Entering Link 1 = C:\G09W\l1.exe PID= 5108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Last Ditch\Exo_TS_HF_3_2 1G_opt_freq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Exo TS HF 3-21G optimisation frequency -------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.61225 -0.31781 2.71615 C 1.78787 1.72265 3.31179 O 0.9339 0.90092 2.55704 O 1.74011 2.97796 3.23769 O 1.37967 -1.31417 1.98352 C 4.77834 1.49387 2.04523 C 4.95544 -0.09375 1.68638 H 3.79593 1.86152 1.83401 H 5.49283 2.03776 1.46335 H 4.32771 -0.35037 0.85874 H 5.97521 -0.29981 1.43636 C 5.76395 -0.50833 3.78511 H 6.4542 -1.22459 4.17934 C 5.91573 0.79356 4.03749 H 6.76284 1.16381 4.57621 C 4.70909 -0.91033 2.99545 H 4.77468 -1.9749 2.91017 C 4.93286 1.6254 3.59899 H 5.16413 2.59172 3.99604 C 2.66125 -0.35833 3.8517 H 2.34163 -1.06795 4.586 C 2.79349 0.99461 4.23842 H 2.58425 1.25555 5.2548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4039 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2584 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5464 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.405 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.2584 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.4971 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.5492 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.7282 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.567 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.5624 calculate D2E/DX2 analytically ! ! R15 R(8,22) 2.7455 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3348 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.3776 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.3603 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R22 R(16,20) 2.2873 calculate D2E/DX2 analytically ! ! R23 R(16,21) 2.8565 calculate D2E/DX2 analytically ! ! R24 R(17,20) 2.8225 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R26 R(18,22) 2.3203 calculate D2E/DX2 analytically ! ! R27 R(18,23) 2.8973 calculate D2E/DX2 analytically ! ! R28 R(19,22) 2.8687 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R30 R(20,22) 1.4133 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.1449 calculate D2E/DX2 analytically ! ! A2 A(3,1,20) 115.7052 calculate D2E/DX2 analytically ! ! A3 A(5,1,20) 122.1497 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 121.9181 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 101.7353 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 116.1671 calculate D2E/DX2 analytically ! ! A7 A(4,2,22) 121.9147 calculate D2E/DX2 analytically ! ! A8 A(1,3,2) 98.8093 calculate D2E/DX2 analytically ! ! A9 A(8,6,9) 109.3346 calculate D2E/DX2 analytically ! ! A10 A(8,6,18) 104.918 calculate D2E/DX2 analytically ! ! A11 A(9,6,18) 115.5123 calculate D2E/DX2 analytically ! ! A12 A(10,7,11) 109.4023 calculate D2E/DX2 analytically ! ! A13 A(10,7,16) 115.482 calculate D2E/DX2 analytically ! ! A14 A(11,7,16) 104.2054 calculate D2E/DX2 analytically ! ! A15 A(2,8,6) 127.042 calculate D2E/DX2 analytically ! ! A16 A(4,8,6) 136.9616 calculate D2E/DX2 analytically ! ! A17 A(4,8,22) 53.3794 calculate D2E/DX2 analytically ! ! A18 A(6,8,22) 93.0877 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 120.6563 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 120.6508 calculate D2E/DX2 analytically ! ! A21 A(14,12,16) 118.6895 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.5153 calculate D2E/DX2 analytically ! ! A23 A(12,14,18) 116.9584 calculate D2E/DX2 analytically ! ! A24 A(15,14,18) 121.5166 calculate D2E/DX2 analytically ! ! A25 A(7,16,12) 101.9475 calculate D2E/DX2 analytically ! ! A26 A(7,16,17) 116.3303 calculate D2E/DX2 analytically ! ! A27 A(7,16,20) 109.1895 calculate D2E/DX2 analytically ! ! A28 A(7,16,21) 128.7591 calculate D2E/DX2 analytically ! ! A29 A(12,16,17) 106.8023 calculate D2E/DX2 analytically ! ! A30 A(12,16,20) 113.6125 calculate D2E/DX2 analytically ! ! A31 A(12,16,21) 109.3627 calculate D2E/DX2 analytically ! ! A32 A(17,16,21) 92.3088 calculate D2E/DX2 analytically ! ! A33 A(6,18,14) 109.8511 calculate D2E/DX2 analytically ! ! A34 A(6,18,19) 117.715 calculate D2E/DX2 analytically ! ! A35 A(6,18,22) 99.1787 calculate D2E/DX2 analytically ! ! A36 A(6,18,23) 118.4264 calculate D2E/DX2 analytically ! ! A37 A(14,18,19) 106.05 calculate D2E/DX2 analytically ! ! A38 A(14,18,22) 114.2762 calculate D2E/DX2 analytically ! ! A39 A(14,18,23) 108.8701 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 94.4981 calculate D2E/DX2 analytically ! ! A41 A(1,20,16) 109.801 calculate D2E/DX2 analytically ! ! A42 A(1,20,17) 106.1393 calculate D2E/DX2 analytically ! ! A43 A(1,20,21) 108.5825 calculate D2E/DX2 analytically ! ! A44 A(1,20,22) 103.8458 calculate D2E/DX2 analytically ! ! A45 A(16,20,22) 104.4589 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 94.1715 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 124.7149 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 118.3619 calculate D2E/DX2 analytically ! ! A49 A(2,22,18) 107.8133 calculate D2E/DX2 analytically ! ! A50 A(2,22,19) 102.9587 calculate D2E/DX2 analytically ! ! A51 A(2,22,20) 103.0308 calculate D2E/DX2 analytically ! ! A52 A(2,22,23) 109.0642 calculate D2E/DX2 analytically ! ! A53 A(8,22,18) 48.4058 calculate D2E/DX2 analytically ! ! A54 A(8,22,19) 56.5284 calculate D2E/DX2 analytically ! ! A55 A(8,22,20) 95.5551 calculate D2E/DX2 analytically ! ! A56 A(8,22,23) 145.7189 calculate D2E/DX2 analytically ! ! A57 A(18,22,20) 105.7305 calculate D2E/DX2 analytically ! ! A58 A(19,22,20) 125.9552 calculate D2E/DX2 analytically ! ! A59 A(19,22,23) 96.0899 calculate D2E/DX2 analytically ! ! A60 A(20,22,23) 118.3633 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) -164.592 calculate D2E/DX2 analytically ! ! D2 D(20,1,3,2) 15.548 calculate D2E/DX2 analytically ! ! D3 D(3,1,20,16) -122.2825 calculate D2E/DX2 analytically ! ! D4 D(3,1,20,17) -144.0501 calculate D2E/DX2 analytically ! ! D5 D(3,1,20,21) 115.7444 calculate D2E/DX2 analytically ! ! D6 D(3,1,20,22) -11.0559 calculate D2E/DX2 analytically ! ! D7 D(5,1,20,16) 57.8574 calculate D2E/DX2 analytically ! ! D8 D(5,1,20,17) 36.0899 calculate D2E/DX2 analytically ! ! D9 D(5,1,20,21) -64.1156 calculate D2E/DX2 analytically ! ! D10 D(5,1,20,22) 169.0841 calculate D2E/DX2 analytically ! ! D11 D(4,2,3,1) 164.9569 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,1) 71.6642 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,1) -14.9308 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,6) -115.8376 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,18) 120.7164 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,19) 141.4034 calculate D2E/DX2 analytically ! ! D17 D(3,2,22,20) 9.2068 calculate D2E/DX2 analytically ! ! D18 D(3,2,22,23) -117.3694 calculate D2E/DX2 analytically ! ! D19 D(4,2,22,18) -59.1713 calculate D2E/DX2 analytically ! ! D20 D(4,2,22,19) -38.4843 calculate D2E/DX2 analytically ! ! D21 D(4,2,22,20) -170.6809 calculate D2E/DX2 analytically ! ! D22 D(4,2,22,23) 62.7429 calculate D2E/DX2 analytically ! ! D23 D(9,6,8,2) -155.9194 calculate D2E/DX2 analytically ! ! D24 D(9,6,8,4) -121.1335 calculate D2E/DX2 analytically ! ! D25 D(9,6,8,22) -156.2954 calculate D2E/DX2 analytically ! ! D26 D(18,6,8,2) -31.4582 calculate D2E/DX2 analytically ! ! D27 D(18,6,8,4) 3.3276 calculate D2E/DX2 analytically ! ! D28 D(18,6,8,22) -31.8342 calculate D2E/DX2 analytically ! ! D29 D(8,6,18,14) 159.2199 calculate D2E/DX2 analytically ! ! D30 D(8,6,18,19) -79.3336 calculate D2E/DX2 analytically ! ! D31 D(8,6,18,22) 39.146 calculate D2E/DX2 analytically ! ! D32 D(8,6,18,23) 33.3164 calculate D2E/DX2 analytically ! ! D33 D(9,6,18,14) -80.3296 calculate D2E/DX2 analytically ! ! D34 D(9,6,18,19) 41.1169 calculate D2E/DX2 analytically ! ! D35 D(9,6,18,22) 159.5966 calculate D2E/DX2 analytically ! ! D36 D(9,6,18,23) 153.767 calculate D2E/DX2 analytically ! ! D37 D(10,7,16,12) 171.5153 calculate D2E/DX2 analytically ! ! D38 D(10,7,16,17) 55.7688 calculate D2E/DX2 analytically ! ! D39 D(10,7,16,20) -68.0107 calculate D2E/DX2 analytically ! ! D40 D(10,7,16,21) -61.2937 calculate D2E/DX2 analytically ! ! D41 D(11,7,16,12) 51.4988 calculate D2E/DX2 analytically ! ! D42 D(11,7,16,17) -64.2477 calculate D2E/DX2 analytically ! ! D43 D(11,7,16,20) 171.9729 calculate D2E/DX2 analytically ! ! D44 D(11,7,16,21) 178.6898 calculate D2E/DX2 analytically ! ! D45 D(4,8,22,18) -123.2756 calculate D2E/DX2 analytically ! ! D46 D(4,8,22,19) -99.4016 calculate D2E/DX2 analytically ! ! D47 D(4,8,22,20) 130.59 calculate D2E/DX2 analytically ! ! D48 D(4,8,22,23) -57.4867 calculate D2E/DX2 analytically ! ! D49 D(6,8,22,18) 27.4034 calculate D2E/DX2 analytically ! ! D50 D(6,8,22,19) 51.2774 calculate D2E/DX2 analytically ! ! D51 D(6,8,22,20) -78.7311 calculate D2E/DX2 analytically ! ! D52 D(6,8,22,23) 93.1923 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,15) 4.4817 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,18) -174.404 calculate D2E/DX2 analytically ! ! D55 D(16,12,14,15) -174.847 calculate D2E/DX2 analytically ! ! D56 D(16,12,14,18) 6.2673 calculate D2E/DX2 analytically ! ! D57 D(13,12,16,7) -122.4257 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,17) 0.0865 calculate D2E/DX2 analytically ! ! D59 D(13,12,16,20) 120.2408 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,21) 98.7552 calculate D2E/DX2 analytically ! ! D61 D(14,12,16,7) 56.9031 calculate D2E/DX2 analytically ! ! D62 D(14,12,16,17) 179.4152 calculate D2E/DX2 analytically ! ! D63 D(14,12,16,20) -60.4305 calculate D2E/DX2 analytically ! ! D64 D(14,12,16,21) -81.916 calculate D2E/DX2 analytically ! ! D65 D(12,14,18,6) -58.7819 calculate D2E/DX2 analytically ! ! D66 D(12,14,18,19) 173.0206 calculate D2E/DX2 analytically ! ! D67 D(12,14,18,22) 51.6366 calculate D2E/DX2 analytically ! ! D68 D(12,14,18,23) 72.3843 calculate D2E/DX2 analytically ! ! D69 D(15,14,18,6) 122.3324 calculate D2E/DX2 analytically ! ! D70 D(15,14,18,19) -5.8651 calculate D2E/DX2 analytically ! ! D71 D(15,14,18,22) -127.2491 calculate D2E/DX2 analytically ! ! D72 D(15,14,18,23) -106.5014 calculate D2E/DX2 analytically ! ! D73 D(7,16,20,1) 44.5441 calculate D2E/DX2 analytically ! ! D74 D(7,16,20,22) -66.2803 calculate D2E/DX2 analytically ! ! D75 D(12,16,20,1) 157.5835 calculate D2E/DX2 analytically ! ! D76 D(12,16,20,22) 46.7591 calculate D2E/DX2 analytically ! ! D77 D(6,18,22,2) -44.8375 calculate D2E/DX2 analytically ! ! D78 D(6,18,22,8) -18.5359 calculate D2E/DX2 analytically ! ! D79 D(6,18,22,20) 64.8291 calculate D2E/DX2 analytically ! ! D80 D(14,18,22,2) -161.5957 calculate D2E/DX2 analytically ! ! D81 D(14,18,22,8) -135.2941 calculate D2E/DX2 analytically ! ! D82 D(14,18,22,20) -51.9291 calculate D2E/DX2 analytically ! ! D83 D(1,20,22,2) 0.9774 calculate D2E/DX2 analytically ! ! D84 D(1,20,22,8) -63.7883 calculate D2E/DX2 analytically ! ! D85 D(1,20,22,18) -112.0645 calculate D2E/DX2 analytically ! ! D86 D(1,20,22,19) -115.9089 calculate D2E/DX2 analytically ! ! D87 D(1,20,22,23) 121.3714 calculate D2E/DX2 analytically ! ! D88 D(16,20,22,2) 116.0558 calculate D2E/DX2 analytically ! ! D89 D(16,20,22,8) 51.29 calculate D2E/DX2 analytically ! ! D90 D(16,20,22,18) 3.0138 calculate D2E/DX2 analytically ! ! D91 D(16,20,22,19) -0.8306 calculate D2E/DX2 analytically ! ! D92 D(16,20,22,23) -123.5503 calculate D2E/DX2 analytically ! ! D93 D(17,20,22,2) 122.2459 calculate D2E/DX2 analytically ! ! D94 D(17,20,22,8) 57.4801 calculate D2E/DX2 analytically ! ! D95 D(17,20,22,18) 9.2039 calculate D2E/DX2 analytically ! ! D96 D(17,20,22,19) 5.3596 calculate D2E/DX2 analytically ! ! D97 D(17,20,22,23) -117.3602 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,2) -119.4224 calculate D2E/DX2 analytically ! ! D99 D(21,20,22,8) 175.8118 calculate D2E/DX2 analytically ! ! D100 D(21,20,22,18) 127.5356 calculate D2E/DX2 analytically ! ! D101 D(21,20,22,19) 123.6913 calculate D2E/DX2 analytically ! ! D102 D(21,20,22,23) 0.9715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612255 -0.317815 2.716153 2 6 0 1.787874 1.722648 3.311787 3 8 0 0.933897 0.900918 2.557041 4 8 0 1.740113 2.977957 3.237690 5 8 0 1.379670 -1.314169 1.983519 6 6 0 4.778337 1.493866 2.045226 7 6 0 4.955444 -0.093747 1.686380 8 1 0 3.795932 1.861517 1.834008 9 1 0 5.492831 2.037763 1.463354 10 1 0 4.327707 -0.350366 0.858737 11 1 0 5.975212 -0.299808 1.436355 12 6 0 5.763951 -0.508329 3.785108 13 1 0 6.454204 -1.224593 4.179335 14 6 0 5.915733 0.793561 4.037494 15 1 0 6.762843 1.163812 4.576214 16 6 0 4.709093 -0.910326 2.995450 17 1 0 4.774685 -1.974903 2.910168 18 6 0 4.932862 1.625404 3.598988 19 1 0 5.164134 2.591720 3.996036 20 6 0 2.661247 -0.358326 3.851705 21 1 0 2.341635 -1.067948 4.585996 22 6 0 2.793486 0.994608 4.238417 23 1 0 2.584246 1.255546 5.254798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132865 0.000000 3 O 1.403850 1.405048 0.000000 4 O 3.339230 1.258400 2.329669 0.000000 5 O 1.258400 3.339639 2.331148 4.486113 0.000000 6 C 3.708963 3.255670 3.923425 3.585429 4.409060 7 C 3.505360 3.996841 4.233232 4.709594 3.789971 8 H 3.208755 2.497080 3.104315 2.728214 3.993201 9 H 4.709259 4.152434 4.824153 4.256187 5.331427 10 H 3.290097 4.094581 3.995985 4.840743 3.299239 11 H 4.546823 5.014117 5.302126 5.650187 4.737860 12 C 4.291333 4.583718 5.179145 5.352114 4.808016 13 H 5.138835 5.586905 6.133794 6.385200 5.529967 14 C 4.636919 4.292909 5.198265 4.779861 5.407144 15 H 5.673059 5.163466 6.174365 5.505505 6.468462 16 C 3.165356 3.945395 4.210096 4.898190 3.503163 17 H 3.575548 4.770138 4.811102 5.817793 3.580694 18 C 3.947395 3.159570 4.195504 3.486199 4.886307 19 H 4.766480 3.552831 4.777491 3.528199 5.798996 20 C 1.546449 2.320506 2.499118 3.515151 2.458901 21 H 2.142664 3.117321 3.158294 4.306867 2.785478 22 C 2.331319 1.549174 2.508760 2.458602 3.523336 23 H 3.140852 2.151206 3.182343 2.783521 4.330786 6 7 8 9 10 6 C 0.000000 7 C 1.637270 0.000000 8 H 1.070000 2.278008 0.000000 9 H 1.070000 2.209493 1.745828 0.000000 10 H 2.238753 1.070000 2.475150 2.725111 0.000000 11 H 2.240648 1.070000 3.094950 2.386977 1.746559 12 C 2.829737 2.286967 3.646376 3.456389 3.263648 13 H 3.840960 3.120885 4.700112 4.352443 4.038891 14 C 2.398589 2.690206 3.238740 2.890169 3.732947 15 H 3.233125 3.633082 4.099884 3.473703 4.694918 16 C 2.586090 1.562420 3.141007 3.413618 2.241552 17 H 3.574983 2.251462 4.102950 4.325563 2.654672 18 C 1.566958 2.571781 2.112703 2.246004 3.432033 19 H 2.271515 3.548210 2.660740 2.613310 4.381566 20 C 3.343060 3.165750 3.207228 4.411726 3.425640 21 H 4.353840 4.023536 4.274364 5.415383 4.283908 22 C 2.999830 3.517310 2.745471 4.009440 3.947788 23 H 3.895149 4.491857 3.679292 4.842187 4.994393 11 12 13 14 15 11 H 0.000000 12 C 2.367436 0.000000 13 H 2.934042 1.070000 0.000000 14 C 2.822219 1.334786 2.093566 0.000000 15 H 3.552642 2.102306 2.440748 1.070000 0.000000 16 C 2.099182 1.377638 2.132079 2.333467 3.319451 17 H 2.533640 1.973577 2.234846 3.199570 4.071857 18 C 3.077323 2.297426 3.282342 1.360252 2.125293 19 H 3.945979 3.164581 4.032632 1.949357 2.220674 20 C 4.101182 3.107041 3.904393 3.457317 4.434513 21 H 4.869616 3.559051 4.135594 4.066971 4.952568 22 C 4.432882 3.359757 4.281262 3.135158 3.987296 23 H 5.338378 3.921959 4.720623 3.576879 4.234331 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 2.616153 3.669019 0.000000 19 H 3.670498 4.710077 1.070000 0.000000 20 C 2.287257 2.822486 3.026431 3.871439 0.000000 21 H 2.856490 3.090420 3.865590 4.659155 1.070000 22 C 2.973767 3.808857 2.320281 2.868708 1.413317 23 H 3.782939 4.553143 2.897326 3.166333 2.139902 21 22 23 21 H 0.000000 22 C 2.139888 0.000000 23 H 2.429976 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691267 1.085151 -0.113741 2 6 0 -1.714633 -1.047539 -0.127883 3 8 0 -2.524625 0.025945 0.279186 4 8 0 -1.921576 -2.224287 0.267097 5 8 0 -1.863662 2.261338 0.299096 6 6 0 1.159069 -0.762623 1.375460 7 6 0 1.496590 0.838622 1.323041 8 1 0 0.124450 -0.964370 1.559204 9 1 0 1.748173 -1.190977 2.159277 10 1 0 0.834912 1.369913 1.974816 11 1 0 2.508081 1.008524 1.627869 12 6 0 2.530098 0.584649 -0.701208 13 1 0 3.334442 1.097398 -1.185995 14 6 0 2.543305 -0.744856 -0.583316 15 1 0 3.382727 -1.326388 -0.902832 16 6 0 1.467211 1.284817 -0.174024 17 1 0 1.654558 2.320982 -0.364186 18 6 0 1.431680 -1.328611 -0.060052 19 1 0 1.577093 -2.384008 -0.159515 20 6 0 -0.549907 0.714347 -1.089090 21 1 0 -0.715045 1.222479 -2.016145 22 6 0 -0.550505 -0.698970 -1.088740 23 1 0 -0.700331 -1.207451 -2.018202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608656 0.7319218 0.5813970 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.8409499839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.451937502 A.U. after 17 cycles Convg = 0.5319D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.16D-01 9.