02210 A29 1.98101 0.00003 0.00000 0.00025 0.00025 1.98125 A30 1.92448 -0.00002 0.00000 -0.00034 -0.00035 1.92414 A31 1.87277 0.00002 0.00000 0.00024 0.00024 1.87301 A32 1.92074 -0.00003 0.00000 -0.00045 -0.00045 1.92029 A33 1.90502 -0.00002 0.00000 0.00012 0.00012 1.90514 A34 1.85484 0.00003 0.00000 0.00021 0.00021 1.85505 A35 1.98144 0.00000 0.00000 -0.00019 -0.00019 1.98125 A36 1.87317 0.00001 0.00000 -0.00016 -0.00016 1.87301 A37 1.92412 -0.00002 0.00000 0.00002 0.00002 1.92414 A38 1.90520 -0.00001 0.00000 -0.00006 -0.00006 1.90514 A39 1.92001 0.00003 0.00000 0.00028 0.00028 1.92029 A40 1.85494 0.00000 0.00000 0.00011 0.00011 1.85505 A41 1.86205 0.00001 0.00000 0.00231 0.00230 1.86435 D1 -0.00441 0.00002 0.00000 0.00442 0.00442 0.00001 D2 -2.64172 0.00000 0.00000 0.00377 0.00377 -2.63796 D3 2.63509 0.00003 0.00000 0.00288 0.00288 2.63797 D4 -0.00223 0.00001 0.00000 0.00223 0.00223 0.00000 D5 -3.12524 -0.00003 0.00000 -0.00374 -0.00374 -3.12898 D6 0.01263 -0.00002 0.00000 -0.00273 -0.00272 0.00990 D7 -0.45200 -0.00003 0.00000 -0.00530 -0.00530 -0.45731 D8 2.68586 -0.00002 0.00000 -0.00429 -0.00429 2.68157 D9 3.12987 0.00002 0.00000 -0.00089 -0.00089 3.12899 D10 -0.00886 0.00000 0.00000 -0.00104 -0.00104 -0.00990 D11 -1.56557 0.00007 0.00000 0.00470 0.00470 -1.56086 D12 0.45888 -0.00001 0.00000 -0.00157 -0.00157 0.45731 D13 -2.67986 -0.00003 0.00000 -0.00172 -0.00172 -2.68158 D14 2.04662 0.00005 0.00000 0.00402 0.00402 2.05064 D15 -0.01816 0.00002 0.00000 0.00207 0.00207 -0.01609 D16 3.12049 0.00003 0.00000 0.00287 0.00287 3.12336 D17 0.01677 -0.00001 0.00000 -0.00068 -0.00067 0.01609 D18 -3.12257 -0.00003 0.00000 -0.00080 -0.00080 -3.12336 D19 1.62327 -0.00005 0.00000 -0.00396 -0.00396 1.61931 D20 0.07609 0.00008 0.00000 -0.00607 -0.00606 0.07003 D21 2.42970 0.00005 0.00000 -0.00583 -0.00583 2.42387 D22 -1.82661 0.00009 0.00000 -0.00575 -0.00575 -1.83236 D23 0.59915 0.00000 0.00000 0.00058 0.00058 0.59974 D24 -2.71139 -0.00001 0.00000 0.00035 0.00035 -2.71104 D25 -2.94876 0.00000 0.00000 -0.00022 -0.00022 -2.94898 D26 0.02388 0.00000 0.00000 -0.00046 -0.00046 0.02343 D27 -0.57079 0.00001 0.00000 -0.00312 -0.00312 -0.57391 D28 1.53612 0.00000 0.00000 -0.00342 -0.00342 1.53270 D29 -2.73396 0.00000 0.00000 -0.00336 -0.00336 -2.73732 D30 2.95899 0.00001 0.00000 -0.00237 -0.00237 2.95662 D31 -1.21729 0.00000 0.00000 -0.00267 -0.00267 -1.21996 D32 0.79582 -0.00001 0.00000 -0.00261 -0.00261 0.79321 D33 -0.00079 0.00000 0.00000 0.00079 0.00079 0.00000 D34 2.97207 0.00001 0.00000 0.00100 0.00100 2.97307 D35 -2.97408 0.00000 0.00000 0.00102 0.00102 -2.97307 D36 -0.00122 0.00001 0.00000 0.00122 0.00122 0.00000 D37 -0.60016 0.00001 0.00000 0.00042 0.00042 -0.59974 D38 2.94972 -0.00001 0.00000 -0.00074 -0.00074 2.94898 D39 2.71083 0.00000 0.00000 0.00021 0.00021 2.71104 D40 -0.02248 -0.00002 0.00000 -0.00095 -0.00095 -0.02344 D41 0.57688 -0.00001 0.00000 -0.00297 -0.00297 0.57390 D42 2.74097 -0.00004 0.00000 -0.00365 -0.00365 2.73732 D43 -1.52926 -0.00001 0.00000 -0.00345 -0.00345 -1.53271 D44 -2.95475 0.00001 0.00000 -0.00187 -0.00187 -2.95662 D45 -0.79066 -0.00002 0.00000 -0.00255 -0.00255 -0.79321 D46 1.22230 0.00001 0.00000 -0.00235 -0.00235 1.21995 D47 -0.00403 -0.00001 0.00000 0.00403 0.00403 0.00000 D48 -2.09279 -0.00001 0.00000 0.00440 0.00440 -2.08840 D49 2.16137 -0.00001 0.00000 0.00414 0.00414 2.16551 D50 -2.17015 0.00002 0.00000 0.00465 0.00465 -2.16550 D51 2.02427 0.00003 0.00000 0.00502 0.00502 2.02929 D52 -0.00475 0.00002 0.00000 0.00476 0.00476 0.00001 D53 2.08382 0.00002 0.00000 0.00459 0.00459 2.08841 D54 -0.00494 0.00002 0.00000 0.00495 0.00495 0.00001 D55 -2.03396 0.00001 0.00000 0.00469 0.00469 -2.02927 D56 -0.74524 0.00007 0.00000 0.00456 0.00456 -0.74068 D57 1.45327 0.00006 0.00000 0.00431 0.00431 1.45757 D58 -2.76946 0.00005 0.00000 0.00433 0.00433 -2.76513 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012971 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-1.340613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C10H10O3|PCUSER|23-Mar-2011|0||#N Geom=AllC heck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||opt freq diels alder maleic am1||0,1|C,-0.7260168246,1.3414437549,-0.2159619377|C,0.6823881 041,1.3103860692,-0.2783156253|H,-1.3647366556,2.170094321,-0.53052421 07|H,1.3259782051,2.1096013646,-0.6533998431|C,-1.1982819741,-0.063976 709,-0.3431033747|O,-2.2916168034,-0.6058395688,-0.3681176799|C,1.0786 454559,-0.1148192573,-0.4407873365|O,2.1405837931,-0.7052582907,-0.556 0213473|O,-0.0812555412,-0.9155792897,-0.4621020185|C,-1.2750073451,1. 7195522531,1.8502777803|C,-0.5926589654,2.9352171143,1.8785744547|C,0. 8023408822,2.9087372251,1.8140411311|C,1.4325392259,1.667970119,1.7259 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FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 20:55:28 2011.