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.90D-02 6.14D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 7.77D-04 3.72D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.07D-05 3.85D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.05D-07 3.89D-05. 29 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 8.61D-10 3.95D-06. 3 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 5.89D-12 2.98D-07. Inverted reduced A of dimension 362 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56091 -20.46937 -20.46870 -11.35922 -11.35788 Alpha occ. eigenvalues -- -11.24140 -11.23462 -11.23099 -11.22926 -11.20340 Alpha occ. eigenvalues -- -11.20268 -11.19712 -11.19318 -1.50390 -1.38878 Alpha occ. eigenvalues -- -1.35529 -1.19554 -1.12188 -1.05272 -1.02920 Alpha occ. eigenvalues -- -0.91274 -0.86463 -0.86089 -0.82575 -0.79208 Alpha occ. eigenvalues -- -0.74037 -0.69825 -0.68903 -0.67147 -0.64747 Alpha occ. eigenvalues -- -0.64173 -0.61699 -0.60781 -0.59300 -0.58913 Alpha occ. eigenvalues -- -0.57238 -0.57175 -0.54949 -0.51339 -0.50554 Alpha occ. eigenvalues -- -0.49439 -0.47072 -0.44982 -0.44584 -0.43304 Alpha occ. eigenvalues -- -0.36297 -0.33498 Alpha virt. eigenvalues -- 0.05735 0.06924 0.17296 0.17474 0.24369 Alpha virt. eigenvalues -- 0.25701 0.27468 0.28850 0.29173 0.30398 Alpha virt. eigenvalues -- 0.32921 0.33203 0.33425 0.35732 0.36655 Alpha virt. eigenvalues -- 0.37692 0.38521 0.39488 0.40623 0.43749 Alpha virt. eigenvalues -- 0.45411 0.47666 0.52372 0.55916 0.57957 Alpha virt. eigenvalues -- 0.63997 0.64337 0.65490 0.80663 0.84123 Alpha virt. eigenvalues -- 0.90745 0.91820 0.95259 0.96404 0.97359 Alpha virt. eigenvalues -- 0.99215 1.00458 1.01608 1.02202 1.02971 Alpha virt. eigenvalues -- 1.03974 1.05041 1.05860 1.07056 1.09459 Alpha virt. eigenvalues -- 1.10942 1.12452 1.14000 1.19555 1.21876 Alpha virt. eigenvalues -- 1.24313 1.26909 1.27742 1.28530 1.29924 Alpha virt. eigenvalues -- 1.30834 1.32624 1.35371 1.36475 1.36852 Alpha virt. eigenvalues -- 1.37724 1.40078 1.42112 1.44675 1.49331 Alpha virt. eigenvalues -- 1.54614 1.58030 1.61349 1.71519 1.75996 Alpha virt. eigenvalues -- 1.80922 1.89977 1.91391 1.92435 1.93620 Alpha virt. eigenvalues -- 1.97334 1.98439 1.99358 2.01359 2.07342 Alpha virt. eigenvalues -- 2.13591 2.16387 2.21314 2.36615 2.40746 Alpha virt. eigenvalues -- 2.64658 3.05707 3.45833 3.53888 3.83625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630335 -0.151359 0.182021 -0.001965 0.510794 0.000606 2 C -0.151359 4.649845 0.181577 0.500765 -0.002001 -0.005352 3 O 0.182021 0.181577 8.479460 -0.037491 -0.037367 -0.000022 4 O -0.001965 0.500765 -0.037491 8.175035 -0.000002 -0.001462 5 O 0.510794 -0.002001 -0.037367 -0.000002 8.164392 0.000000 6 C 0.000606 -0.005352 -0.000022 -0.001462 0.000000 5.436218 7 C -0.001713 0.000519 -0.000024 0.000011 -0.000276 0.252792 8 H -0.000140 0.002996 -0.000549 0.004215 -0.000011 0.369801 9 H 0.000002 0.000000 0.000000 -0.000015 0.000000 0.386803 10 H 0.001088 -0.000050 -0.000020 0.000000 0.000681 -0.027805 11 H 0.000008 0.000002 0.000000 0.000000 -0.000002 -0.037510 12 C 0.000190 -0.000027 -0.000001 0.000000 0.000017 -0.002301 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000035 14 C -0.000030 0.000147 -0.000001 0.000019 0.000000 -0.127674 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.003294 16 C -0.005162 0.001705 0.000101 -0.000002 -0.000046 -0.061810 17 H -0.000019 -0.000003 0.000000 0.000000 0.000137 0.002284 18 C 0.001420 -0.004196 0.000113 0.000255 0.000000 0.290425 19 H -0.000004 0.000066 0.000000 0.000210 0.000000 -0.027442 20 C 0.183017 -0.100193 -0.070049 0.003762 -0.072410 -0.005298 21 H -0.042507 0.005532 0.001057 -0.000024 -0.000270 0.000001 22 C -0.095026 0.188013 -0.069609 -0.072416 0.003620 -0.017014 23 H 0.005439 -0.041202 0.000970 -0.000262 -0.000022 -0.000113 7 8 9 10 11 12 1 C -0.001713 -0.000140 0.000002 0.001088 0.000008 0.000190 2 C 0.000519 0.002996 0.000000 -0.000050 0.000002 -0.000027 3 O -0.000024 -0.000549 0.000000 -0.000020 0.000000 -0.000001 4 O 0.000011 0.004215 -0.000015 0.000000 0.000000 0.000000 5 O -0.000276 -0.000011 0.000000 0.000681 -0.000002 0.000017 6 C 0.252792 0.369801 0.386803 -0.027805 -0.037510 -0.002301 7 C 5.502845 -0.028438 -0.039548 0.379852 0.390420 -0.170122 8 H -0.028438 0.480076 -0.024778 -0.001371 0.001909 0.000239 9 H -0.039548 -0.024778 0.462198 0.000840 -0.003124 0.000355 10 H 0.379852 -0.001371 0.000840 0.445001 -0.024816 0.006243 11 H 0.390420 0.001909 -0.003124 -0.024816 0.496209 -0.011596 12 C -0.170122 0.000239 0.000355 0.006243 -0.011596 5.515841 13 H 0.003924 0.000002 0.000000 -0.000051 0.000097 0.407746 14 C -0.022294 0.006518 -0.001048 0.000377 0.001212 0.404849 15 H -0.000101 -0.000073 -0.000031 0.000002 -0.000129 -0.037468 16 C 0.277831 0.001226 0.003057 -0.029079 -0.061497 0.309200 17 H -0.033082 -0.000040 -0.000024 -0.001326 0.000341 -0.072333 18 C -0.057732 -0.056688 -0.031268 0.002184 0.002238 -0.132186 19 H 0.002427 -0.000135 -0.001132 -0.000021 -0.000037 0.007634 20 C -0.007892 0.002022 -0.000009 -0.000583 0.000934 -0.008307 21 H -0.000111 -0.000014 0.000000 0.000013 -0.000001 -0.000680 22 C -0.002809 -0.009841 0.000987 0.000282 -0.000070 -0.010548 23 H -0.000013 0.000210 0.000000 -0.000001 0.000001 -0.000058 13 14 15 16 17 18 1 C 0.000000 -0.000030 0.000000 -0.005162 -0.000019 0.001420 2 C 0.000000 0.000147 0.000000 0.001705 -0.000003 -0.004196 3 O 0.000000 -0.000001 0.000000 0.000101 0.000000 0.000113 4 O 0.000000 0.000019 0.000000 -0.000002 0.000000 0.000255 5 O 0.000000 0.000000 0.000000 -0.000046 0.000137 0.000000 6 C -0.000035 -0.127674 0.003294 -0.061810 0.002284 0.290425 7 C 0.003924 -0.022294 -0.000101 0.277831 -0.033082 -0.057732 8 H 0.000002 0.006518 -0.000073 0.001226 -0.000040 -0.056688 9 H 0.000000 -0.001048 -0.000031 0.003057 -0.000024 -0.031268 10 H -0.000051 0.000377 0.000002 -0.029079 -0.001326 0.002184 11 H 0.000097 0.001212 -0.000129 -0.061497 0.000341 0.002238 12 C 0.407746 0.404849 -0.037468 0.309200 -0.072333 -0.132186 13 H 0.411193 -0.039007 -0.001568 -0.034247 -0.006569 0.002679 14 C -0.039007 5.474875 0.406275 -0.121695 0.007543 0.319974 15 H -0.001568 0.406275 0.411238 0.002528 -0.000046 -0.034802 16 C -0.034247 -0.121695 0.002528 5.409005 0.405452 -0.039519 17 H -0.006569 0.007543 -0.000046 0.405452 0.462127 -0.000205 18 C 0.002679 0.319974 -0.034802 -0.039519 -0.000205 5.368743 19 H -0.000065 -0.073780 -0.006598 -0.000108 0.000004 0.403102 20 C 0.000624 -0.005914 -0.000063 0.176432 -0.007026 -0.018554 21 H -0.000010 -0.000029 0.000001 -0.003021 0.000251 0.000691 22 C -0.000053 -0.008913 0.000517 -0.023262 0.000215 0.176494 23 H 0.000002 -0.000547 -0.000012 0.000889 -0.000006 -0.002698 19 20 21 22 23 1 C -0.000004 0.183017 -0.042507 -0.095026 0.005439 2 C 0.000066 -0.100193 0.005532 0.188013 -0.041202 3 O 0.000000 -0.070049 0.001057 -0.069609 0.000970 4 O 0.000210 0.003762 -0.000024 -0.072416 -0.000262 5 O 0.000000 -0.072410 -0.000270 0.003620 -0.000022 6 C -0.027442 -0.005298 0.000001 -0.017014 -0.000113 7 C 0.002427 -0.007892 -0.000111 -0.002809 -0.000013 8 H -0.000135 0.002022 -0.000014 -0.009841 0.000210 9 H -0.001132 -0.000009 0.000000 0.000987 0.000000 10 H -0.000021 -0.000583 0.000013 0.000282 -0.000001 11 H -0.000037 0.000934 -0.000001 -0.000070 0.000001 12 C 0.007634 -0.008307 -0.000680 -0.010548 -0.000058 13 H -0.000065 0.000624 -0.000010 -0.000053 0.000002 14 C -0.073780 -0.005914 -0.000029 -0.008913 -0.000547 15 H -0.006598 -0.000063 0.000001 0.000517 -0.000012 16 C -0.000108 0.176432 -0.003021 -0.023262 0.000889 17 H 0.000004 -0.007026 0.000251 0.000215 -0.000006 18 C 0.403102 -0.018554 0.000691 0.176494 -0.002698 19 H 0.458564 0.000175 -0.000004 -0.006693 0.000180 20 C 0.000175 5.779130 0.386437 0.120724 -0.042775 21 H -0.000004 0.386437 0.418072 -0.041619 -0.001646 22 C -0.006693 0.120724 -0.041619 5.794720 0.388782 23 H 0.000180 -0.042775 -0.001646 0.388782 0.419373 Mulliken atomic charges: 1 1 C 0.783006 2 C 0.773216 3 O -0.630167 4 O -0.570633 5 O -0.567233 6 C -0.428384 7 C -0.446466 8 H 0.252864 9 H 0.246733 10 H 0.248560 11 H 0.245411 12 C -0.206686 13 H 0.255337 14 C -0.220855 15 H 0.257035 16 C -0.207977 17 H 0.242327 18 C -0.190470 19 H 0.243657 20 C -0.314183 21 H 0.277880 22 C -0.316481 23 H 0.273509 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.783006 2 C 0.773216 3 O -0.630167 4 O -0.570633 5 O -0.567233 6 C 0.071213 7 C 0.047505 12 C 0.048651 14 C 0.036181 16 C 0.034350 18 C 0.053187 20 C -0.036303 22 C -0.042971 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.007660 2 C -0.007344 3 O -0.363764 4 O 0.034484 5 O 0.044177 6 C -0.749804 7 C -0.991186 8 H 0.274665 9 H 0.646679 10 H 0.438300 11 H 0.595882 12 C -0.775023 13 H 0.811369 14 C -0.748745 15 H 0.824626 16 C -0.626333 17 H 0.645430 18 C -0.701167 19 H 0.650732 20 C -0.627257 21 H 0.636435 22 C -0.636652 23 H 0.632158 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007660 2 C -0.007344 3 O -0.363764 4 O 0.034484 5 O 0.044177 6 C 0.171539 7 C 0.042995 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.036346 13 H 0.000000 14 C 0.075881 15 H 0.000000 16 C 0.019097 17 H 0.000000 18 C -0.050435 19 H 0.000000 20 C 0.009178 21 H 0.000000 22 C -0.004494 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2080.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5428 Y= -0.0083 Z= -2.4432 Tot= 6.9841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.9357 YY= -88.2478 ZZ= -71.4262 XY= -0.2119 XZ= 6.2608 YZ= -0.6254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6009 YY= -8.7112 ZZ= 8.1104 XY= -0.2119 XZ= 6.2608 YZ= -0.6254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4800 YYY= -1.3719 ZZZ= 2.6589 XYY= 35.5230 XXY= 0.5996 XXZ= -16.7313 XZZ= -8.7868 YZZ= 0.7150 YYZ= -9.2572 XYZ= -0.6119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1515.0606 YYYY= -855.7787 ZZZZ= -372.9042 XXXY= -3.0174 XXXZ= -5.5403 YYYX= -3.0199 YYYZ= -1.6561 ZZZX= 11.0935 ZZZY= -1.7547 XXYY= -412.3110 XXZZ= -307.5517 YYZZ= -183.6918 XXYZ= -2.3289 YYXZ= 10.9903 ZZXY= 0.3546 N-N= 7.918409499839D+02 E-N=-3.000088614457D+03 KE= 6.036062875251D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.036 0.644 119.399 0.422 -1.593 69.705 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010245875 -0.136979511 -0.077737632 2 6 0.013142247 0.155768422 0.012334117 3 8 0.061422447 -0.015081134 0.033694932 4 8 -0.007214034 -0.100363667 -0.000287942 5 8 0.007803070 0.085472929 0.055691255 6 6 -0.024601101 -0.039817001 0.015064925 7 6 -0.037951642 0.030817451 0.009579344 8 1 -0.004270065 -0.001790800 -0.015321363 9 1 0.008827028 0.008848765 0.007029810 10 1 -0.007799183 -0.003617106 -0.002827926 11 1 0.005163425 0.003036507 -0.007680989 12 6 0.024797247 -0.001380547 0.050194400 13 1 -0.001932122 -0.003585173 0.005461729 14 6 0.029947166 -0.035855015 0.034321001 15 1 -0.003874204 -0.000023601 0.010626250 16 6 -0.031077599 -0.022215260 -0.028941992 17 1 -0.023774496 -0.006969532 -0.012381490 18 6 -0.025570676 0.054010767 -0.026679191 19 1 -0.026175070 0.017145077 -0.007379940 20 6 0.013843646 0.004483952 -0.030373426 21 1 0.017065388 -0.012992129 -0.000399365 22 6 0.005153810 0.013192631 -0.028746084 23 1 0.017320592 0.007893975 0.004759578 ------------------------------------------------------------------- Cartesian Forces: Max 0.155768422 RMS 0.037844926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101539670 RMS 0.016753491 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03672 -0.00415 -0.00034 0.00236 0.00490 Eigenvalues --- 0.00573 0.00706 0.00786 0.01264 0.01483 Eigenvalues --- 0.01587 0.01797 0.01833 0.02299 0.02392 Eigenvalues --- 0.02674 0.03199 0.03366 0.03479 0.03768 Eigenvalues --- 0.04493 0.05133 0.05289 0.05767 0.06593 Eigenvalues --- 0.06914 0.07706 0.08315 0.08828 0.09813 Eigenvalues --- 0.11992 0.14390 0.14584 0.14913 0.17143 Eigenvalues --- 0.17959 0.19047 0.20172 0.20928 0.21990 Eigenvalues --- 0.23257 0.25094 0.25781 0.29440 0.30617 Eigenvalues --- 0.31145 0.31801 0.33341 0.33774 0.39319 Eigenvalues --- 0.40093 0.40223 0.40265 0.40777 0.42323 Eigenvalues --- 0.43592 0.45775 0.51738 0.54137 0.56420 Eigenvalues --- 0.65582 0.84334 1.30894 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.43843 0.41213 0.30875 0.30040 0.27352 R27 D69 R30 D52 D57 1 0.25030 0.11494 -0.11067 -0.10977 -0.10687 RFO step: Lambda0=2.085994255D-02 Lambda=-1.20903385D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02883624 RMS(Int)= 0.00065597 Iteration 2 RMS(Cart)= 0.00069009 RMS(Int)= 0.00034708 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00034708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65289 -0.00582 0.00000 -0.00959 -0.00965 2.64324 R2 2.37803 -0.10154 0.00000 -0.04369 -0.04369 2.33434 R3 2.92237 -0.01895 0.00000 -0.01743 -0.01759 2.90478 R4 2.65516 -0.01080 0.00000 -0.00495 -0.00463 2.65053 R5 2.37803 -0.08637 0.00000 -0.04265 -0.04234 2.33569 R6 4.71880 -0.00929 0.00000 0.02960 0.03118 4.74998 R7 2.92752 -0.01798 0.00000 -0.02495 -0.02471 2.90280 R8 5.15558 -0.00566 0.00000 0.10463 0.10387 5.25945 R9 2.02201 0.00204 0.00000 -0.00014 -0.00023 2.02178 R10 2.02201 0.00657 0.00000 0.00465 0.00465 2.02666 R11 2.96112 0.00026 0.00000 -0.01432 -0.01430 2.94682 R12 2.02201 0.00763 0.00000 0.00432 0.00432 2.02633 R13 2.02201 0.00613 0.00000 0.00491 0.00491 2.02691 R14 2.95255 0.01018 0.00000 -0.00228 -0.00228 2.95027 R15 5.18819 -0.00662 0.00000 0.03281 0.03220 5.22038 R16 2.02201 0.00317 0.00000 0.00180 0.00180 2.02381 R17 2.52238 0.01475 0.00000 0.02217 0.02240 2.54478 R18 2.60336 0.06001 0.00000 0.00861 0.00857 2.61193 R19 2.02201 0.00227 0.00000 0.00142 0.00142 2.02342 R20 2.57050 0.05678 0.00000 0.00992 0.01019 2.58069 R21 2.02201 0.01570 0.00000 0.00577 0.00594 2.02794 R22 4.32229 -0.03733 0.00000 -0.00100 -0.00100 4.32129 R23 5.39798 -0.02042 0.00000 -0.04396 -0.04415 5.35383 R24 5.33373 -0.01382 0.00000 -0.01414 -0.01432 5.31941 R25 2.02201 0.01214 0.00000 0.00328 0.00351 2.02552 R26 4.38470 -0.01654 0.00000 0.13040 0.13012 4.51481 R27 5.47515 -0.01288 0.00000 0.09574 0.09582 5.57098 R28 5.42107 -0.01254 0.00000 0.10503 0.10500 5.52607 R29 2.02201 0.02023 0.00000 0.00587 0.00606 2.02806 R30 2.67078 0.04141 0.00000 -0.01140 -0.01183 2.65895 R31 2.02201 0.00946 0.00000 0.00151 0.00144 2.02345 A1 2.13183 0.00399 0.00000 0.00385 0.00394 2.13577 A2 2.01944 -0.03631 0.00000 -0.03499 -0.03519 1.98425 A3 2.13192 0.03232 0.00000 0.03116 0.03125 2.16317 A4 2.12787 0.00537 0.00000 0.00062 0.00075 2.12863 A5 1.77562 -0.01854 0.00000 -0.05530 -0.05545 1.72017 A6 2.02750 -0.03561 0.00000 -0.03578 -0.03607 1.99142 A7 2.12781 0.03024 0.00000 0.03515 0.03529 2.16311 A8 1.72455 0.05500 0.00000 0.04214 0.04229 1.76684 A9 1.90825 0.00144 0.00000 -0.00389 -0.00358 1.90466 A10 1.83116 0.00300 0.00000 0.02246 0.02245 1.85361 A11 2.01607 -0.00807 0.00000 -0.02372 -0.02381 1.99226 A12 1.90943 -0.00209 0.00000 -0.00037 -0.00036 1.90907 A13 2.01554 -0.00999 0.00000 -0.01406 -0.01405 2.00149 A14 1.81873 0.01413 0.00000 0.00704 0.00705 1.82578 A15 2.21730 -0.00933 0.00000 -0.00654 -0.00659 2.21071 A16 2.39043 -0.01041 0.00000 -0.01031 -0.01018 2.38025 A17 0.93165 -0.00978 0.00000 -0.01626 -0.01612 0.91553 A18 1.62469 -0.00624 0.00000 0.00292 0.00295 1.62764 A19 2.10585 0.00111 0.00000 -0.00400 -0.00370 2.10215 A20 2.10575 -0.00099 0.00000 0.00078 0.00108 2.10683 A21 2.07152 -0.00018 0.00000 0.00327 0.00267 2.07419 A22 2.12084 0.00335 0.00000 -0.00428 -0.00415 2.11669 A23 2.04131 -0.00538 0.00000 0.00483 0.00454 2.04585 A24 2.12087 0.00219 0.00000 -0.00072 -0.00061 2.12026 A25 1.77932 0.03370 0.00000 0.03354 0.03316 1.81248 A26 2.03035 0.00861 0.00000 0.00565 0.00463 2.03498 A27 1.90572 -0.03970 0.00000 -0.03617 -0.03604 1.86968 A28 2.24727 -0.03465 0.00000 -0.03007 -0.03004 2.21723 A29 1.86405 -0.00095 0.00000 0.02242 0.02221 1.88626 A30 1.98291 -0.00685 0.00000 -0.01107 -0.01095 1.97196 A31 1.90874 -0.01206 0.00000 -0.00969 -0.00966 1.89908 A32 1.61109 0.00519 0.00000 -0.01682 -0.01679 1.59430 A33 1.91726 -0.00253 0.00000 0.02918 0.02779 1.94506 A34 2.05451 -0.00423 0.00000 0.00593 0.00470 2.05921 A35 1.73100 -0.00128 0.00000 -0.02941 -0.02934 1.70165 A36 2.06693 0.00237 0.00000 -0.03079 -0.03088 2.03605 A37 1.85092 0.01910 0.00000 0.03633 0.03600 1.88692 A38 1.99450 -0.01069 0.00000 -0.03685 -0.03630 1.95820 A39 1.90014 -0.01110 0.00000 -0.03935 -0.03889 1.86125 A40 1.64930 -0.00217 0.00000 -0.00290 -0.00255 1.64675 A41 1.91639 -0.01036 0.00000 -0.02584 -0.02626 1.89013 A42 1.85248 -0.01697 0.00000 -0.03317 -0.03332 1.81916 A43 1.89512 -0.00034 0.00000 0.01450 0.01424 1.90937 A44 1.81245 0.00841 0.00000 0.01106 0.01126 1.82371 A45 1.82315 0.00431 0.00000 0.02539 0.02532 1.84847 A46 1.64360 0.00064 0.00000 -0.03236 -0.03214 1.61146 A47 2.17669 0.00841 0.00000 0.02966 0.02960 2.20628 A48 2.06581 -0.00327 0.00000 0.00554 0.00529 2.07109 A49 1.88170 -0.00492 0.00000 -0.01351 -0.01318 1.86851 A50 1.79697 -0.01492 0.00000 -0.02514 -0.02485 1.77212 A51 1.79823 0.00900 0.00000 0.01791 0.01782 1.81605 A52 1.90353 -0.00606 0.00000 0.00836 0.00754 1.91107 A53 0.84484 0.00321 0.00000 -0.00692 -0.00702 0.83782 A54 0.98661 0.00237 0.00000 -0.01397 -0.01408 0.97253 A55 1.66775 -0.00678 0.00000 -0.02495 -0.02524 1.64251 A56 2.54327 0.00493 0.00000 -0.00546 -0.00569 2.53759 A57 1.84535 0.00264 0.00000 -0.02030 -0.02062 1.82472 A58 2.19833 0.00731 0.00000 -0.02280 -0.02332 2.17502 A59 1.67708 -0.00189 0.00000 -0.00738 -0.00689 1.67019 A60 2.06583 0.00203 0.00000 0.02545 0.02498 2.09081 D1 -2.87267 0.00144 0.00000 0.00757 0.00799 -2.86468 D2 0.27136 0.00001 0.00000 0.00382 0.00405 0.27541 D3 -2.13423 0.00121 0.00000 -0.03353 -0.03296 -2.16719 D4 -2.51415 0.00087 0.00000 -0.03230 -0.03192 -2.54607 D5 2.02012 0.00696 0.00000 0.01163 0.01203 2.03215 D6 -0.19296 0.00597 0.00000 -0.00978 -0.00968 -0.20264 D7 1.00980 -0.00018 0.00000 -0.03725 -0.03693 0.97287 D8 0.62989 -0.00052 0.00000 -0.03602 -0.03589 0.59400 D9 -1.11903 0.00557 0.00000 0.00792 0.00806 -1.11097 D10 2.95107 0.00458 0.00000 -0.01349 -0.01365 2.93742 D11 2.87904 -0.00132 0.00000 0.00031 0.00047 2.87951 D12 1.25078 -0.01172 0.00000 -0.01767 -0.01691 1.23386 D13 -0.26059 -0.00026 0.00000 0.00708 0.00652 -0.25407 D14 -2.02175 0.00773 0.00000 0.00166 0.00118 -2.02057 D15 2.10690 0.00045 0.00000 -0.03932 -0.03922 2.06767 D16 2.46796 0.00075 0.00000 -0.04944 -0.04936 2.41859 D17 0.16069 -0.00458 0.00000 -0.01942 -0.01890 0.14179 D18 -2.04848 -0.00911 0.00000 -0.06503 -0.06464 -2.11312 D19 -1.03273 0.00153 0.00000 -0.03250 -0.03298 -1.06572 D20 -0.67168 0.00183 0.00000 -0.04263 -0.04312 -0.71480 D21 -2.97894 -0.00350 0.00000 -0.01260 -0.01266 -2.99160 D22 1.09507 -0.00803 0.00000 -0.05822 -0.05840 1.03667 D23 -2.72131 0.02148 0.00000 0.00842 0.00820 -2.71311 D24 -2.11418 -0.00989 0.00000 -0.02184 -0.02173 -2.13591 D25 -2.72787 0.00639 0.00000 -0.00850 -0.00864 -2.73650 D26 -0.54905 0.01443 0.00000 -0.00858 -0.00884 -0.55789 D27 0.05808 -0.01693 0.00000 -0.03884 -0.03876 0.01931 D28 -0.55561 -0.00066 0.00000 -0.02550 -0.02567 -0.58128 D29 2.77891 -0.01078 0.00000 -0.03491 -0.03526 2.74366 D30 -1.38463 0.00979 0.00000 0.04306 0.04316 -1.34147 D31 0.68323 0.00300 0.00000 0.01037 0.01043 0.69365 D32 0.58148 0.00526 0.00000 0.01933 0.01922 0.60070 D33 -1.40202 -0.01159 0.00000 -0.03782 -0.03818 -1.44020 D34 0.71763 0.00898 0.00000 0.04015 0.04024 0.75786 D35 2.78549 0.00218 0.00000 0.00746 0.00750 2.79299 D36 2.68374 0.00445 0.00000 0.01642 0.01629 2.70003 D37 2.99351 0.01193 0.00000 0.02572 0.02623 3.01974 D38 0.97335 -0.01296 0.00000 -0.02598 -0.02594 0.94741 D39 -1.18701 0.00397 0.00000 0.01441 0.01426 -1.17275 D40 -1.06978 0.00225 0.00000 0.02356 0.02315 -1.04663 D41 0.89882 0.01035 0.00000 0.02926 0.02978 0.92860 D42 -1.12133 -0.01453 0.00000 -0.02244 -0.02239 -1.14373 D43 3.00149 0.00240 0.00000 0.01795 0.01780 3.01929 D44 3.11873 0.00068 0.00000 0.02710 0.02669 -3.13777 D45 -2.15156 -0.00197 0.00000 0.00579 0.00552 -2.14604 D46 -1.73488 0.00249 0.00000 0.00614 0.00602 -1.72886 D47 2.27922 -0.01110 0.00000 0.00969 0.00935 2.28858 D48 -1.00333 -0.00949 0.00000 -0.04386 -0.04357 -1.04690 D49 0.47828 0.00066 0.00000 0.00344 0.00319 0.48147 D50 0.89496 0.00512 0.00000 0.00379 0.00369 0.89865 D51 -1.37412 -0.00847 0.00000 0.00734 0.00702 -1.36709 D52 1.62651 -0.00686 0.00000 -0.04621 -0.04589 1.58062 D53 0.07822 -0.00559 0.00000 -0.00966 -0.00958 0.06864 D54 -3.04392 -0.01455 0.00000 0.00054 0.00052 -3.04341 D55 -3.05166 -0.00012 0.00000 -0.01476 -0.01461 -3.06627 D56 0.10939 -0.00908 0.00000 -0.00457 -0.00451 0.10487 D57 -2.13673 -0.02836 0.00000 -0.05208 -0.05241 -2.18914 D58 0.00151 -0.00240 0.00000 -0.01920 -0.01884 -0.01733 D59 2.09860 0.00164 0.00000 -0.02422 -0.02425 2.07435 D60 1.72360 -0.00130 0.00000 -0.03250 -0.03243 1.69117 D61 0.99315 -0.03381 0.00000 -0.04701 -0.04739 0.94575 D62 3.13139 -0.00785 0.00000 -0.01413 -0.01383 3.11756 D63 -1.05471 -0.00382 0.00000 -0.01915 -0.01924 -1.07395 D64 -1.42970 -0.00676 0.00000 -0.02743 -0.02742 -1.45712 D65 -1.02594 0.01800 0.00000 0.04843 0.04927 -0.97667 D66 3.01978 0.01182 0.00000 -0.00284 -0.00339 3.01639 D67 0.90123 0.00896 0.00000 0.00988 0.00984 0.91107 D68 1.26334 0.01053 0.00000 -0.00016 0.00014 1.26349 D69 2.13510 0.00903 0.00000 0.05867 0.05943 2.19453 D70 -0.10237 0.00285 0.00000 0.00740 0.00677 -0.09560 D71 -2.22092 -0.00001 0.00000 0.02012 0.02000 -2.20091 D72 -1.85880 0.00155 0.00000 0.01008 0.01031 -1.84849 D73 0.77744 0.00691 0.00000 -0.00222 -0.00280 0.77465 D74 -1.15681 -0.00049 0.00000 -0.01644 -0.01651 -1.17332 D75 2.75035 0.01971 0.00000 0.01020 0.00959 2.75994 D76 0.81610 0.01231 0.00000 -0.00401 -0.00413 0.81197 D77 -0.78256 -0.02071 0.00000 -0.02643 -0.02662 -0.80918 D78 -0.32351 -0.00078 0.00000 -0.00218 -0.00215 -0.32567 D79 1.13148 -0.01142 0.00000 -0.02077 -0.02080 1.11068 D80 -2.82038 -0.01263 0.00000 -0.02828 -0.02855 -2.84893 D81 -2.36133 0.00730 0.00000 -0.00404 -0.00408 -2.36541 D82 -0.90633 -0.00334 0.00000 -0.02263 -0.02273 -0.92907 D83 0.01706 0.00002 0.00000 0.01549 0.01564 0.03270 D84 -1.11332 0.00190 0.00000 0.01866 0.01894 -1.09438 D85 -1.95590 0.00083 0.00000 0.03069 0.03086 -1.92504 D86 -2.02299 0.00773 0.00000 0.04796 0.04784 -1.97515 D87 2.11833 0.00032 0.00000 0.05470 0.05531 2.17364 D88 2.02556 -0.00637 0.00000 0.00134 0.00131 2.02686 D89 0.89518 -0.00449 0.00000 0.00451 0.00460 0.89978 D90 0.05260 -0.00556 0.00000 0.01654 0.01652 0.06912 D91 -0.01450 0.00134 0.00000 0.03382 0.03351 0.01901 D92 -2.15636 -0.00607 0.00000 0.04055 0.04098 -2.11538 D93 2.13359 -0.00983 0.00000 0.00043 0.00056 2.13415 D94 1.00322 -0.00795 0.00000 0.00361 0.00385 1.00707 D95 0.16064 -0.00902 0.00000 0.01564 0.01577 0.17641 D96 0.09354 -0.00212 0.00000 0.03291 0.03276 0.12630 D97 -2.04832 -0.00953 0.00000 0.03964 0.04023 -2.00809 D98 -2.08431 -0.00406 0.00000 -0.01502 -0.01504 -2.09936 D99 3.06850 -0.00218 0.00000 -0.01185 -0.01175 3.05674 D100 2.22592 -0.00325 0.00000 0.00018 0.00017 2.22609 D101 2.15882 0.00365 0.00000 0.01745 0.01716 2.17598 D102 0.01696 -0.00376 0.00000 0.02419 0.02463 0.04158 Item Value Threshold Converged? Maximum Force 0.101540 0.000450 NO RMS Force 0.016753 0.000300 NO Maximum Displacement 0.136286 0.001800 NO RMS Displacement 0.028880 0.001200 NO Predicted change in Energy=-3.018624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657795 -0.325309 2.685834 2 6 0 1.785482 1.735950 3.336198 3 8 0 0.981507 0.892158 2.555863 4 8 0 1.695582 2.967078 3.273580 5 8 0 1.451790 -1.280282 1.929857 6 6 0 4.773253 1.482080 2.038844 7 6 0 4.917533 -0.091231 1.691156 8 1 0 3.790333 1.845914 1.824059 9 1 0 5.485004 2.020256 1.443907 10 1 0 4.257659 -0.356125 0.888536 11 1 0 5.930420 -0.289939 1.399543 12 6 0 5.762292 -0.516200 3.809295 13 1 0 6.432861 -1.235835 4.232852 14 6 0 5.930557 0.797951 4.050405 15 1 0 6.767001 1.157059 4.614236 16 6 0 4.715522 -0.917045 3.000589 17 1 0 4.757789 -1.985198 2.906275 18 6 0 4.972179 1.647664 3.576606 19 1 0 5.180824 2.628960 3.953973 20 6 0 2.667265 -0.350377 3.844778 21 1 0 2.361354 -1.081720 4.568189 22 6 0 2.774439 0.993556 4.247466 23 1 0 2.588950 1.259629 5.267922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.165194 0.000000 3 O 1.398744 1.402599 0.000000 4 O 3.344651 1.235994 2.308748 0.000000 5 O 1.235278 3.344667 2.309230 4.461512 0.000000 6 C 3.659416 3.267162 3.872035 3.633435 4.321416 7 C 3.416148 3.981770 4.148141 4.715749 3.671811 8 H 3.163002 2.513579 3.055273 2.783181 3.905518 9 H 4.657423 4.165100 4.773944 4.313222 5.234168 10 H 3.160779 4.059493 3.882186 4.826630 3.132302 11 H 4.462188 5.003536 5.217871 5.661628 4.617374 12 C 4.259754 4.594673 5.139112 5.381296 4.764088 13 H 5.101331 5.588705 6.087520 6.405193 5.487880 14 C 4.623879 4.309475 5.170650 4.821160 5.373558 15 H 5.658634 5.175328 6.146463 5.549127 6.434127 16 C 3.130322 3.966881 4.172992 4.927573 3.454035 17 H 3.523320 4.781880 4.760491 5.834129 3.518512 18 C 3.958691 3.196971 4.187860 3.545245 4.865982 19 H 4.769446 3.564752 4.754520 3.567095 5.769308 20 C 1.537143 2.321411 2.459059 3.503704 2.451331 21 H 2.147187 3.128689 3.138411 4.302561 2.797772 22 C 2.329162 1.536096 2.467064 2.450954 3.505860 23 H 3.169583 2.145693 3.173983 2.773245 4.345912 6 7 8 9 10 6 C 0.000000 7 C 1.617718 0.000000 8 H 1.069879 2.245167 0.000000 9 H 1.072462 2.200349 1.745515 0.000000 10 H 2.228911 1.072288 2.437740 2.731667 0.000000 11 H 2.210836 1.072597 3.053205 2.353162 1.750325 12 C 2.847071 2.319639 3.661881 3.479305 3.289434 13 H 3.867174 3.172784 4.720426 4.390761 4.085320 14 C 2.419454 2.717152 3.261196 2.913139 3.758709 15 H 3.273120 3.677384 4.137652 3.526983 4.739975 16 C 2.585359 1.561214 3.142314 3.412198 2.232719 17 H 3.574170 2.255913 4.096899 4.325625 2.641075 18 C 1.559391 2.565475 2.123083 2.224908 3.428035 19 H 2.269177 3.548112 2.661421 2.600668 4.377199 20 C 3.324828 3.125532 3.188774 4.395877 3.356896 21 H 4.334503 3.973970 4.259492 5.398202 4.202655 22 C 3.018596 3.507753 2.762509 4.032520 3.912032 23 H 3.904818 4.476647 3.694217 4.856827 4.957244 11 12 13 14 15 11 H 0.000000 12 C 2.426183 0.000000 13 H 3.028994 1.070952 0.000000 14 C 2.865409 1.346640 2.102827 0.000000 15 H 3.623247 2.111200 2.446027 1.070749 0.000000 16 C 2.105370 1.382175 2.137604 2.349390 3.333816 17 H 2.553274 1.995602 2.264336 3.229603 4.102175 18 C 3.067920 2.315325 3.298305 1.365645 2.130436 19 H 3.950567 3.201729 4.072102 1.980907 2.262387 20 C 4.078114 3.099670 3.887718 3.465547 4.435343 21 H 4.837920 3.530172 4.088199 4.066998 4.942062 22 C 4.440523 3.376185 4.284209 3.168308 4.012705 23 H 5.341436 3.918069 4.698336 3.586339 4.230122 16 17 18 19 20 16 C 0.000000 17 H 1.073142 0.000000 18 C 2.641098 3.700404 0.000000 19 H 3.701296 4.750482 1.071859 0.000000 20 C 2.286728 2.814910 3.062142 3.899532 0.000000 21 H 2.833125 3.053053 3.905020 4.700619 1.073205 22 C 2.995480 3.821707 2.389136 2.924273 1.407054 23 H 3.794867 4.561813 2.948034 3.212373 2.150253 21 22 23 21 H 0.000000 22 C 2.140158 0.000000 23 H 2.454249 1.070762 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642348 1.115148 -0.120388 2 6 0 -1.735341 -1.047995 -0.135574 3 8 0 -2.485405 0.067560 0.264708 4 8 0 -1.995532 -2.188618 0.263126 5 8 0 -1.785177 2.267778 0.300273 6 6 0 1.130096 -0.726359 1.400709 7 6 0 1.453033 0.855681 1.301359 8 1 0 0.091797 -0.907116 1.584833 9 1 0 1.706283 -1.132773 2.208800 10 1 0 0.765179 1.413692 1.905745 11 1 0 2.452988 1.027486 1.649263 12 6 0 2.534900 0.541662 -0.726369 13 1 0 3.331735 1.029890 -1.249462 14 6 0 2.545671 -0.794646 -0.560221 15 1 0 3.373532 -1.389018 -0.888655 16 6 0 1.483031 1.270109 -0.203546 17 1 0 1.660111 2.307669 -0.412698 18 6 0 1.442780 -1.361914 0.011466 19 1 0 1.550521 -2.427025 -0.041561 20 6 0 -0.538326 0.690431 -1.101999 21 1 0 -0.676434 1.200383 -2.036154 22 6 0 -0.577277 -0.716019 -1.088606 23 1 0 -0.704116 -1.253525 -2.005956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596324 0.7370165 0.5855299 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.4498157608 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.482062615 A.U. after 15 cycles Convg = 0.9417D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002068165 -0.100269278 -0.060103961 2 6 0.010965321 0.115723080 0.010377309 3 8 0.049711806 -0.011114249 0.025081484 4 8 -0.004939972 -0.072273971 -0.000445052 5 8 0.002472466 0.059496053 0.041630677 6 6 -0.025402331 -0.034037795 0.014999151 7 6 -0.029301028 0.024517817 0.010025266 8 1 -0.004279762 0.000692661 -0.012563956 9 1 0.007206913 0.007172430 0.006048438 10 1 -0.006303349 -0.002703595 -0.001574960 11 1 0.003319253 0.000516409 -0.006732955 12 6 0.016403588 -0.000619037 0.038272257 13 1 -0.003168353 -0.002820390 0.006027661 14 6 0.018943334 -0.027974977 0.026653315 15 1 -0.005023762 -0.000087201 0.010685191 16 6 -0.020501750 -0.017295959 -0.024004307 17 1 -0.021227062 -0.003506771 -0.010722560 18 6 -0.011827970 0.042995243 -0.023750403 19 1 -0.022696455 0.012724116 -0.007003574 20 6 0.010592246 0.004621594 -0.020538078 21 1 0.018392676 -0.010739316 -0.002153767 22 6 0.000275021 0.009250166 -0.023862573 23 1 0.018457336 0.005732969 0.003655396 ------------------------------------------------------------------- Cartesian Forces: Max 0.115723080 RMS 0.028498874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071885247 RMS 0.012772041 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03815 -0.00415 -0.00039 0.00240 0.00489 Eigenvalues --- 0.00572 0.00707 0.00785 0.01265 0.01483 Eigenvalues --- 0.01587 0.01797 0.01830 0.02298 0.02391 Eigenvalues --- 0.02678 0.03197 0.03360 0.03478 0.03764 Eigenvalues --- 0.04486 0.05125 0.05277 0.05748 0.06575 Eigenvalues --- 0.06906 0.07697 0.08312 0.08821 0.09807 Eigenvalues --- 0.11988 0.14384 0.14579 0.14911 0.17142 Eigenvalues --- 0.17945 0.19065 0.20171 0.20933 0.21988 Eigenvalues --- 0.23249 0.25090 0.25794 0.29433 0.30610 Eigenvalues --- 0.31138 0.31800 0.33337 0.33769 0.39318 Eigenvalues --- 0.40092 0.40223 0.40265 0.40778 0.42319 Eigenvalues --- 0.43603 0.45775 0.51721 0.54233 0.56431 Eigenvalues --- 0.65732 0.84315 1.30872 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 0.43254 0.41656 0.30366 0.29946 0.26232 R27 D69 R30 D57 D52 1 0.25561 0.12003 -0.11062 -0.10958 -0.10669 RFO step: Lambda0=1.374802643D-02 Lambda=-8.93907827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.03244779 RMS(Int)= 0.00075650 Iteration 2 RMS(Cart)= 0.00085399 RMS(Int)= 0.00039877 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00039877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64324 -0.00417 0.00000 -0.00903 -0.00904 2.63420 R2 2.33434 -0.07189 0.00000 -0.03109 -0.03109 2.30325 R3 2.90478 -0.01473 0.00000 -0.01668 -0.01682 2.88796 R4 2.65053 -0.00789 0.00000 -0.00243 -0.00208 2.64845 R5 2.33569 -0.06167 0.00000 -0.03122 -0.03077 2.30492 R6 4.74998 -0.00793 0.00000 0.02283 0.02457 4.77455 R7 2.90280 -0.01373 0.00000 -0.02341 -0.02320 2.87960 R8 5.25945 -0.00520 0.00000 0.11040 0.10951 5.36896 R9 2.02178 0.00086 0.00000 0.00047 0.00041 2.02218 R10 2.02666 0.00503 0.00000 0.00444 0.00444 2.03110 R11 2.94682 -0.00048 0.00000 -0.01547 -0.01542 2.93140 R12 2.02633 0.00573 0.00000 0.00382 0.00382 2.03015 R13 2.02691 0.00487 0.00000 0.00477 0.00477 2.03168 R14 2.95027 0.00619 0.00000 -0.00657 -0.00657 2.94369 R15 5.22038 -0.00559 0.00000 0.03021 0.02960 5.24998 R16 2.02381 0.00230 0.00000 0.00149 0.00149 2.02530 R17 2.54478 0.01176 0.00000 0.02213 0.02241 2.56719 R18 2.61193 0.04372 0.00000 0.00375 0.00375 2.61569 R19 2.02342 0.00167 0.00000 0.00120 0.00120 2.02462 R20 2.58069 0.04241 0.00000 0.00536 0.00563 2.58632 R21 2.02794 0.01149 0.00000 0.00455 0.00473 2.03267 R22 4.32129 -0.02984 0.00000 -0.01790 -0.01790 4.30339 R23 5.35383 -0.01896 0.00000 -0.06779 -0.06794 5.28590 R24 5.31941 -0.01254 0.00000 -0.03318 -0.03336 5.28605 R25 2.02552 0.00942 0.00000 0.00269 0.00303 2.02855 R26 4.51481 -0.01395 0.00000 0.11737 0.11691 4.63173 R27 5.57098 -0.01176 0.00000 0.08644 0.08655 5.65752 R28 5.52607 -0.01078 0.00000 0.09250 0.09242 5.61849 R29 2.02806 0.01504 0.00000 0.00424 0.00440 2.03246 R30 2.65895 0.03032 0.00000 -0.01454 -0.01506 2.64389 R31 2.02345 0.00747 0.00000 0.00074 0.00068 2.02412 A1 2.13577 0.00290 0.00000 0.00354 0.00365 2.13942 A2 1.98425 -0.02857 0.00000 -0.03244 -0.03267 1.95158 A3 2.16317 0.02567 0.00000 0.02889 0.02900 2.19217 A4 2.12863 0.00362 0.00000 -0.00017 0.00008 2.12870 A5 1.72017 -0.01573 0.00000 -0.06454 -0.06464 1.65553 A6 1.99142 -0.02847 0.00000 -0.03397 -0.03427 1.95715 A7 2.16311 0.02485 0.00000 0.03410 0.03414 2.19725 A8 1.76684 0.04332 0.00000 0.03890 0.03899 1.80582 A9 1.90466 0.00067 0.00000 -0.00491 -0.00451 1.90015 A10 1.85361 0.00384 0.00000 0.02421 0.02412 1.87773 A11 1.99226 -0.00743 0.00000 -0.02619 -0.02628 1.96598 A12 1.90907 -0.00147 0.00000 -0.00082 -0.00081 1.90826 A13 2.00149 -0.00807 0.00000 -0.01492 -0.01492 1.98656 A14 1.82578 0.00992 0.00000 0.00596 0.00596 1.83174 A15 2.21071 -0.00884 0.00000 -0.01152 -0.01161 2.19910 A16 2.38025 -0.00872 0.00000 -0.01473 -0.01460 2.36564 A17 0.91553 -0.00643 0.00000 -0.01472 -0.01458 0.90094 A18 1.62764 -0.00627 0.00000 -0.00255 -0.00253 1.62511 A19 2.10215 0.00124 0.00000 -0.00368 -0.00331 2.09883 A20 2.10683 -0.00068 0.00000 0.00099 0.00136 2.10819 A21 2.07419 -0.00058 0.00000 0.00273 0.00197 2.07617 A22 2.11669 0.00224 0.00000 -0.00445 -0.00424 2.11245 A23 2.04585 -0.00295 0.00000 0.00605 0.00558 2.05143 A24 2.12026 0.00088 0.00000 -0.00187 -0.00166 2.11860 A25 1.81248 0.02657 0.00000 0.03596 0.03539 1.84788 A26 2.03498 0.00421 0.00000 0.00185 0.00064 2.03561 A27 1.86968 -0.02967 0.00000 -0.03452 -0.03430 1.83538 A28 2.21723 -0.02534 0.00000 -0.02728 -0.02718 2.19004 A29 1.88626 0.00118 0.00000 0.02664 0.02644 1.91269 A30 1.97196 -0.00746 0.00000 -0.01743 -0.01727 1.95469 A31 1.89908 -0.01185 0.00000 -0.01552 -0.01547 1.88361 A32 1.59430 0.00380 0.00000 -0.01975 -0.01967 1.57463 A33 1.94506 -0.00058 0.00000 0.03136 0.02972 1.97477 A34 2.05921 -0.00412 0.00000 0.00246 0.00104 2.06026 A35 1.70165 -0.00181 0.00000 -0.02918 -0.02911 1.67255 A36 2.03605 0.00113 0.00000 -0.03014 -0.03027 2.00578 A37 1.88692 0.01581 0.00000 0.03801 0.03761 1.92453 A38 1.95820 -0.01023 0.00000 -0.04324 -0.04259 1.91561 A39 1.86125 -0.01089 0.00000 -0.04818 -0.04757 1.81367 A40 1.64675 -0.00128 0.00000 -0.00111 -0.00068 1.64607 A41 1.89013 -0.00876 0.00000 -0.03030 -0.03069 1.85944 A42 1.81916 -0.01447 0.00000 -0.03677 -0.03688 1.78228 A43 1.90937 0.00045 0.00000 0.01756 0.01724 1.92661 A44 1.82371 0.00670 0.00000 0.01066 0.01086 1.83457 A45 1.84847 0.00424 0.00000 0.02950 0.02937 1.87784 A46 1.61146 -0.00023 0.00000 -0.03720 -0.03687 1.57459 A47 2.20628 0.00766 0.00000 0.03489 0.03481 2.24109 A48 2.07109 -0.00271 0.00000 0.00543 0.00514 2.07624 A49 1.86851 -0.00398 0.00000 -0.01490 -0.01454 1.85397 A50 1.77212 -0.01197 0.00000 -0.02748 -0.02721 1.74491 A51 1.81605 0.00756 0.00000 0.01767 0.01760 1.83365 A52 1.91107 -0.00450 0.00000 0.01010 0.00917 1.92023 A53 0.83782 0.00281 0.00000 -0.00576 -0.00586 0.83196 A54 0.97253 0.00179 0.00000 -0.01338 -0.01354 0.95899 A55 1.64251 -0.00511 0.00000 -0.02841 -0.02871 1.61380 A56 2.53759 0.00373 0.00000 -0.00156 -0.00178 2.53581 A57 1.82472 0.00177 0.00000 -0.02291 -0.02330 1.80143 A58 2.17502 0.00520 0.00000 -0.02495 -0.02560 2.14941 A59 1.67019 -0.00145 0.00000 -0.00384 -0.00322 1.66697 A60 2.09081 0.00146 0.00000 0.02303 0.02257 2.11338 D1 -2.86468 0.00070 0.00000 0.00704 0.00746 -2.85722 D2 0.27541 -0.00013 0.00000 0.00190 0.00212 0.27753 D3 -2.16719 0.00057 0.00000 -0.03643 -0.03576 -2.20295 D4 -2.54607 0.00041 0.00000 -0.03657 -0.03618 -2.58225 D5 2.03215 0.00616 0.00000 0.01345 0.01396 2.04611 D6 -0.20264 0.00484 0.00000 -0.01069 -0.01059 -0.21324 D7 0.97287 -0.00029 0.00000 -0.04168 -0.04133 0.93154 D8 0.59400 -0.00046 0.00000 -0.04182 -0.04175 0.55225 D9 -1.11097 0.00529 0.00000 0.00820 0.00839 -1.10258 D10 2.93742 0.00397 0.00000 -0.01595 -0.01616 2.92126 D11 2.87951 -0.00027 0.00000 0.00500 0.00515 2.88466 D12 1.23386 -0.00705 0.00000 -0.01242 -0.01166 1.22221 D13 -0.25407 0.00011 0.00000 0.01064 0.01005 -0.24402 D14 -2.02057 0.00654 0.00000 -0.00204 -0.00254 -2.02311 D15 2.06767 -0.00024 0.00000 -0.04705 -0.04693 2.02075 D16 2.41859 -0.00034 0.00000 -0.05700 -0.05696 2.36164 D17 0.14179 -0.00388 0.00000 -0.02330 -0.02268 0.11911 D18 -2.11312 -0.00790 0.00000 -0.06936 -0.06896 -2.18208 D19 -1.06572 0.00026 0.00000 -0.04109 -0.04160 -1.10732 D20 -0.71480 0.00017 0.00000 -0.05104 -0.05163 -0.76643 D21 -2.99160 -0.00337 0.00000 -0.01734 -0.01736 -3.00896 D22 1.03667 -0.00740 0.00000 -0.06341 -0.06364 0.97304 D23 -2.71311 0.01644 0.00000 0.00864 0.00841 -2.70470 D24 -2.13591 -0.00666 0.00000 -0.02117 -0.02106 -2.15697 D25 -2.73650 0.00508 0.00000 -0.00773 -0.00791 -2.74441 D26 -0.55789 0.01020 0.00000 -0.01106 -0.01135 -0.56924 D27 0.01931 -0.01290 0.00000 -0.04087 -0.04082 -0.02151 D28 -0.58128 -0.00116 0.00000 -0.02743 -0.02767 -0.60895 D29 2.74366 -0.00946 0.00000 -0.03791 -0.03833 2.70533 D30 -1.34147 0.00899 0.00000 0.04802 0.04802 -1.29346 D31 0.69365 0.00324 0.00000 0.01484 0.01494 0.70860 D32 0.60070 0.00506 0.00000 0.02527 0.02513 0.62583 D33 -1.44020 -0.01043 0.00000 -0.04304 -0.04345 -1.48365 D34 0.75786 0.00803 0.00000 0.04290 0.04289 0.80075 D35 2.79299 0.00228 0.00000 0.00971 0.00982 2.80280 D36 2.70003 0.00409 0.00000 0.02014 0.02001 2.72004 D37 3.01974 0.01163 0.00000 0.03290 0.03342 3.05316 D38 0.94741 -0.01095 0.00000 -0.02678 -0.02666 0.92075 D39 -1.17275 0.00262 0.00000 0.01491 0.01472 -1.15803 D40 -1.04663 0.00131 0.00000 0.02587 0.02542 -1.02121 D41 0.92860 0.01126 0.00000 0.03827 0.03880 0.96740 D42 -1.14373 -0.01132 0.00000 -0.02140 -0.02129 -1.16501 D43 3.01929 0.00226 0.00000 0.02029 0.02010 3.03939 D44 -3.13777 0.00094 0.00000 0.03125 0.03080 -3.10697 D45 -2.14604 -0.00118 0.00000 0.00857 0.00819 -2.13785 D46 -1.72886 0.00238 0.00000 0.01004 0.00982 -1.71905 D47 2.28858 -0.00776 0.00000 0.01261 0.01225 2.30083 D48 -1.04690 -0.00755 0.00000 -0.04040 -0.04028 -1.08717 D49 0.48147 0.00054 0.00000 0.00452 0.00422 0.48570 D50 0.89865 0.00411 0.00000 0.00599 0.00584 0.90450 D51 -1.36709 -0.00603 0.00000 0.00857 0.00828 -1.35881 D52 1.58062 -0.00582 0.00000 -0.04444 -0.04425 1.53637 D53 0.06864 -0.00413 0.00000 -0.00947 -0.00943 0.05922 D54 -3.04341 -0.01068 0.00000 0.00091 0.00086 -3.04255 D55 -3.06627 -0.00018 0.00000 -0.01588 -0.01577 -3.08204 D56 0.10487 -0.00672 0.00000 -0.00550 -0.00549 0.09938 D57 -2.18914 -0.02283 0.00000 -0.05537 -0.05585 -2.24499 D58 -0.01733 -0.00226 0.00000 -0.01897 -0.01851 -0.03584 D59 2.07435 0.00028 0.00000 -0.02727 -0.02732 2.04703 D60 1.69117 -0.00201 0.00000 -0.03661 -0.03655 1.65462 D61 0.94575 -0.02679 0.00000 -0.04896 -0.04949 0.89626 D62 3.11756 -0.00623 0.00000 -0.01257 -0.01214 3.10541 D63 -1.07395 -0.00368 0.00000 -0.02087 -0.02095 -1.09490 D64 -1.45712 -0.00597 0.00000 -0.03020 -0.03019 -1.48731 D65 -0.97667 0.01605 0.00000 0.05684 0.05785 -0.91882 D66 3.01639 0.00918 0.00000 -0.00158 -0.00230 3.01409 D67 0.91107 0.00793 0.00000 0.01535 0.01524 0.92632 D68 1.26349 0.00907 0.00000 0.00449 0.00483 1.26832 D69 2.19453 0.00946 0.00000 0.06730 0.06821 2.26274 D70 -0.09560 0.00260 0.00000 0.00887 0.00807 -0.08753 D71 -2.20091 0.00135 0.00000 0.02581 0.02561 -2.17530 D72 -1.84849 0.00248 0.00000 0.01495 0.01520 -1.83330 D73 0.77465 0.00569 0.00000 -0.00647 -0.00723 0.76742 D74 -1.17332 -0.00011 0.00000 -0.01918 -0.01928 -1.19261 D75 2.75994 0.01605 0.00000 0.00709 0.00632 2.76626 D76 0.81197 0.01025 0.00000 -0.00563 -0.00573 0.80624 D77 -0.80918 -0.01596 0.00000 -0.02816 -0.02837 -0.83755 D78 -0.32567 -0.00059 0.00000 -0.00353 -0.00347 -0.32914 D79 1.11068 -0.00833 0.00000 -0.02387 -0.02380 1.08688 D80 -2.84893 -0.01073 0.00000 -0.03319 -0.03348 -2.88241 D81 -2.36541 0.00464 0.00000 -0.00856 -0.00859 -2.37400 D82 -0.92907 -0.00310 0.00000 -0.02889 -0.02892 -0.95799 D83 0.03270 0.00045 0.00000 0.01890 0.01904 0.05175 D84 -1.09438 0.00250 0.00000 0.02621 0.02656 -1.06782 D85 -1.92504 0.00127 0.00000 0.03714 0.03730 -1.88774 D86 -1.97515 0.00691 0.00000 0.05553 0.05542 -1.91973 D87 2.17364 0.00178 0.00000 0.06249 0.06304 2.23668 D88 2.02686 -0.00472 0.00000 0.00173 0.00169 2.02856 D89 0.89978 -0.00268 0.00000 0.00905 0.00921 0.90899 D90 0.06912 -0.00390 0.00000 0.01997 0.01995 0.08907 D91 0.01901 0.00173 0.00000 0.03836 0.03807 0.05708 D92 -2.11538 -0.00339 0.00000 0.04533 0.04568 -2.06970 D93 2.13415 -0.00806 0.00000 0.00214 0.00226 2.13641 D94 1.00707 -0.00602 0.00000 0.00946 0.00978 1.01684 D95 0.17641 -0.00724 0.00000 0.02038 0.02051 0.19692 D96 0.12630 -0.00160 0.00000 0.03877 0.03864 0.16494 D97 -2.00809 -0.00673 0.00000 0.04573 0.04625 -1.96184 D98 -2.09936 -0.00380 0.00000 -0.01627 -0.01631 -2.11567 D99 3.05674 -0.00175 0.00000 -0.00896 -0.00879 3.04795 D100 2.22609 -0.00297 0.00000 0.00197 0.00195 2.22803 D101 2.17598 0.00266 0.00000 0.02036 0.02007 2.19605 D102 0.04158 -0.00246 0.00000 0.02732 0.02768 0.06927 Item Value Threshold Converged? Maximum Force 0.071885 0.000450 NO RMS Force 0.012772 0.000300 NO Maximum Displacement 0.169698 0.001800 NO RMS Displacement 0.032535 0.001200 NO Predicted change in Energy=-2.531065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716239 -0.326209 2.652879 2 6 0 1.787319 1.748527 3.365349 3 8 0 1.038003 0.887452 2.552164 4 8 0 1.652323 2.959892 3.319927 5 8 0 1.541590 -1.242692 1.868601 6 6 0 4.762104 1.467670 2.031632 7 6 0 4.878354 -0.091806 1.696575 8 1 0 3.779053 1.829430 1.812908 9 1 0 5.471342 1.998910 1.423371 10 1 0 4.185555 -0.365129 0.922324 11 1 0 5.881178 -0.288513 1.362609 12 6 0 5.752835 -0.522684 3.834727 13 1 0 6.400295 -1.244160 4.291782 14 6 0 5.936365 0.803761 4.063586 15 1 0 6.757440 1.153593 4.656304 16 6 0 4.720080 -0.922864 3.004562 17 1 0 4.735208 -1.993352 2.900468 18 6 0 5.008517 1.668834 3.549899 19 1 0 5.193385 2.665385 3.903504 20 6 0 2.682046 -0.340548 3.837167 21 1 0 2.393078 -1.094980 4.547168 22 6 0 2.762220 0.991136 4.258627 23 1 0 2.602860 1.257337 5.283828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.194810 0.000000 3 O 1.393959 1.401497 0.000000 4 O 3.353729 1.219710 2.293874 0.000000 5 O 1.218826 3.353808 2.293115 4.447508 0.000000 6 C 3.589045 3.272159 3.804805 3.682006 4.212405 7 C 3.311863 3.965618 4.054538 4.728151 3.533855 8 H 3.099602 2.526582 2.991184 2.841132 3.800958 9 H 4.584612 4.172049 4.707867 4.370963 5.113626 10 H 3.015602 4.023362 3.759312 4.818872 2.942127 11 H 4.360382 4.992011 5.123894 5.680356 4.471969 12 C 4.210639 4.593912 5.085578 5.404401 4.703047 13 H 5.046684 5.576199 6.026958 6.415746 5.429440 14 C 4.590903 4.312157 5.126924 4.853344 5.321652 15 H 5.622920 5.169391 6.100016 5.577708 6.381109 16 C 3.082651 3.983413 4.127905 4.958466 3.390501 17 H 3.457577 4.786211 4.699965 5.849337 3.439104 18 C 3.952712 3.227464 4.167855 3.603298 4.829424 19 H 4.754392 3.568126 4.717453 3.600891 5.722719 20 C 1.528244 2.321073 2.421177 3.495822 2.447399 21 H 2.153474 3.138339 3.121908 4.300794 2.814529 22 C 2.325489 1.523817 2.428104 2.447249 3.491726 23 H 3.196186 2.141714 3.169792 2.767512 4.363510 6 7 8 9 10 6 C 0.000000 7 C 1.599294 0.000000 8 H 1.070094 2.216562 0.000000 9 H 1.074810 2.190290 1.744794 0.000000 10 H 2.218586 1.074309 2.403013 2.737330 0.000000 11 H 2.187258 1.075120 3.017844 2.324643 1.753527 12 C 2.862552 2.349908 3.676413 3.500331 3.311084 13 H 3.891782 3.221696 4.739482 4.428120 4.126865 14 C 2.438955 2.743022 3.282003 2.935195 3.781423 15 H 3.311934 3.720481 4.172822 3.580567 4.781601 16 C 2.581281 1.557736 3.143358 3.406072 2.220923 17 H 3.568510 2.255155 4.087870 4.319938 2.620358 18 C 1.551232 2.559611 2.134130 2.201200 3.423218 19 H 2.263720 3.545685 2.658899 2.583120 4.368886 20 C 3.294882 3.076976 3.163835 4.368026 3.279856 21 H 4.302020 3.912651 4.236659 5.367120 4.109154 22 C 3.030863 3.494982 2.778170 4.048905 3.872499 23 H 3.909393 4.457180 3.709179 4.866339 4.915286 11 12 13 14 15 11 H 0.000000 12 C 2.486499 0.000000 13 H 3.124548 1.071742 0.000000 14 C 2.913999 1.358497 2.112175 0.000000 15 H 3.700802 2.119934 2.451459 1.071382 0.000000 16 C 2.108687 1.384161 2.140862 2.362650 3.345259 17 H 2.566073 2.017739 2.295552 3.258751 4.132268 18 C 3.062187 2.331928 3.312548 1.368623 2.132683 19 H 3.956605 3.237515 4.109981 2.010794 2.301845 20 C 4.044823 3.076187 3.853383 3.457065 4.417269 21 H 4.791518 3.481819 4.018116 4.048944 4.910768 22 C 4.444359 3.378628 4.270040 3.185647 4.018248 23 H 5.339755 3.897527 4.654262 3.578684 4.202985 16 17 18 19 20 16 C 0.000000 17 H 1.075643 0.000000 18 C 2.664111 3.729352 0.000000 19 H 3.729296 4.787467 1.073465 0.000000 20 C 2.277258 2.797256 3.087492 3.917506 0.000000 21 H 2.797176 3.000711 3.933667 4.732480 1.075533 22 C 3.011526 3.826806 2.451004 2.973178 1.399085 23 H 3.798809 4.560076 2.993831 3.255567 2.156927 21 22 23 21 H 0.000000 22 C 2.138084 0.000000 23 H 2.473878 1.071119 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577573 1.146713 -0.129992 2 6 0 -1.758802 -1.040563 -0.143036 3 8 0 -2.439350 0.119476 0.251118 4 8 0 -2.080591 -2.146155 0.259221 5 8 0 -1.681526 2.283245 0.297826 6 6 0 1.089078 -0.681724 1.427901 7 6 0 1.410643 0.877159 1.272269 8 1 0 0.046485 -0.836397 1.612775 9 1 0 1.650198 -1.062014 2.262012 10 1 0 0.699623 1.466772 1.820853 11 1 0 2.396850 1.055907 1.661277 12 6 0 2.532894 0.480079 -0.753799 13 1 0 3.321971 0.932516 -1.320624 14 6 0 2.532134 -0.859898 -0.530247 15 1 0 3.341071 -1.476499 -0.866825 16 6 0 1.501569 1.246021 -0.238431 17 1 0 1.670208 2.282267 -0.472444 18 6 0 1.440048 -1.396236 0.096506 19 1 0 1.502363 -2.467885 0.100026 20 6 0 -0.516434 0.661130 -1.116765 21 1 0 -0.620622 1.169116 -2.059031 22 6 0 -0.602044 -0.735010 -1.086735 23 1 0 -0.705488 -1.302324 -1.989370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578419 0.7460170 0.5921001 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.8617397909 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.507205579 A.U. after 15 cycles Convg = 0.9374D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003371209 -0.069318503 -0.043834760 2 6 0.010014609 0.081358864 0.007740585 3 8 0.038537060 -0.006992288 0.016430707 4 8 -0.003822361 -0.049198850 -0.000210201 5 8 -0.001206035 0.038420573 0.029229089 6 6 -0.024605140 -0.027712077 0.014232114 7 6 -0.021989464 0.018185925 0.009371402 8 1 -0.004173980 0.002850988 -0.009781621 9 1 0.005543740 0.005772241 0.004911650 10 1 -0.004756340 -0.001924004 -0.000673859 11 1 0.001762904 -0.001360295 -0.005772444 12 6 0.009741264 -0.000440722 0.027440348 13 1 -0.004219629 -0.002049492 0.006383280 14 6 0.010284382 -0.020158242 0.019869980 15 1 -0.006019661 -0.000112687 0.010453745 16 6 -0.011296965 -0.013533454 -0.019383941 17 1 -0.018554869 -0.000692506 -0.008598991 18 6 -0.001053998 0.033087063 -0.020403158 19 1 -0.019150637 0.008651906 -0.006182734 20 6 0.007005346 0.003131270 -0.011851105 21 1 0.019305925 -0.008859785 -0.003633304 22 6 -0.004051593 0.006862141 -0.018438938 23 1 0.019334235 0.004031934 0.002702156 ------------------------------------------------------------------- Cartesian Forces: Max 0.081358864 RMS 0.020629946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047525184 RMS 0.009398656 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03959 -0.00320 -0.00028 0.00247 0.00487 Eigenvalues --- 0.00571 0.00707 0.00783 0.01281 0.01481 Eigenvalues --- 0.01587 0.01796 0.01827 0.02294 0.02388 Eigenvalues --- 0.02687 0.03190 0.03345 0.03475 0.03756 Eigenvalues --- 0.04470 0.05098 0.05254 0.05711 0.06553 Eigenvalues --- 0.06884 0.07681 0.08301 0.08797 0.09785 Eigenvalues --- 0.11979 0.14362 0.14565 0.14906 0.17136 Eigenvalues --- 0.17910 0.19096 0.20167 0.20932 0.21978 Eigenvalues --- 0.23220 0.25078 0.25806 0.29414 0.30590 Eigenvalues --- 0.31115 0.31793 0.33322 0.33754 0.39313 Eigenvalues --- 0.40091 0.40222 0.40264 0.40778 0.42304 Eigenvalues --- 0.43584 0.45746 0.51692 0.54269 0.56421 Eigenvalues --- 0.65861 0.84224 1.30866 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 0.42907 0.41721 0.30365 0.29060 0.25859 R23 D69 D57 R30 D52 1 0.25205 0.12545 -0.11294 -0.10929 -0.10414 RFO step: Lambda0=7.414584517D-03 Lambda=-6.61306093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03598122 RMS(Int)= 0.00079883 Iteration 2 RMS(Cart)= 0.00097492 RMS(Int)= 0.00041282 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00041282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63420 -0.00217 0.00000 -0.00662 -0.00659 2.62762 R2 2.30325 -0.04753 0.00000 -0.01742 -0.01742 2.28582 R3 2.88796 -0.01044 0.00000 -0.01200 -0.01211 2.87586 R4 2.64845 -0.00507 0.00000 0.00115 0.00145 2.64989 R5 2.30492 -0.04113 0.00000 -0.01787 -0.01723 2.28769 R6 4.77455 -0.00667 0.00000 -0.00239 -0.00084 4.77371 R7 2.87960 -0.00978 0.00000 -0.01896 -0.01876 2.86083 R8 5.36896 -0.00498 0.00000 0.09176 0.09085 5.45981 R9 2.02218 -0.00006 0.00000 0.00081 0.00075 2.02293 R10 2.03110 0.00373 0.00000 0.00397 0.00397 2.03507 R11 2.93140 -0.00086 0.00000 -0.01374 -0.01363 2.91778 R12 2.03015 0.00404 0.00000 0.00291 0.00291 2.03306 R13 2.03168 0.00369 0.00000 0.00435 0.00435 2.03603 R14 2.94369 0.00296 0.00000 -0.01002 -0.01002 2.93368 R15 5.24998 -0.00418 0.00000 0.01175 0.01125 5.26123 R16 2.02530 0.00155 0.00000 0.00112 0.00112 2.02642 R17 2.56719 0.01019 0.00000 0.02052 0.02080 2.58799 R18 2.61569 0.03040 0.00000 0.00018 0.00022 2.61590 R19 2.02462 0.00113 0.00000 0.00083 0.00083 2.02544 R20 2.58632 0.03009 0.00000 0.00040 0.00064 2.58696 R21 2.03267 0.00758 0.00000 0.00303 0.00315 2.03583 R22 4.30339 -0.02268 0.00000 -0.04884 -0.04887 4.25453 R23 5.28590 -0.01723 0.00000 -0.10421 -0.10427 5.18163 R24 5.28605 -0.01083 0.00000 -0.06698 -0.06712 5.21892 R25 2.02855 0.00684 0.00000 0.00182 0.00218 2.03073 R26 4.63173 -0.01140 0.00000 0.10231 0.10174 4.73347 R27 5.65752 -0.01049 0.00000 0.08316 0.08328 5.74080 R28 5.61849 -0.00905 0.00000 0.08083 0.08074 5.69923 R29 2.03246 0.01046 0.00000 0.00199 0.00208 2.03454 R30 2.64389 0.02190 0.00000 -0.01291 -0.01344 2.63045 R31 2.02412 0.00569 0.00000 0.00029 0.00020 2.02433 A1 2.13942 0.00195 0.00000 0.00278 0.00287 2.14229 A2 1.95158 -0.02129 0.00000 -0.02599 -0.02621 1.92537 A3 2.19217 0.01934 0.00000 0.02316 0.02326 2.21542 A4 2.12870 0.00227 0.00000 -0.00138 -0.00101 2.12769 A5 1.65553 -0.01259 0.00000 -0.06806 -0.06813 1.58740 A6 1.95715 -0.02157 0.00000 -0.02804 -0.02831 1.92885 A7 2.19725 0.01930 0.00000 0.02938 0.02927 2.22652 A8 1.80582 0.03243 0.00000 0.03143 0.03145 1.83727 A9 1.90015 0.00017 0.00000 -0.00471 -0.00429 1.89586 A10 1.87773 0.00414 0.00000 0.01962 0.01948 1.89721 A11 1.96598 -0.00650 0.00000 -0.02428 -0.02439 1.94159 A12 1.90826 -0.00110 0.00000 -0.00158 -0.00158 1.90668 A13 1.98656 -0.00622 0.00000 -0.01398 -0.01398 1.97258 A14 1.83174 0.00645 0.00000 0.00505 0.00505 1.83679 A15 2.19910 -0.00790 0.00000 -0.00714 -0.00726 2.19184 A16 2.36564 -0.00697 0.00000 -0.00881 -0.00870 2.35694 A17 0.90094 -0.00377 0.00000 -0.00949 -0.00940 0.89154 A18 1.62511 -0.00591 0.00000 -0.00139 -0.00142 1.62370 A19 2.09883 0.00101 0.00000 -0.00355 -0.00314 2.09570 A20 2.10819 -0.00065 0.00000 0.00029 0.00070 2.10889 A21 2.07617 -0.00036 0.00000 0.00326 0.00241 2.07858 A22 2.11245 0.00128 0.00000 -0.00396 -0.00366 2.10879 A23 2.05143 -0.00095 0.00000 0.00669 0.00607 2.05750 A24 2.11860 -0.00018 0.00000 -0.00303 -0.00273 2.11587 A25 1.84788 0.02064 0.00000 0.03565 0.03498 1.88286 A26 2.03561 0.00063 0.00000 -0.00088 -0.00216 2.03345 A27 1.83538 -0.02075 0.00000 -0.02996 -0.02969 1.80569 A28 2.19004 -0.01725 0.00000 -0.02114 -0.02099 2.16905 A29 1.91269 0.00276 0.00000 0.02786 0.02768 1.94038 A30 1.95469 -0.00828 0.00000 -0.02140 -0.02120 1.93348 A31 1.88361 -0.01163 0.00000 -0.01883 -0.01873 1.86488 A32 1.57463 0.00250 0.00000 -0.02505 -0.02493 1.54970 A33 1.97477 0.00101 0.00000 0.03226 0.03028 2.00505 A34 2.06026 -0.00406 0.00000 0.00025 -0.00128 2.05898 A35 1.67255 -0.00193 0.00000 -0.03017 -0.03004 1.64251 A36 2.00578 0.00037 0.00000 -0.03182 -0.03191 1.97387 A37 1.92453 0.01275 0.00000 0.03762 0.03712 1.96165 A38 1.91561 -0.00982 0.00000 -0.04904 -0.04830 1.86731 A39 1.81367 -0.01061 0.00000 -0.05547 -0.05472 1.75895 A40 1.64607 -0.00060 0.00000 0.00278 0.00321 1.64928 A41 1.85944 -0.00725 0.00000 -0.03239 -0.03268 1.82676 A42 1.78228 -0.01171 0.00000 -0.03677 -0.03680 1.74547 A43 1.92661 0.00113 0.00000 0.01935 0.01897 1.94557 A44 1.83457 0.00485 0.00000 0.00823 0.00845 1.84302 A45 1.87784 0.00425 0.00000 0.03403 0.03384 1.91168 A46 1.57459 -0.00120 0.00000 -0.04320 -0.04278 1.53181 A47 2.24109 0.00687 0.00000 0.04137 0.04128 2.28237 A48 2.07624 -0.00195 0.00000 0.00538 0.00513 2.08137 A49 1.85397 -0.00319 0.00000 -0.01608 -0.01580 1.83817 A50 1.74491 -0.00928 0.00000 -0.02767 -0.02753 1.71738 A51 1.83365 0.00618 0.00000 0.01561 0.01555 1.84920 A52 1.92023 -0.00294 0.00000 0.01242 0.01158 1.93181 A53 0.83196 0.00231 0.00000 -0.00404 -0.00418 0.82779 A54 0.95899 0.00118 0.00000 -0.01216 -0.01242 0.94656 A55 1.61380 -0.00327 0.00000 -0.03049 -0.03067 1.58313 A56 2.53581 0.00246 0.00000 0.00539 0.00520 2.54101 A57 1.80143 0.00124 0.00000 -0.02605 -0.02643 1.77500 A58 2.14941 0.00360 0.00000 -0.02835 -0.02902 2.12040 A59 1.66697 -0.00115 0.00000 0.00432 0.00496 1.67193 A60 2.11338 0.00072 0.00000 0.01724 0.01684 2.13023 D1 -2.85722 -0.00010 0.00000 0.00642 0.00675 -2.85047 D2 0.27753 -0.00053 0.00000 -0.00114 -0.00097 0.27656 D3 -2.20295 0.00006 0.00000 -0.03699 -0.03636 -2.23932 D4 -2.58225 0.00000 0.00000 -0.04051 -0.04023 -2.62248 D5 2.04611 0.00561 0.00000 0.01639 0.01690 2.06301 D6 -0.21324 0.00390 0.00000 -0.00882 -0.00875 -0.22198 D7 0.93154 -0.00047 0.00000 -0.04493 -0.04460 0.88695 D8 0.55225 -0.00053 0.00000 -0.04845 -0.04847 0.50378 D9 -1.10258 0.00508 0.00000 0.00845 0.00866 -1.09391 D10 2.92126 0.00337 0.00000 -0.01676 -0.01698 2.90428 D11 2.88466 0.00094 0.00000 0.00937 0.00944 2.89410 D12 1.22221 -0.00293 0.00000 -0.00644 -0.00587 1.21633 D13 -0.24402 0.00068 0.00000 0.01286 0.01235 -0.23166 D14 -2.02311 0.00544 0.00000 -0.00242 -0.00295 -2.02606 D15 2.02075 -0.00066 0.00000 -0.05219 -0.05209 1.96866 D16 2.36164 -0.00102 0.00000 -0.06175 -0.06176 2.29988 D17 0.11911 -0.00328 0.00000 -0.02333 -0.02277 0.09634 D18 -2.18208 -0.00669 0.00000 -0.06511 -0.06484 -2.24692 D19 -1.10732 -0.00076 0.00000 -0.04823 -0.04866 -1.15598 D20 -0.76643 -0.00112 0.00000 -0.05779 -0.05833 -0.82476 D21 -3.00896 -0.00338 0.00000 -0.01937 -0.01934 -3.02830 D22 0.97304 -0.00679 0.00000 -0.06115 -0.06141 0.91162 D23 -2.70470 0.01189 0.00000 0.00291 0.00286 -2.70185 D24 -2.15697 -0.00414 0.00000 -0.01842 -0.01856 -2.17553 D25 -2.74441 0.00389 0.00000 -0.00941 -0.00957 -2.75398 D26 -0.56924 0.00662 0.00000 -0.01741 -0.01754 -0.58679 D27 -0.02151 -0.00941 0.00000 -0.03874 -0.03896 -0.06047 D28 -0.60895 -0.00138 0.00000 -0.02972 -0.02997 -0.63892 D29 2.70533 -0.00855 0.00000 -0.04415 -0.04468 2.66065 D30 -1.29346 0.00785 0.00000 0.04829 0.04810 -1.24535 D31 0.70860 0.00323 0.00000 0.01694 0.01702 0.72562 D32 0.62583 0.00454 0.00000 0.02874 0.02847 0.65430 D33 -1.48365 -0.00954 0.00000 -0.05170 -0.05213 -1.53578 D34 0.80075 0.00687 0.00000 0.04075 0.04066 0.84141 D35 2.80280 0.00225 0.00000 0.00940 0.00958 2.81238 D36 2.72004 0.00355 0.00000 0.02120 0.02102 2.74106 D37 3.05316 0.01088 0.00000 0.03825 0.03871 3.09188 D38 0.92075 -0.00903 0.00000 -0.02475 -0.02461 0.89614 D39 -1.15803 0.00124 0.00000 0.01629 0.01610 -1.14193 D40 -1.02121 0.00074 0.00000 0.03027 0.02986 -0.99135 D41 0.96740 0.01144 0.00000 0.04464 0.04510 1.01250 D42 -1.16501 -0.00846 0.00000 -0.01836 -0.01822 -1.18324 D43 3.03939 0.00180 0.00000 0.02268 0.02249 3.06188 D44 -3.10697 0.00131 0.00000 0.03666 0.03625 -3.07072 D45 -2.13785 -0.00073 0.00000 0.00871 0.00829 -2.12956 D46 -1.71905 0.00203 0.00000 0.01043 0.01017 -1.70888 D47 2.30083 -0.00499 0.00000 0.01504 0.01478 2.31561 D48 -1.08717 -0.00589 0.00000 -0.03236 -0.03252 -1.11969 D49 0.48570 0.00038 0.00000 0.00703 0.00676 0.49245 D50 0.90450 0.00315 0.00000 0.00874 0.00864 0.91313 D51 -1.35881 -0.00388 0.00000 0.01335 0.01325 -1.34556 D52 1.53637 -0.00478 0.00000 -0.03405 -0.03404 1.50232 D53 0.05922 -0.00274 0.00000 -0.00894 -0.00894 0.05028 D54 -3.04255 -0.00695 0.00000 -0.00062 -0.00071 -3.04326 D55 -3.08204 -0.00035 0.00000 -0.01558 -0.01552 -3.09756 D56 0.09938 -0.00456 0.00000 -0.00726 -0.00729 0.09209 D57 -2.24499 -0.01779 0.00000 -0.05438 -0.05493 -2.29992 D58 -0.03584 -0.00181 0.00000 -0.01492 -0.01443 -0.05027 D59 2.04703 -0.00088 0.00000 -0.02864 -0.02867 2.01836 D60 1.65462 -0.00260 0.00000 -0.04028 -0.04026 1.61436 D61 0.89626 -0.02019 0.00000 -0.04770 -0.04830 0.84796 D62 3.10541 -0.00421 0.00000 -0.00824 -0.00780 3.09762 D63 -1.09490 -0.00328 0.00000 -0.02197 -0.02204 -1.11694 D64 -1.48731 -0.00500 0.00000 -0.03360 -0.03363 -1.52094 D65 -0.91882 0.01391 0.00000 0.06457 0.06566 -0.85316 D66 3.01409 0.00649 0.00000 -0.00250 -0.00334 3.01075 D67 0.92632 0.00675 0.00000 0.01772 0.01753 0.94384 D68 1.26832 0.00756 0.00000 0.00571 0.00609 1.27441 D69 2.26274 0.00966 0.00000 0.07294 0.07395 2.33669 D70 -0.08753 0.00223 0.00000 0.00587 0.00494 -0.08259 D71 -2.17530 0.00249 0.00000 0.02609 0.02581 -2.14949 D72 -1.83330 0.00330 0.00000 0.01409 0.01438 -1.81892 D73 0.76742 0.00342 0.00000 -0.01295 -0.01376 0.75366 D74 -1.19261 -0.00066 0.00000 -0.02265 -0.02270 -1.21530 D75 2.76626 0.01204 0.00000 0.00184 0.00099 2.76726 D76 0.80624 0.00796 0.00000 -0.00785 -0.00795 0.79829 D77 -0.83755 -0.01144 0.00000 -0.02575 -0.02596 -0.86351 D78 -0.32914 -0.00038 0.00000 -0.00526 -0.00523 -0.33437 D79 1.08688 -0.00528 0.00000 -0.02466 -0.02445 1.06242 D80 -2.88241 -0.00873 0.00000 -0.03294 -0.03329 -2.91570 D81 -2.37400 0.00233 0.00000 -0.01245 -0.01256 -2.38656 D82 -0.95799 -0.00257 0.00000 -0.03184 -0.03178 -0.98977 D83 0.05175 0.00073 0.00000 0.01865 0.01873 0.07047 D84 -1.06782 0.00285 0.00000 0.03200 0.03236 -1.03546 D85 -1.88774 0.00156 0.00000 0.04059 0.04071 -1.84703 D86 -1.91973 0.00588 0.00000 0.05854 0.05838 -1.86134 D87 2.23668 0.00292 0.00000 0.06340 0.06371 2.30039 D88 2.02856 -0.00342 0.00000 0.00036 0.00027 2.02883 D89 0.90899 -0.00131 0.00000 0.01370 0.01390 0.92289 D90 0.08907 -0.00259 0.00000 0.02229 0.02225 0.11132 D91 0.05708 0.00172 0.00000 0.04024 0.03993 0.09701 D92 -2.06970 -0.00123 0.00000 0.04511 0.04525 -2.02445 D93 2.13641 -0.00628 0.00000 0.00417 0.00432 2.14073 D94 1.01684 -0.00416 0.00000 0.01752 0.01795 1.03480 D95 0.19692 -0.00545 0.00000 0.02611 0.02630 0.22323 D96 0.16494 -0.00113 0.00000 0.04406 0.04397 0.20891 D97 -1.96184 -0.00409 0.00000 0.04892 0.04930 -1.91254 D98 -2.11567 -0.00354 0.00000 -0.01809 -0.01816 -2.13382 D99 3.04795 -0.00143 0.00000 -0.00475 -0.00452 3.04343 D100 2.22803 -0.00272 0.00000 0.00384 0.00383 2.23186 D101 2.19605 0.00160 0.00000 0.02179 0.02150 2.21755 D102 0.06927 -0.00135 0.00000 0.02665 0.02682 0.09609 Item Value Threshold Converged? Maximum Force 0.047525 0.000450 NO RMS Force 0.009399 0.000300 NO Maximum Displacement 0.202042 0.001800 NO RMS Displacement 0.036096 0.001200 NO Predicted change in Energy=-2.075180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786686 -0.320309 2.617399 2 6 0 1.794895 1.758559 3.395157 3 8 0 1.101682 0.887412 2.542572 4 8 0 1.614490 2.955398 3.371334 5 8 0 1.648506 -1.202499 1.801438 6 6 0 4.744844 1.452865 2.024488 7 6 0 4.837378 -0.096322 1.702830 8 1 0 3.760405 1.814123 1.809265 9 1 0 5.447812 1.976703 1.399053 10 1 0 4.112485 -0.376733 0.958957 11 1 0 5.827147 -0.297829 1.327874 12 6 0 5.734418 -0.526385 3.860660 13 1 0 6.356157 -1.248680 4.352217 14 6 0 5.933975 0.811196 4.076537 15 1 0 6.737076 1.153334 4.698442 16 6 0 4.719010 -0.926635 3.009208 17 1 0 4.703900 -1.998109 2.898225 18 6 0 5.042853 1.689389 3.520900 19 1 0 5.205097 2.699770 3.848938 20 6 0 2.708334 -0.330857 3.828367 21 1 0 2.439200 -1.109303 4.521713 22 6 0 2.758623 0.987600 4.271915 23 1 0 2.622416 1.246305 5.302472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219609 0.000000 3 O 1.390474 1.402263 0.000000 4 O 3.365757 1.210594 2.286128 0.000000 5 O 1.209606 3.365893 2.283861 4.444529 0.000000 6 C 3.499484 3.267168 3.723007 3.724341 4.085097 7 C 3.192700 3.944776 3.953267 4.741720 3.376723 8 H 3.017357 2.526138 2.909525 2.889208 3.682415 9 H 4.490487 4.168432 4.624180 4.420644 4.970309 10 H 2.857089 3.983185 3.629164 4.812757 2.731823 11 H 4.241309 4.976087 5.020986 5.701376 4.301596 12 C 4.144002 4.577936 5.019802 5.416277 4.625170 13 H 4.975091 5.546581 5.953756 6.412473 5.354492 14 C 4.539757 4.300437 5.070494 4.873691 5.253217 15 H 5.568548 5.146844 6.039549 5.590128 6.311587 16 C 3.019879 3.988693 4.073521 4.983910 3.311013 17 H 3.376983 4.777217 4.629113 5.857091 3.342360 18 C 3.931644 3.251127 4.139217 3.657707 4.779242 19 H 4.724733 3.566690 4.672178 3.631241 5.662976 20 C 1.521838 2.321142 2.391396 3.493543 2.447741 21 H 2.162105 3.147838 3.113329 4.304104 2.834392 22 C 2.322220 1.513887 2.397105 2.447921 3.483123 23 H 3.219059 2.141272 3.171511 2.768792 4.382052 6 7 8 9 10 6 C 0.000000 7 C 1.584931 0.000000 8 H 1.070490 2.195678 0.000000 9 H 1.076911 2.182280 1.744147 0.000000 10 H 2.209675 1.075848 2.376306 2.741431 0.000000 11 H 2.172919 1.077422 2.993910 2.307045 1.755674 12 C 2.875450 2.376103 3.685502 3.522371 3.327604 13 H 3.913183 3.264026 4.752399 4.466471 4.160358 14 C 2.456965 2.767778 3.297088 2.960351 3.801093 15 H 3.347945 3.760875 4.200542 3.636771 4.818022 16 C 2.575337 1.552435 3.141742 3.398989 2.207668 17 H 3.560100 2.250239 4.075429 4.312777 2.596034 18 C 1.544021 2.556631 2.142411 2.179168 3.420234 19 H 2.257260 3.543886 2.651749 2.565866 4.360122 20 C 3.253156 3.017573 3.128029 4.327949 3.194881 21 H 4.256387 3.837119 4.201115 5.322234 4.003720 22 C 3.035206 3.477975 2.784125 4.057511 3.830148 23 H 3.910569 4.434651 3.717517 4.873707 4.870388 11 12 13 14 15 11 H 0.000000 12 C 2.544767 0.000000 13 H 3.214128 1.072333 0.000000 14 C 2.965888 1.369506 2.120690 0.000000 15 H 3.780817 2.128064 2.456551 1.071819 0.000000 16 C 2.109561 1.384277 2.141877 2.373897 3.354456 17 H 2.572671 2.038190 2.325014 3.285376 4.160069 18 C 3.061620 2.345923 3.323870 1.368961 2.131749 19 H 3.965893 3.269310 4.143487 2.037100 2.336681 20 C 3.997568 3.032566 3.797820 3.430836 4.380709 21 H 4.726233 3.411047 3.923099 4.012474 4.860297 22 C 4.442470 3.364021 4.236703 3.186244 4.004682 23 H 5.334049 3.860804 4.590072 3.557901 4.159798 16 17 18 19 20 16 C 0.000000 17 H 1.077312 0.000000 18 C 2.685197 3.755030 0.000000 19 H 3.753963 4.819244 1.074617 0.000000 20 C 2.251398 2.761735 3.102565 3.926697 0.000000 21 H 2.742001 2.924817 3.951368 4.755191 1.076633 22 C 3.016926 3.819108 2.504843 3.015904 1.391974 23 H 3.791627 4.543039 3.037900 3.300843 2.160510 21 22 23 21 H 0.000000 22 C 2.135750 0.000000 23 H 2.488381 1.071228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499027 1.177001 -0.142380 2 6 0 -1.782335 -1.024438 -0.150831 3 8 0 -2.388540 0.178524 0.238708 4 8 0 -2.170596 -2.097139 0.254263 5 8 0 -1.555846 2.304508 0.291953 6 6 0 1.035783 -0.631348 1.454808 7 6 0 1.367500 0.903028 1.236494 8 1 0 -0.012286 -0.758584 1.631757 9 1 0 1.575353 -0.980434 2.318950 10 1 0 0.637046 1.525473 1.722752 11 1 0 2.338199 1.095538 1.662549 12 6 0 2.521869 0.402630 -0.779169 13 1 0 3.303115 0.810531 -1.390045 14 6 0 2.503661 -0.936250 -0.491738 15 1 0 3.288689 -1.581771 -0.832078 16 6 0 1.517626 1.212507 -0.277355 17 1 0 1.679834 2.243737 -0.543540 18 6 0 1.425169 -1.429752 0.191902 19 1 0 1.437972 -2.502277 0.257690 20 6 0 -0.481578 0.628558 -1.132329 21 1 0 -0.545090 1.131529 -2.082130 22 6 0 -0.621672 -0.755534 -1.084857 23 1 0 -0.704949 -1.349293 -1.972576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559339 0.7592571 0.6013179 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.0216409239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.527749996 A.U. after 15 cycles Convg = 0.8608D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005583508 -0.047540465 -0.031725514 2 6 0.009398458 0.057646895 0.005302470 3 8 0.029715288 -0.003542732 0.009184375 4 8 -0.003070980 -0.035539800 0.000273843 5 8 -0.003229974 0.025151815 0.021439143 6 6 -0.022155606 -0.021922418 0.013171277 7 6 -0.016056954 0.013121892 0.007946642 8 1 -0.003906864 0.004420458 -0.007595527 9 1 0.004048703 0.004625610 0.003733397 10 1 -0.003118003 -0.001313857 -0.000107300 11 1 0.000613368 -0.002276202 -0.004776454 12 6 0.005786439 0.000144611 0.018784682 13 1 -0.004945231 -0.001335855 0.006448400 14 6 0.004670785 -0.014386653 0.014207188 15 1 -0.006663643 -0.000129490 0.009911321 16 6 -0.005370919 -0.010601299 -0.015168601 17 1 -0.015838999 0.001296804 -0.006419712 18 6 0.004859833 0.024626423 -0.017257341 19 1 -0.015742159 0.005284996 -0.005072701 20 6 0.003815557 0.000608142 -0.005880018 21 1 0.019284346 -0.007324222 -0.004611221 22 6 -0.007308560 0.005950016 -0.013610685 23 1 0.019631608 0.003035333 0.001822336 ------------------------------------------------------------------- Cartesian Forces: Max 0.057646895 RMS 0.015230101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032436914 RMS 0.006962700 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03973 -0.00151 0.00045 0.00242 0.00480 Eigenvalues --- 0.00580 0.00697 0.00795 0.01333 0.01481 Eigenvalues --- 0.01586 0.01793 0.01841 0.02287 0.02383 Eigenvalues --- 0.02693 0.03179 0.03325 0.03473 0.03742 Eigenvalues --- 0.04450 0.05054 0.05235 0.05675 0.06552 Eigenvalues --- 0.06850 0.07660 0.08273 0.08750 0.09740 Eigenvalues --- 0.11965 0.14319 0.14546 0.14898 0.17119 Eigenvalues --- 0.17866 0.19084 0.20162 0.20908 0.21958 Eigenvalues --- 0.23170 0.25056 0.25778 0.29385 0.30562 Eigenvalues --- 0.31076 0.31781 0.33294 0.33728 0.39305 Eigenvalues --- 0.40087 0.40221 0.40261 0.40779 0.42277 Eigenvalues --- 0.43522 0.45682 0.51663 0.54155 0.56371 Eigenvalues --- 0.65845 0.84035 1.30784 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 0.43423 0.41277 0.30034 0.29059 0.25623 R23 D69 D57 R30 D5 1 0.25399 0.12758 -0.11443 -0.10725 0.10321 RFO step: Lambda0=3.801580388D-03 Lambda=-5.05188085D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03106922 RMS(Int)= 0.00090936 Iteration 2 RMS(Cart)= 0.00099388 RMS(Int)= 0.00048745 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00048744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62762 -0.00092 0.00000 -0.00143 -0.00120 2.62641 R2 2.28582 -0.03244 0.00000 -0.01704 -0.01704 2.26878 R3 2.87586 -0.00715 0.00000 -0.01750 -0.01727 2.85859 R4 2.64989 -0.00312 0.00000 -0.00650 -0.00654 2.64336 R5 2.28769 -0.02858 0.00000 -0.02104 -0.02178 2.26591 R6 4.77371 -0.00531 0.00000 0.03573 0.03701 4.81072 R7 2.86083 -0.00703 0.00000 -0.01771 -0.01815 2.84268 R8 5.45981 -0.00524 0.00000 0.06334 0.06324 5.52305 R9 2.02293 -0.00060 0.00000 0.00441 0.00504 2.02797 R10 2.03507 0.00272 0.00000 0.00361 0.00361 2.03868 R11 2.91778 -0.00089 0.00000 -0.01129 -0.01142 2.90636 R12 2.03306 0.00252 0.00000 0.00186 0.00186 2.03492 R13 2.03603 0.00265 0.00000 0.00388 0.00388 2.03992 R14 2.93368 0.00111 0.00000 -0.01696 -0.01696 2.91672 R15 5.26123 -0.00286 0.00000 0.07379 0.07355 5.33478 R16 2.02642 0.00099 0.00000 0.00061 0.00061 2.02703 R17 2.58799 0.00820 0.00000 0.01690 0.01713 2.60512 R18 2.61590 0.02065 0.00000 -0.00959 -0.00922 2.60668 R19 2.02544 0.00072 0.00000 0.00093 0.00093 2.02638 R20 2.58696 0.02091 0.00000 0.00395 0.00380 2.59077 R21 2.03583 0.00465 0.00000 -0.00002 0.00009 2.03591 R22 4.25453 -0.01662 0.00000 0.09122 0.09099 4.34551 R23 5.18163 -0.01517 0.00000 0.03586 0.03571 5.21734 R24 5.21892 -0.00917 0.00000 0.06626 0.06650 5.28542 R25 2.03073 0.00476 0.00000 0.00393 0.00424 2.03497 R26 4.73347 -0.00928 0.00000 -0.05353 -0.05401 4.67946 R27 5.74080 -0.00929 0.00000 -0.10776 -0.10813 5.63267 R28 5.69923 -0.00765 0.00000 -0.07205 -0.07215 5.62708 R29 2.03454 0.00682 0.00000 -0.00125 -0.00117 2.03337 R30 2.63045 0.01595 0.00000 -0.01371 -0.01411 2.61634 R31 2.02433 0.00423 0.00000 0.00266 0.00300 2.02732 A1 2.14229 0.00104 0.00000 -0.00228 -0.00230 2.13999 A2 1.92537 -0.01511 0.00000 -0.02157 -0.02154 1.90383 A3 2.21542 0.01407 0.00000 0.02383 0.02381 2.23923 A4 2.12769 0.00140 0.00000 0.00172 0.00138 2.12907 A5 1.58740 -0.00976 0.00000 -0.04019 -0.04011 1.54729 A6 1.92885 -0.01571 0.00000 -0.02323 -0.02320 1.90565 A7 2.22652 0.01432 0.00000 0.02161 0.02190 2.24842 A8 1.83727 0.02342 0.00000 0.02883 0.02839 1.86566 A9 1.89586 -0.00004 0.00000 -0.01254 -0.01247 1.88340 A10 1.89721 0.00376 0.00000 0.02974 0.03034 1.92755 A11 1.94159 -0.00538 0.00000 -0.02799 -0.02789 1.91370 A12 1.90668 -0.00098 0.00000 -0.00370 -0.00375 1.90292 A13 1.97258 -0.00449 0.00000 -0.00972 -0.00975 1.96284 A14 1.83679 0.00403 0.00000 -0.00177 -0.00180 1.83499 A15 2.19184 -0.00668 0.00000 -0.06507 -0.06541 2.12643 A16 2.35694 -0.00557 0.00000 -0.06667 -0.06683 2.29012 A17 0.89154 -0.00243 0.00000 -0.01431 -0.01432 0.87723 A18 1.62370 -0.00515 0.00000 -0.05190 -0.05188 1.57182 A19 2.09570 0.00074 0.00000 0.00132 0.00143 2.09713 A20 2.10889 -0.00061 0.00000 0.00368 0.00381 2.11270 A21 2.07858 -0.00013 0.00000 -0.00511 -0.00553 2.07305 A22 2.10879 0.00055 0.00000 -0.00571 -0.00528 2.10351 A23 2.05750 0.00031 0.00000 0.00913 0.00817 2.06567 A24 2.11587 -0.00076 0.00000 -0.00405 -0.00363 2.11224 A25 1.88286 0.01541 0.00000 0.04491 0.04363 1.92649 A26 2.03345 -0.00156 0.00000 -0.00309 -0.00506 2.02839 A27 1.80569 -0.01348 0.00000 -0.02367 -0.02318 1.78251 A28 2.16905 -0.01076 0.00000 -0.02202 -0.02178 2.14727 A29 1.94038 0.00363 0.00000 0.03965 0.03890 1.97928 A30 1.93348 -0.00842 0.00000 -0.05751 -0.05697 1.87651 A31 1.86488 -0.01082 0.00000 -0.06087 -0.06048 1.80440 A32 1.54970 0.00136 0.00000 -0.00502 -0.00430 1.54540 A33 2.00505 0.00179 0.00000 0.02256 0.02256 2.02761 A34 2.05898 -0.00384 0.00000 -0.01627 -0.01623 2.04275 A35 1.64251 -0.00164 0.00000 0.01133 0.01112 1.65363 A36 1.97387 0.00013 0.00000 0.02391 0.02378 1.99765 A37 1.96165 0.00994 0.00000 0.02313 0.02258 1.98423 A38 1.86731 -0.00902 0.00000 -0.03791 -0.03785 1.82946 A39 1.75895 -0.00988 0.00000 -0.05084 -0.05104 1.70791 A40 1.64928 -0.00021 0.00000 -0.01537 -0.01476 1.63452 A41 1.82676 -0.00550 0.00000 -0.01136 -0.01098 1.81578 A42 1.74547 -0.00880 0.00000 -0.01879 -0.01858 1.72689 A43 1.94557 0.00147 0.00000 0.01950 0.01887 1.96444 A44 1.84302 0.00307 0.00000 0.00857 0.00829 1.85131 A45 1.91168 0.00383 0.00000 -0.00863 -0.00910 1.90258 A46 1.53181 -0.00189 0.00000 -0.01951 -0.01893 1.51289 A47 2.28237 0.00583 0.00000 -0.00952 -0.01009 2.27228 A48 2.08137 -0.00109 0.00000 0.01749 0.01719 2.09855 A49 1.83817 -0.00252 0.00000 -0.01865 -0.01881 1.81936 A50 1.71738 -0.00706 0.00000 -0.03502 -0.03526 1.68212 A51 1.84920 0.00497 0.00000 0.01394 0.01417 1.86337 A52 1.93181 -0.00175 0.00000 0.01294 0.01234 1.94415 A53 0.82779 0.00179 0.00000 0.00272 0.00260 0.83039 A54 0.94656 0.00068 0.00000 -0.00030 -0.00038 0.94618 A55 1.58313 -0.00186 0.00000 0.00092 0.00060 1.58373 A56 2.54101 0.00143 0.00000 -0.01885 -0.01880 2.52221 A57 1.77500 0.00090 0.00000 0.01506 0.01473 1.78972 A58 2.12040 0.00247 0.00000 0.02251 0.02210 2.14249 A59 1.67193 -0.00098 0.00000 -0.03365 -0.03298 1.63895 A60 2.13023 0.00017 0.00000 0.00968 0.00931 2.13953 D1 -2.85047 -0.00079 0.00000 -0.01956 -0.01939 -2.86985 D2 0.27656 -0.00100 0.00000 -0.02067 -0.02059 0.25597 D3 -2.23932 0.00006 0.00000 0.02142 0.02172 -2.21760 D4 -2.62248 -0.00005 0.00000 0.02823 0.02859 -2.59389 D5 2.06301 0.00524 0.00000 0.05335 0.05357 2.11658 D6 -0.22198 0.00325 0.00000 0.01044 0.01022 -0.21176 D7 0.88695 -0.00032 0.00000 0.01995 0.02012 0.90707 D8 0.50378 -0.00043 0.00000 0.02676 0.02699 0.53077 D9 -1.09391 0.00486 0.00000 0.05187 0.05197 -1.04194 D10 2.90428 0.00288 0.00000 0.00896 0.00862 2.91290 D11 2.89410 0.00200 0.00000 0.03196 0.03186 2.92596 D12 1.21633 -0.00005 0.00000 0.03265 0.03286 1.24919 D13 -0.23166 0.00121 0.00000 0.02573 0.02553 -0.20614 D14 -2.02606 0.00417 0.00000 -0.02136 -0.01982 -2.04587 D15 1.96866 -0.00085 0.00000 -0.00875 -0.00892 1.95974 D16 2.29988 -0.00130 0.00000 -0.00917 -0.00949 2.29039 D17 0.09634 -0.00274 0.00000 -0.02347 -0.02309 0.07326 D18 -2.24692 -0.00562 0.00000 -0.05736 -0.05742 -2.30434 D19 -1.15598 -0.00151 0.00000 -0.01515 -0.01554 -1.17152 D20 -0.82476 -0.00197 0.00000 -0.01557 -0.01610 -0.84087 D21 -3.02830 -0.00340 0.00000 -0.02987 -0.02970 -3.05800 D22 0.91162 -0.00629 0.00000 -0.06377 -0.06404 0.84759 D23 -2.70185 0.00856 0.00000 0.04153 0.04014 -2.66171 D24 -2.17553 -0.00290 0.00000 -0.00305 -0.00118 -2.17671 D25 -2.75398 0.00300 0.00000 0.02086 0.02044 -2.73354 D26 -0.58679 0.00426 0.00000 0.01784 0.01664 -0.57014 D27 -0.06047 -0.00720 0.00000 -0.02673 -0.02467 -0.08514 D28 -0.63892 -0.00130 0.00000 -0.00283 -0.00305 -0.64198 D29 2.66065 -0.00766 0.00000 -0.00221 -0.00236 2.65829 D30 -1.24535 0.00645 0.00000 0.04467 0.04457 -1.20078 D31 0.72562 0.00295 0.00000 0.02901 0.02896 0.75458 D32 0.65430 0.00384 0.00000 0.03135 0.03164 0.68594 D33 -1.53578 -0.00858 0.00000 -0.01575 -0.01591 -1.55168 D34 0.84141 0.00553 0.00000 0.03113 0.03103 0.87243 D35 2.81238 0.00202 0.00000 0.01547 0.01541 2.82779 D36 2.74106 0.00292 0.00000 0.01781 0.01809 2.75915 D37 3.09188 0.00958 0.00000 0.04885 0.04924 3.14111 D38 0.89614 -0.00721 0.00000 -0.04042 -0.04037 0.85576 D39 -1.14193 0.00016 0.00000 -0.00851 -0.00881 -1.15074 D40 -0.99135 0.00028 0.00000 -0.01408 -0.01416 -1.00551 D41 1.01250 0.01066 0.00000 0.05982 0.06018 1.07268 D42 -1.18324 -0.00613 0.00000 -0.02945 -0.02943 -1.21267 D43 3.06188 0.00125 0.00000 0.00246 0.00214 3.06402 D44 -3.07072 0.00136 0.00000 -0.00311 -0.00322 -3.07394 D45 -2.12956 -0.00060 0.00000 0.02316 0.02297 -2.10660 D46 -1.70888 0.00152 0.00000 0.03387 0.03378 -1.67511 D47 2.31561 -0.00317 0.00000 0.00391 0.00387 2.31948 D48 -1.11969 -0.00478 0.00000 -0.03305 -0.03275 -1.15244 D49 0.49245 0.00026 0.00000 -0.00071 -0.00082 0.49164 D50 0.91313 0.00238 0.00000 0.01001 0.00999 0.92313 D51 -1.34556 -0.00231 0.00000 -0.01995 -0.01991 -1.36547 D52 1.50232 -0.00392 0.00000 -0.05691 -0.05654 1.44579 D53 0.05028 -0.00165 0.00000 0.00394 0.00404 0.05432 D54 -3.04326 -0.00400 0.00000 0.01889 0.01912 -3.02414 D55 -3.09756 -0.00052 0.00000 -0.01603 -0.01603 -3.11359 D56 0.09209 -0.00286 0.00000 -0.00108 -0.00096 0.09113 D57 -2.29992 -0.01362 0.00000 -0.06906 -0.07007 -2.36999 D58 -0.05027 -0.00132 0.00000 -0.01018 -0.00887 -0.05913 D59 2.01836 -0.00180 0.00000 -0.03635 -0.03600 1.98235 D60 1.61436 -0.00306 0.00000 -0.02774 -0.02807 1.58628 D61 0.84796 -0.01477 0.00000 -0.04892 -0.04980 0.79816 D62 3.09762 -0.00247 0.00000 0.00996 0.01140 3.10902 D63 -1.11694 -0.00295 0.00000 -0.01621 -0.01573 -1.13268 D64 -1.52094 -0.00422 0.00000 -0.00760 -0.00780 -1.52875 D65 -0.85316 0.01181 0.00000 0.04831 0.04902 -0.80414 D66 3.01075 0.00425 0.00000 0.02124 0.02054 3.03129 D67 0.94384 0.00569 0.00000 0.05045 0.05017 0.99402 D68 1.27441 0.00632 0.00000 0.05515 0.05497 1.32939 D69 2.33669 0.00941 0.00000 0.06337 0.06422 2.40091 D70 -0.08259 0.00185 0.00000 0.03630 0.03574 -0.04684 D71 -2.14949 0.00330 0.00000 0.06551 0.06537 -2.08411 D72 -1.81892 0.00392 0.00000 0.07021 0.07018 -1.74875 D73 0.75366 0.00151 0.00000 0.00397 0.00357 0.75723 D74 -1.21530 -0.00095 0.00000 0.00351 0.00331 -1.21199 D75 2.76726 0.00843 0.00000 0.01779 0.01787 2.78512 D76 0.79829 0.00597 0.00000 0.01733 0.01762 0.81591 D77 -0.86351 -0.00795 0.00000 -0.02985 -0.02947 -0.89299 D78 -0.33437 -0.00022 0.00000 -0.00288 -0.00249 -0.33686 D79 1.06242 -0.00304 0.00000 -0.01517 -0.01494 1.04748 D80 -2.91570 -0.00707 0.00000 -0.04927 -0.04852 -2.96422 D81 -2.38656 0.00066 0.00000 -0.02230 -0.02154 -2.40810 D82 -0.98977 -0.00216 0.00000 -0.03459 -0.03399 -1.02376 D83 0.07047 0.00073 0.00000 0.00904 0.00910 0.07957 D84 -1.03546 0.00271 0.00000 0.01951 0.01939 -1.01607 D85 -1.84703 0.00153 0.00000 0.01914 0.01926 -1.82777 D86 -1.86134 0.00472 0.00000 0.03149 0.03195 -1.82939 D87 2.30039 0.00337 0.00000 0.05016 0.05052 2.35090 D88 2.02883 -0.00237 0.00000 -0.00362 -0.00351 2.02532 D89 0.92289 -0.00039 0.00000 0.00684 0.00678 0.92967 D90 0.11132 -0.00157 0.00000 0.00647 0.00665 0.11797 D91 0.09701 0.00162 0.00000 0.01882 0.01935 0.11636 D92 -2.02445 0.00027 0.00000 0.03749 0.03791 -1.98654 D93 2.14073 -0.00472 0.00000 -0.01765 -0.01778 2.12295 D94 1.03480 -0.00274 0.00000 -0.00718 -0.00749 1.02731 D95 0.22323 -0.00392 0.00000 -0.00755 -0.00762 0.21561 D96 0.20891 -0.00073 0.00000 0.00480 0.00508 0.21399 D97 -1.91254 -0.00208 0.00000 0.02347 0.02364 -1.88890 D98 -2.13382 -0.00323 0.00000 -0.03871 -0.03891 -2.17273 D99 3.04343 -0.00124 0.00000 -0.02824 -0.02862 3.01481 D100 2.23186 -0.00243 0.00000 -0.02861 -0.02875 2.20311 D101 2.21755 0.00076 0.00000 -0.01626 -0.01605 2.20150 D102 0.09609 -0.00059 0.00000 0.00241 0.00251 0.09860 Item Value Threshold Converged? Maximum Force 0.032437 0.000450 NO RMS Force 0.006963 0.000300 NO Maximum Displacement 0.163022 0.001800 NO RMS Displacement 0.031090 0.001200 NO Predicted change in Energy=-1.763412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798580 -0.323008 2.625847 2 6 0 1.828311 1.773543 3.414420 3 8 0 1.148429 0.903386 2.555792 4 8 0 1.634996 2.956872 3.403043 5 8 0 1.630553 -1.191733 1.814371 6 6 0 4.732421 1.442417 2.010505 7 6 0 4.835803 -0.097245 1.687241 8 1 0 3.757205 1.809218 1.753455 9 1 0 5.454802 1.969273 1.406812 10 1 0 4.096625 -0.388098 0.960201 11 1 0 5.819228 -0.287566 1.284842 12 6 0 5.721597 -0.533810 3.876446 13 1 0 6.313925 -1.248467 4.414035 14 6 0 5.892822 0.815706 4.099948 15 1 0 6.650808 1.164293 4.773592 16 6 0 4.757991 -0.940980 2.977328 17 1 0 4.719834 -2.009572 2.845596 18 6 0 5.024131 1.690398 3.500064 19 1 0 5.157897 2.713261 3.809061 20 6 0 2.712181 -0.330242 3.831478 21 1 0 2.477159 -1.120710 4.522662 22 6 0 2.779613 0.981529 4.269171 23 1 0 2.692479 1.250526 5.304051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240147 0.000000 3 O 1.389837 1.398805 0.000000 4 O 3.374672 1.199069 2.274068 0.000000 5 O 1.200587 3.375223 2.274131 4.442389 0.000000 6 C 3.478906 3.242603 3.665091 3.718438 4.074162 7 C 3.186954 3.940559 3.918211 4.745185 3.389351 8 H 3.023849 2.545724 2.875759 2.922674 3.678595 9 H 4.484256 4.149727 4.582698 4.421675 4.978247 10 H 2.838947 3.980092 3.592451 4.818290 2.730741 11 H 4.238533 4.970985 4.984982 5.702715 4.317745 12 C 4.122923 4.549178 4.972276 5.395302 4.628355 13 H 4.943929 5.500228 5.896261 6.371763 5.356814 14 C 4.498050 4.231743 4.990127 4.816571 5.236469 15 H 5.510806 5.047278 5.938256 5.500011 6.285763 16 C 3.043606 4.017799 4.075330 5.012742 3.346075 17 H 3.380312 4.795459 4.617818 5.873035 3.357967 18 C 3.901568 3.198049 4.065969 3.619338 4.760737 19 H 4.680164 3.482090 4.574075 3.554579 5.627604 20 C 1.512701 2.319715 2.365277 3.485543 2.445569 21 H 2.166726 3.166371 3.119465 4.311550 2.838420 22 C 2.316194 1.504281 2.366967 2.441783 3.474111 23 H 3.232312 2.142671 3.171360 2.764728 4.389782 6 7 8 9 10 6 C 0.000000 7 C 1.576625 0.000000 8 H 1.073156 2.191429 0.000000 9 H 1.078822 2.175384 1.740004 0.000000 10 H 2.204123 1.076832 2.360647 2.757046 0.000000 11 H 2.168081 1.079477 2.977926 2.289324 1.755808 12 C 2.892348 2.401633 3.722326 3.526428 3.341595 13 H 3.939412 3.308408 4.792175 4.487241 4.193523 14 C 2.470843 2.787817 3.324749 2.962357 3.812280 15 H 3.375235 3.796219 4.232032 3.662462 4.845175 16 C 2.572154 1.543459 3.172227 3.379591 2.193601 17 H 3.551586 2.238801 4.086879 4.294355 2.563647 18 C 1.537977 2.552932 2.160987 2.155215 3.410471 19 H 2.242962 3.536214 2.646649 2.532285 4.342894 20 C 3.246480 3.026849 3.160308 4.323048 3.188145 21 H 4.238721 3.827570 4.229835 5.303100 3.981271 22 C 3.021166 3.472468 2.823045 4.040467 3.815715 23 H 3.878870 4.414934 3.748668 4.830683 4.850335 11 12 13 14 15 11 H 0.000000 12 C 2.605107 0.000000 13 H 3.310575 1.072655 0.000000 14 C 3.024475 1.378572 2.129974 0.000000 15 H 3.869211 2.133508 2.462556 1.072312 0.000000 16 C 2.101829 1.379398 2.140002 2.373618 3.352834 17 H 2.570978 2.060111 2.362289 3.306281 4.185600 18 C 3.074366 2.361190 3.337040 1.370974 2.131839 19 H 3.976683 3.296327 4.171054 2.055590 2.357628 20 C 4.017576 3.016628 3.762323 3.391423 4.316711 21 H 4.727265 3.359825 3.840429 3.949069 4.764824 22 C 4.444782 3.332530 4.181535 3.122211 3.908196 23 H 5.319430 3.794400 4.489095 3.446902 3.994646 16 17 18 19 20 16 C 0.000000 17 H 1.077358 0.000000 18 C 2.695965 3.769708 0.000000 19 H 3.768976 4.839971 1.076858 0.000000 20 C 2.299545 2.796923 3.088355 3.904477 0.000000 21 H 2.760897 2.938063 3.928753 4.732327 1.076015 22 C 3.046125 3.838972 2.476264 2.977723 1.384509 23 H 3.805611 4.558773 2.980682 3.233091 2.160483 21 22 23 21 H 0.000000 22 C 2.138959 0.000000 23 H 2.505931 1.072814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477795 1.192999 -0.157202 2 6 0 -1.766975 -1.028382 -0.147062 3 8 0 -2.347258 0.184092 0.240022 4 8 0 -2.176156 -2.083511 0.249219 5 8 0 -1.553200 2.314959 0.263427 6 6 0 1.012647 -0.610823 1.469670 7 6 0 1.370176 0.908120 1.244432 8 1 0 -0.032432 -0.715655 1.689858 9 1 0 1.568844 -0.971956 2.320602 10 1 0 0.636286 1.548251 1.704002 11 1 0 2.332365 1.094240 1.697005 12 6 0 2.511366 0.373252 -0.799937 13 1 0 3.270851 0.747105 -1.458728 14 6 0 2.448980 -0.972607 -0.507987 15 1 0 3.185877 -1.648585 -0.895141 16 6 0 1.564136 1.215414 -0.255640 17 1 0 1.712888 2.250688 -0.514059 18 6 0 1.383887 -1.431574 0.223105 19 1 0 1.352837 -2.503974 0.315925 20 6 0 -0.475742 0.624686 -1.137598 21 1 0 -0.498425 1.127125 -2.088834 22 6 0 -0.613805 -0.751380 -1.072443 23 1 0 -0.657424 -1.369788 -1.948000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483203 0.7687564 0.6075725 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.9486819707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.545304637 A.U. after 15 cycles Convg = 0.5296D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005478770 -0.029262860 -0.020228528 2 6 0.009874065 0.032538851 0.001160665 3 8 0.021681236 -0.001474610 0.002144810 4 8 -0.004027966 -0.016278753 0.001033364 5 8 -0.003384083 0.012957295 0.012268038 6 6 -0.017788039 -0.017921465 0.009673694 7 6 -0.014088366 0.009979712 0.006391553 8 1 -0.003033208 0.003918610 -0.003904182 9 1 0.002682089 0.003469357 0.002712550 10 1 -0.002197506 -0.001003830 -0.000209121 11 1 -0.000198906 -0.002186915 -0.003992922 12 6 0.001470457 -0.000684960 0.011718860 13 1 -0.005395404 -0.000833645 0.005857176 14 6 0.000704052 -0.007970093 0.009630230 15 1 -0.007116226 -0.000217062 0.008638007 16 6 0.002467369 -0.009799393 -0.011852160 17 1 -0.013312279 0.001908866 -0.003540174 18 6 0.008541633 0.020324780 -0.011842557 19 1 -0.013300478 0.002054833 -0.003727120 20 6 -0.000776072 0.001741015 -0.000845944 21 1 0.019601733 -0.006245696 -0.005155982 22 6 -0.007597965 0.002981447 -0.005277677 23 1 0.019715095 0.002004514 -0.000652579 ------------------------------------------------------------------- Cartesian Forces: Max 0.032538851 RMS 0.010349319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017194021 RMS 0.004951188 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04126 -0.00126 0.00082 0.00329 0.00473 Eigenvalues --- 0.00563 0.00698 0.00768 0.01335 0.01479 Eigenvalues --- 0.01619 0.01790 0.01828 0.02285 0.02376 Eigenvalues --- 0.02707 0.03172 0.03286 0.03466 0.03729 Eigenvalues --- 0.04413 0.04995 0.05185 0.05603 0.06483 Eigenvalues --- 0.06825 0.07599 0.08299 0.08718 0.09668 Eigenvalues --- 0.11952 0.14275 0.14518 0.14880 0.17094 Eigenvalues --- 0.17817 0.19129 0.20151 0.20871 0.21930 Eigenvalues --- 0.23121 0.25021 0.25819 0.29347 0.30526 Eigenvalues --- 0.31043 0.31766 0.33259 0.33682 0.39292 Eigenvalues --- 0.40085 0.40218 0.40257 0.40778 0.42254 Eigenvalues --- 0.43519 0.45593 0.51596 0.54277 0.56329 Eigenvalues --- 0.65930 0.83672 1.30649 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44265 0.39587 0.29674 0.27719 0.25462 R27 D69 D57 D5 R30 1 0.23092 0.13376 -0.12518 0.11104 -0.10879 RFO step: Lambda0=7.060672498D-04 Lambda=-4.02014627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02775511 RMS(Int)= 0.00057046 Iteration 2 RMS(Cart)= 0.00062112 RMS(Int)= 0.00025923 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00025923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62641 0.00043 0.00000 0.00409 0.00424 2.63065 R2 2.26878 -0.01719 0.00000 -0.00489 -0.00489 2.26389 R3 2.85859 -0.00344 0.00000 -0.00991 -0.00970 2.84889 R4 2.64336 -0.00072 0.00000 -0.00527 -0.00537 2.63799 R5 2.26591 -0.01241 0.00000 -0.00096 -0.00114 2.26477 R6 4.81072 -0.00518 0.00000 -0.03950 -0.03925 4.77147 R7 2.84268 -0.00314 0.00000 0.00080 0.00060 2.84328 R8 5.52305 -0.00325 0.00000 -0.02219 -0.02213 5.50092 R9 2.02797 -0.00026 0.00000 0.00113 0.00137 2.02935 R10 2.03868 0.00197 0.00000 0.00196 0.00196 2.04064 R11 2.90636 -0.00085 0.00000 -0.00030 -0.00036 2.90599 R12 2.03492 0.00192 0.00000 0.00176 0.00176 2.03668 R13 2.03992 0.00169 0.00000 0.00267 0.00267 2.04259 R14 2.91672 0.00105 0.00000 -0.01250 -0.01250 2.90422 R15 5.33478 -0.00151 0.00000 0.01156 0.01135 5.34613 R16 2.02703 0.00051 0.00000 0.00011 0.00011 2.02714 R17 2.60512 0.00804 0.00000 0.01052 0.01068 2.61581 R18 2.60668 0.01335 0.00000 -0.00905 -0.00873 2.59795 R19 2.02638 0.00033 0.00000 0.00048 0.00048 2.02685 R20 2.59077 0.01193 0.00000 0.00248 0.00232 2.59308 R21 2.03591 0.00268 0.00000 -0.00077 -0.00079 2.03512 R22 4.34551 -0.01246 0.00000 0.07567 0.07550 4.42102 R23 5.21734 -0.01306 0.00000 0.03534 0.03534 5.25267 R24 5.28542 -0.00721 0.00000 0.06290 0.06310 5.34852 R25 2.03497 0.00234 0.00000 0.00123 0.00115 2.03612 R26 4.67946 -0.00708 0.00000 -0.11120 -0.11140 4.56807 R27 5.63267 -0.00882 0.00000 -0.15307 -0.15308 5.47959 R28 5.62708 -0.00658 0.00000 -0.12564 -0.12559 5.50149 R29 2.03337 0.00455 0.00000 -0.00218 -0.00222 2.03116 R30 2.61634 0.01047 0.00000 -0.00907 -0.00928 2.60706 R31 2.02732 0.00216 0.00000 -0.00056 -0.00059 2.02673 A1 2.13999 0.00071 0.00000 -0.00304 -0.00311 2.13688 A2 1.90383 -0.01002 0.00000 -0.01051 -0.01038 1.89345 A3 2.23923 0.00931 0.00000 0.01352 0.01346 2.25269 A4 2.12907 0.00082 0.00000 0.00296 0.00290 2.13196 A5 1.54729 -0.00682 0.00000 -0.02749 -0.02759 1.51970 A6 1.90565 -0.01024 0.00000 -0.01148 -0.01153 1.89412 A7 2.24842 0.00942 0.00000 0.00853 0.00864 2.25706 A8 1.86566 0.01533 0.00000 0.01482 0.01453 1.88019 A9 1.88340 -0.00020 0.00000 -0.00695 -0.00701 1.87639 A10 1.92755 0.00271 0.00000 0.00930 0.00964 1.93720 A11 1.91370 -0.00387 0.00000 -0.01348 -0.01348 1.90022 A12 1.90292 -0.00108 0.00000 -0.00437 -0.00441 1.89852 A13 1.96284 -0.00316 0.00000 -0.00556 -0.00558 1.95726 A14 1.83499 0.00302 0.00000 -0.00275 -0.00277 1.83221 A15 2.12643 -0.00491 0.00000 -0.03890 -0.03913 2.08730 A16 2.29012 -0.00360 0.00000 -0.04030 -0.04027 2.24984 A17 0.87723 -0.00030 0.00000 0.00302 0.00296 0.88018 A18 1.57182 -0.00413 0.00000 -0.03723 -0.03720 1.53462 A19 2.09713 0.00014 0.00000 0.00071 0.00064 2.09777 A20 2.11270 -0.00107 0.00000 0.00066 0.00059 2.11329 A21 2.07305 0.00094 0.00000 -0.00179 -0.00180 2.07125 A22 2.10351 0.00065 0.00000 -0.00356 -0.00335 2.10016 A23 2.06567 0.00039 0.00000 0.00791 0.00745 2.07312 A24 2.11224 -0.00097 0.00000 -0.00487 -0.00467 2.10757 A25 1.92649 0.01283 0.00000 0.03335 0.03216 1.95865 A26 2.02839 -0.00187 0.00000 -0.00002 -0.00139 2.02700 A27 1.78251 -0.01016 0.00000 -0.02617 -0.02583 1.75667 A28 2.14727 -0.00830 0.00000 -0.02587 -0.02571 2.12156 A29 1.97928 0.00265 0.00000 0.03070 0.03012 2.00940 A30 1.87651 -0.00814 0.00000 -0.04827 -0.04777 1.82874 A31 1.80440 -0.00971 0.00000 -0.04948 -0.04918 1.75521 A32 1.54540 0.00088 0.00000 0.00185 0.00231 1.54772 A33 2.02761 0.00153 0.00000 0.00856 0.00854 2.03616 A34 2.04275 -0.00263 0.00000 -0.00810 -0.00792 2.03483 A35 1.65363 -0.00115 0.00000 0.01545 0.01536 1.66898 A36 1.99765 0.00023 0.00000 0.02910 0.02924 2.02689 A37 1.98423 0.00771 0.00000 0.01339 0.01310 1.99733 A38 1.82946 -0.00815 0.00000 -0.02228 -0.02227 1.80719 A39 1.70791 -0.00879 0.00000 -0.03196 -0.03216 1.67575 A40 1.63452 -0.00009 0.00000 -0.01837 -0.01818 1.61634 A41 1.81578 -0.00520 0.00000 -0.01326 -0.01300 1.80278 A42 1.72689 -0.00708 0.00000 -0.01636 -0.01628 1.71061 A43 1.96444 0.00164 0.00000 0.01930 0.01885 1.98329 A44 1.85131 0.00249 0.00000 0.00683 0.00648 1.85779 A45 1.90258 0.00334 0.00000 -0.01336 -0.01359 1.88900 A46 1.51289 -0.00220 0.00000 -0.01123 -0.01087 1.50201 A47 2.27228 0.00453 0.00000 -0.01582 -0.01610 2.25617 A48 2.09855 -0.00058 0.00000 0.01452 0.01418 2.11273 A49 1.81936 -0.00248 0.00000 -0.01929 -0.01938 1.79998 A50 1.68212 -0.00543 0.00000 -0.03005 -0.03022 1.65190 A51 1.86337 0.00307 0.00000 0.00509 0.00532 1.86868 A52 1.94415 -0.00005 0.00000 0.01289 0.01251 1.95666 A53 0.83039 0.00120 0.00000 0.00807 0.00799 0.83838 A54 0.94618 0.00030 0.00000 0.00907 0.00907 0.95525 A55 1.58373 -0.00090 0.00000 0.00747 0.00730 1.59103 A56 2.52221 0.00041 0.00000 -0.01447 -0.01431 2.50790 A57 1.78972 0.00100 0.00000 0.02275 0.02259 1.81232 A58 2.14249 0.00196 0.00000 0.03278 0.03274 2.17524 A59 1.63895 -0.00118 0.00000 -0.03193 -0.03167 1.60729 A60 2.13953 0.00004 0.00000 0.00383 0.00374 2.14327 D1 -2.86985 -0.00143 0.00000 -0.01564 -0.01558 -2.88543 D2 0.25597 -0.00162 0.00000 -0.01735 -0.01730 0.23867 D3 -2.21760 0.00005 0.00000 0.02374 0.02387 -2.19373 D4 -2.59389 0.00007 0.00000 0.03026 0.03038 -2.56352 D5 2.11658 0.00516 0.00000 0.04631 0.04647 2.16305 D6 -0.21176 0.00255 0.00000 0.00585 0.00570 -0.20606 D7 0.90707 -0.00026 0.00000 0.02170 0.02178 0.92884 D8 0.53077 -0.00025 0.00000 0.02822 0.02828 0.55906 D9 -1.04194 0.00485 0.00000 0.04426 0.04438 -0.99756 D10 2.91290 0.00224 0.00000 0.00380 0.00361 2.91651 D11 2.92596 0.00212 0.00000 0.02442 0.02434 2.95030 D12 1.24919 0.00174 0.00000 0.03286 0.03293 1.28213 D13 -0.20614 0.00171 0.00000 0.02324 0.02315 -0.18299 D14 -2.04587 0.00357 0.00000 -0.01531 -0.01450 -2.06037 D15 1.95974 -0.00100 0.00000 -0.00192 -0.00203 1.95770 D16 2.29039 -0.00145 0.00000 0.00304 0.00309 2.29348 D17 0.07326 -0.00224 0.00000 -0.02124 -0.02111 0.05215 D18 -2.30434 -0.00495 0.00000 -0.04184 -0.04198 -2.34632 D19 -1.17152 -0.00137 0.00000 -0.00315 -0.00328 -1.17480 D20 -0.84087 -0.00182 0.00000 0.00181 0.00184 -0.83903 D21 -3.05800 -0.00261 0.00000 -0.02247 -0.02235 -3.08035 D22 0.84759 -0.00532 0.00000 -0.04307 -0.04323 0.80436 D23 -2.66171 0.00496 0.00000 0.03372 0.03349 -2.62822 D24 -2.17671 -0.00053 0.00000 0.02152 0.02180 -2.15490 D25 -2.73354 0.00182 0.00000 0.02070 0.02068 -2.71286 D26 -0.57014 0.00171 0.00000 0.01848 0.01839 -0.55176 D27 -0.08514 -0.00378 0.00000 0.00628 0.00670 -0.07844 D28 -0.64198 -0.00143 0.00000 0.00546 0.00558 -0.63640 D29 2.65829 -0.00669 0.00000 0.00396 0.00385 2.66214 D30 -1.20078 0.00530 0.00000 0.02796 0.02781 -1.17297 D31 0.75458 0.00287 0.00000 0.01876 0.01863 0.77321 D32 0.68594 0.00364 0.00000 0.01890 0.01893 0.70487 D33 -1.55168 -0.00769 0.00000 -0.00728 -0.00729 -1.55897 D34 0.87243 0.00430 0.00000 0.01671 0.01667 0.88910 D35 2.82779 0.00187 0.00000 0.00752 0.00749 2.83528 D36 2.75915 0.00264 0.00000 0.00765 0.00779 2.76694 D37 3.14111 0.00860 0.00000 0.04685 0.04709 -3.09498 D38 0.85576 -0.00600 0.00000 -0.02998 -0.02999 0.82577 D39 -1.15074 -0.00064 0.00000 -0.00793 -0.00816 -1.15890 D40 -1.00551 0.00020 0.00000 -0.01421 -0.01417 -1.01969 D41 1.07268 0.00973 0.00000 0.05679 0.05701 1.12969 D42 -1.21267 -0.00487 0.00000 -0.02004 -0.02008 -1.23274 D43 3.06402 0.00049 0.00000 0.00200 0.00176 3.06578 D44 -3.07394 0.00133 0.00000 -0.00427 -0.00425 -3.07819 D45 -2.10660 0.00032 0.00000 0.02356 0.02352 -2.08307 D46 -1.67511 0.00176 0.00000 0.03383 0.03397 -1.64114 D47 2.31948 -0.00161 0.00000 0.00134 0.00143 2.32091 D48 -1.15244 -0.00365 0.00000 -0.00873 -0.00872 -1.16116 D49 0.49164 0.00055 0.00000 0.00296 0.00299 0.49463 D50 0.92313 0.00199 0.00000 0.01323 0.01344 0.93657 D51 -1.36547 -0.00138 0.00000 -0.01926 -0.01910 -1.38457 D52 1.44579 -0.00342 0.00000 -0.02933 -0.02925 1.41654 D53 0.05432 -0.00119 0.00000 0.00595 0.00595 0.06027 D54 -3.02414 -0.00239 0.00000 0.01559 0.01560 -3.00854 D55 -3.11359 -0.00108 0.00000 -0.01202 -0.01205 -3.12564 D56 0.09113 -0.00228 0.00000 -0.00238 -0.00240 0.08874 D57 -2.36999 -0.01197 0.00000 -0.05459 -0.05523 -2.42522 D58 -0.05913 -0.00036 0.00000 0.00384 0.00461 -0.05452 D59 1.98235 -0.00202 0.00000 -0.01503 -0.01486 1.96749 D60 1.58628 -0.00305 0.00000 -0.00812 -0.00840 1.57789 D61 0.79816 -0.01210 0.00000 -0.03645 -0.03707 0.76110 D62 3.10902 -0.00049 0.00000 0.02197 0.02278 3.13180 D63 -1.13268 -0.00215 0.00000 0.00311 0.00330 -1.12937 D64 -1.52875 -0.00318 0.00000 0.01001 0.00977 -1.51898 D65 -0.80414 0.00999 0.00000 0.03274 0.03293 -0.77120 D66 3.03129 0.00249 0.00000 0.01819 0.01796 3.04925 D67 0.99402 0.00461 0.00000 0.04165 0.04156 1.03558 D68 1.32939 0.00512 0.00000 0.05066 0.05075 1.38014 D69 2.40091 0.00872 0.00000 0.04238 0.04258 2.44349 D70 -0.04684 0.00123 0.00000 0.02783 0.02760 -0.01924 D71 -2.08411 0.00335 0.00000 0.05128 0.05120 -2.03291 D72 -1.74875 0.00385 0.00000 0.06030 0.06040 -1.68835 D73 0.75723 -0.00058 0.00000 0.00026 -0.00002 0.75720 D74 -1.21199 -0.00231 0.00000 0.00440 0.00422 -1.20777 D75 2.78512 0.00593 0.00000 0.00661 0.00697 2.79209 D76 0.81591 0.00420 0.00000 0.01075 0.01121 0.82712 D77 -0.89299 -0.00501 0.00000 -0.01816 -0.01780 -0.91079 D78 -0.33686 -0.00039 0.00000 -0.00263 -0.00250 -0.33936 D79 1.04748 -0.00215 0.00000 -0.01098 -0.01077 1.03671 D80 -2.96422 -0.00428 0.00000 -0.02727 -0.02664 -2.99087 D81 -2.40810 0.00034 0.00000 -0.01174 -0.01134 -2.41944 D82 -1.02376 -0.00143 0.00000 -0.02010 -0.01961 -1.04337 D83 0.07957 0.00055 0.00000 0.00999 0.01005 0.08962 D84 -1.01607 0.00262 0.00000 0.02663 0.02659 -0.98948 D85 -1.82777 0.00183 0.00000 0.02041 0.02047 -1.80730 D86 -1.82939 0.00416 0.00000 0.02742 0.02771 -1.80168 D87 2.35090 0.00385 0.00000 0.03857 0.03867 2.38957 D88 2.02532 -0.00273 0.00000 -0.00787 -0.00775 2.01756 D89 0.92967 -0.00066 0.00000 0.00877 0.00878 0.93845 D90 0.11797 -0.00145 0.00000 0.00255 0.00266 0.12064 D91 0.11636 0.00089 0.00000 0.00956 0.00990 0.12626 D92 -1.98654 0.00058 0.00000 0.02071 0.02086 -1.96567 D93 2.12295 -0.00400 0.00000 -0.01921 -0.01916 2.10379 D94 1.02731 -0.00193 0.00000 -0.00257 -0.00262 1.02469 D95 0.21561 -0.00272 0.00000 -0.00878 -0.00874 0.20687 D96 0.21399 -0.00038 0.00000 -0.00178 -0.00150 0.21249 D97 -1.88890 -0.00069 0.00000 0.00937 0.00946 -1.87944 D98 -2.17273 -0.00375 0.00000 -0.03663 -0.03673 -2.20946 D99 3.01481 -0.00168 0.00000 -0.02000 -0.02020 2.99461 D100 2.20311 -0.00247 0.00000 -0.02621 -0.02632 2.17680 D101 2.20150 -0.00014 0.00000 -0.01920 -0.01908 2.18242 D102 0.09860 -0.00045 0.00000 -0.00805 -0.00812 0.09049 Item Value Threshold Converged? Maximum Force 0.017194 0.000450 NO RMS Force 0.004951 0.000300 NO Maximum Displacement 0.152511 0.001800 NO RMS Displacement 0.027686 0.001200 NO Predicted change in Energy=-1.209854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.814807 -0.323723 2.632705 2 6 0 1.869333 1.787105 3.414651 3 8 0 1.195703 0.920509 2.552131 4 8 0 1.677460 2.970095 3.408173 5 8 0 1.624168 -1.189628 1.827056 6 6 0 4.714515 1.433359 2.005215 7 6 0 4.826378 -0.099764 1.676273 8 1 0 3.745697 1.802388 1.725153 9 1 0 5.447462 1.966872 1.418488 10 1 0 4.073246 -0.398800 0.965677 11 1 0 5.801541 -0.278445 1.245627 12 6 0 5.713053 -0.539286 3.883236 13 1 0 6.288212 -1.246397 4.448835 14 6 0 5.849694 0.817617 4.120352 15 1 0 6.570103 1.173448 4.830838 16 6 0 4.792292 -0.956691 2.951579 17 1 0 4.740055 -2.022438 2.805803 18 6 0 4.990722 1.687093 3.496561 19 1 0 5.100374 2.715554 3.798519 20 6 0 2.719990 -0.330089 3.838258 21 1 0 2.510643 -1.125591 4.530092 22 6 0 2.811085 0.978640 4.265127 23 1 0 2.760858 1.257164 5.299612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.251668 0.000000 3 O 1.392083 1.395962 0.000000 4 O 3.386657 1.198467 2.272818 0.000000 5 O 1.198001 3.382530 2.272002 4.450401 0.000000 6 C 3.448099 3.194794 3.597801 3.681515 4.057345 7 C 3.167725 3.914889 3.871678 4.726436 3.385955 8 H 3.012032 2.524952 2.822070 2.910963 3.669255 9 H 4.462883 4.101218 4.522994 4.379294 4.974736 10 H 2.808054 3.953846 3.540857 4.801566 2.713921 11 H 4.221383 4.943017 4.935401 5.677821 4.314946 12 C 4.099588 4.517284 4.930446 5.369120 4.622749 13 H 4.915385 5.458769 5.850352 6.334099 5.350725 14 C 4.449277 4.157066 4.912183 4.748463 5.209925 15 H 5.448499 4.947666 5.843001 5.402765 6.250529 16 C 3.060677 4.035659 4.076628 5.032922 3.369840 17 H 3.387133 4.808780 4.613861 5.887930 3.370500 18 C 3.856950 3.124065 3.985194 3.554098 4.732490 19 H 4.625070 3.383637 4.474610 3.454490 5.587587 20 C 1.507566 2.320683 2.354054 3.487557 2.446338 21 H 2.174226 3.184224 3.134952 4.327533 2.845407 22 C 2.313768 1.504600 2.355248 2.446501 3.471938 23 H 3.241390 2.151449 3.179890 2.772260 4.397443 6 7 8 9 10 6 C 0.000000 7 C 1.571999 0.000000 8 H 1.073883 2.188251 0.000000 9 H 1.079859 2.173288 1.736980 0.000000 10 H 2.201970 1.077765 2.351451 2.773069 0.000000 11 H 2.165380 1.080891 2.964170 2.279627 1.754953 12 C 2.900925 2.418689 3.743160 3.525102 3.349755 13 H 3.953339 3.337487 4.814345 4.496104 4.213892 14 C 2.478219 2.803976 3.336698 2.963552 3.819347 15 H 3.390413 3.822685 4.244774 3.678855 4.862687 16 C 2.571768 1.536844 3.195622 3.365536 2.184509 17 H 3.547411 2.231583 4.097053 4.282483 2.543010 18 C 1.537786 2.556035 2.168241 2.145991 3.405597 19 H 2.238046 3.536243 2.639672 2.519035 4.333496 20 C 3.232325 3.027226 3.172499 4.309340 3.176121 21 H 4.216667 3.815656 4.238644 5.279234 3.959168 22 C 2.989485 3.453481 2.829052 4.003803 3.791671 23 H 3.834172 4.385911 3.747524 4.773326 4.821574 11 12 13 14 15 11 H 0.000000 12 C 2.651952 0.000000 13 H 3.381467 1.072714 0.000000 14 C 3.076965 1.384225 2.135498 0.000000 15 H 3.943655 2.136805 2.465976 1.072564 0.000000 16 C 2.094964 1.374777 2.136230 2.373246 3.351077 17 H 2.569516 2.075411 2.387171 3.320430 4.202800 18 C 3.096364 2.372349 3.345993 1.372201 2.130392 19 H 3.996613 3.313085 4.186995 2.065725 2.367251 20 C 4.027450 3.000702 3.734251 3.345422 4.250788 21 H 4.726031 3.319278 3.780374 3.884998 4.674959 22 C 4.431757 3.297175 4.132185 3.046315 3.806336 23 H 5.295152 3.734810 4.408385 3.335381 3.838893 16 17 18 19 20 16 C 0.000000 17 H 1.076939 0.000000 18 C 2.706653 3.781614 0.000000 19 H 3.781217 4.854265 1.077467 0.000000 20 C 2.339501 2.830313 3.056468 3.865714 0.000000 21 H 2.779596 2.957666 3.889752 4.690022 1.074841 22 C 3.065306 3.854481 2.417316 2.911261 1.379597 23 H 3.813284 4.570787 2.899676 3.139031 2.157915 21 22 23 21 H 0.000000 22 C 2.142023 0.000000 23 H 2.516404 1.072500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452848 1.207764 -0.175498 2 6 0 -1.747500 -1.024329 -0.144763 3 8 0 -2.310801 0.193463 0.240440 4 8 0 -2.169664 -2.074956 0.248028 5 8 0 -1.539748 2.330614 0.232990 6 6 0 0.973140 -0.602376 1.475972 7 6 0 1.356445 0.906340 1.256805 8 1 0 -0.070725 -0.688519 1.712934 9 1 0 1.530212 -0.981183 2.319934 10 1 0 0.616772 1.560062 1.689367 11 1 0 2.305004 1.083844 1.743686 12 6 0 2.507068 0.347026 -0.795826 13 1 0 3.259286 0.694854 -1.476928 14 6 0 2.392980 -1.003637 -0.515162 15 1 0 3.089454 -1.704321 -0.932728 16 6 0 1.607378 1.217220 -0.227203 17 1 0 1.754384 2.254574 -0.476364 18 6 0 1.326359 -1.435271 0.232466 19 1 0 1.256798 -2.505746 0.333356 20 6 0 -0.459844 0.624861 -1.148598 21 1 0 -0.444522 1.124773 -2.099985 22 6 0 -0.591815 -0.745990 -1.067119 23 1 0 -0.603139 -1.380961 -1.931376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412373 0.7825361 0.6155289 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.1777600413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.557296649 A.U. after 15 cycles Convg = 0.3669D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004675035 -0.022084123 -0.015233850 2 6 0.009374288 0.026878279 0.000225077 3 8 0.018220604 -0.000546588 -0.000577112 4 8 -0.003044636 -0.015729570 0.001427411 5 8 -0.003208394 0.009514544 0.009762913 6 6 -0.014856774 -0.014787399 0.008773301 7 6 -0.011809977 0.007771279 0.005001349 8 1 -0.002938780 0.003674577 -0.002589745 9 1 0.002044138 0.002596007 0.002229810 10 1 -0.001529066 -0.000702959 -0.000014578 11 1 -0.000606013 -0.002040758 -0.003574151 12 6 0.000437688 0.000211392 0.008927071 13 1 -0.005259542 -0.000579261 0.005252390 14 6 0.000063874 -0.005901574 0.007096821 15 1 -0.006985201 -0.000577596 0.007682720 16 6 0.003862088 -0.007717753 -0.009989503 17 1 -0.011382616 0.002000125 -0.001720986 18 6 0.008230007 0.016292286 -0.009744040 19 1 -0.011879708 0.000743857 -0.003000577 20 6 -0.002925145 0.000899233 -0.000433229 21 1 0.018815032 -0.005702267 -0.005516325 22 6 -0.007869342 0.003978217 -0.002380526 23 1 0.018572439 0.001810052 -0.001604243 ------------------------------------------------------------------- Cartesian Forces: Max 0.026878279 RMS 0.008701804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012931987 RMS 0.004103971 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04121 -0.00093 0.00095 0.00330 0.00472 Eigenvalues --- 0.00606 0.00698 0.00780 0.01417 0.01480 Eigenvalues --- 0.01639 0.01786 0.01827 0.02289 0.02372 Eigenvalues --- 0.02712 0.03164 0.03271 0.03463 0.03728 Eigenvalues --- 0.04394 0.04979 0.05175 0.05573 0.06470 Eigenvalues --- 0.06786 0.07550 0.08279 0.08696 0.09636 Eigenvalues --- 0.11933 0.14235 0.14500 0.14861 0.17069 Eigenvalues --- 0.17798 0.19101 0.20138 0.20826 0.21926 Eigenvalues --- 0.23081 0.24991 0.25784 0.29314 0.30487 Eigenvalues --- 0.31007 0.31751 0.33223 0.33644 0.39279 Eigenvalues --- 0.40083 0.40214 0.40254 0.40778 0.42234 Eigenvalues --- 0.43481 0.45507 0.51554 0.54266 0.56289 Eigenvalues --- 0.65925 0.83267 1.30438 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44124 0.39848 0.29647 0.27715 0.25487 R27 D69 D57 D5 R30 1 0.23221 0.13379 -0.12696 0.11143 -0.10838 RFO step: Lambda0=3.695605632D-04 Lambda=-3.37354686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.03008340 RMS(Int)= 0.00060392 Iteration 2 RMS(Cart)= 0.00068229 RMS(Int)= 0.00026099 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00026099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63065 0.00055 0.00000 0.00326 0.00337 2.63403 R2 2.26389 -0.01293 0.00000 -0.00583 -0.00583 2.25807 R3 2.84889 -0.00265 0.00000 -0.00988 -0.00973 2.83916 R4 2.63799 -0.00030 0.00000 -0.00451 -0.00459 2.63339 R5 2.26477 -0.01185 0.00000 -0.00887 -0.00902 2.25575 R6 4.77147 -0.00430 0.00000 -0.05702 -0.05682 4.71465 R7 2.84328 -0.00302 0.00000 -0.00551 -0.00560 2.83768 R8 5.50092 -0.00376 0.00000 -0.07545 -0.07541 5.42551 R9 2.02935 -0.00012 0.00000 0.00142 0.00162 2.03097 R10 2.04064 0.00146 0.00000 0.00184 0.00184 2.04248 R11 2.90599 -0.00124 0.00000 -0.00519 -0.00529 2.90071 R12 2.03668 0.00127 0.00000 0.00128 0.00128 2.03796 R13 2.04259 0.00121 0.00000 0.00261 0.00261 2.04520 R14 2.90422 0.00132 0.00000 -0.01121 -0.01121 2.89300 R15 5.34613 -0.00140 0.00000 0.00811 0.00793 5.35407 R16 2.02714 0.00033 0.00000 0.00008 0.00008 2.02722 R17 2.61581 0.00616 0.00000 0.00967 0.00983 2.62564 R18 2.59795 0.01053 0.00000 -0.00705 -0.00676 2.59119 R19 2.02685 0.00021 0.00000 0.00037 0.00037 2.02723 R20 2.59308 0.00832 0.00000 0.00049 0.00036 2.59344 R21 2.03512 0.00188 0.00000 -0.00071 -0.00068 2.03444 R22 4.42102 -0.01005 0.00000 0.06219 0.06202 4.48304 R23 5.25267 -0.01158 0.00000 0.01499 0.01497 5.26765 R24 5.34852 -0.00625 0.00000 0.04864 0.04879 5.39731 R25 2.03612 0.00166 0.00000 -0.00017 -0.00027 2.03584 R26 4.56807 -0.00602 0.00000 -0.10382 -0.10399 4.46408 R27 5.47959 -0.00800 0.00000 -0.14884 -0.14883 5.33076 R28 5.50149 -0.00611 0.00000 -0.12513 -0.12506 5.37643 R29 2.03116 0.00322 0.00000 -0.00299 -0.00301 2.02814 R30 2.60706 0.00844 0.00000 -0.00574 -0.00593 2.60113 R31 2.02673 0.00137 0.00000 -0.00109 -0.00114 2.02559 A1 2.13688 0.00042 0.00000 -0.00354 -0.00358 2.13330 A2 1.89345 -0.00754 0.00000 -0.00906 -0.00900 1.88446 A3 2.25269 0.00712 0.00000 0.01259 0.01256 2.26525 A4 2.13196 0.00070 0.00000 0.00140 0.00128 2.13325 A5 1.51970 -0.00563 0.00000 -0.01592 -0.01600 1.50371 A6 1.89412 -0.00761 0.00000 -0.00933 -0.00938 1.88474 A7 2.25706 0.00691 0.00000 0.00792 0.00808 2.26515 A8 1.88019 0.01156 0.00000 0.01319 0.01292 1.89311 A9 1.87639 -0.00009 0.00000 -0.00565 -0.00565 1.87074 A10 1.93720 0.00212 0.00000 0.01037 0.01063 1.94783 A11 1.90022 -0.00315 0.00000 -0.01339 -0.01337 1.88685 A12 1.89852 -0.00114 0.00000 -0.00611 -0.00613 1.89238 A13 1.95726 -0.00246 0.00000 -0.00489 -0.00490 1.95236 A14 1.83221 0.00260 0.00000 -0.00141 -0.00143 1.83079 A15 2.08730 -0.00412 0.00000 -0.03783 -0.03802 2.04928 A16 2.24984 -0.00327 0.00000 -0.03525 -0.03525 2.21459 A17 0.88018 -0.00072 0.00000 0.00542 0.00532 0.88551 A18 1.53462 -0.00335 0.00000 -0.03553 -0.03548 1.49914 A19 2.09777 -0.00017 0.00000 -0.00072 -0.00070 2.09707 A20 2.11329 -0.00104 0.00000 -0.00043 -0.00040 2.11289 A21 2.07125 0.00120 0.00000 0.00050 0.00034 2.07159 A22 2.10016 0.00058 0.00000 -0.00265 -0.00240 2.09776 A23 2.07312 0.00016 0.00000 0.00565 0.00508 2.07820 A24 2.10757 -0.00070 0.00000 -0.00376 -0.00351 2.10407 A25 1.95865 0.01043 0.00000 0.03302 0.03185 1.99050 A26 2.02700 -0.00197 0.00000 -0.00039 -0.00168 2.02532 A27 1.75667 -0.00748 0.00000 -0.01973 -0.01927 1.73741 A28 2.12156 -0.00609 0.00000 -0.01713 -0.01693 2.10463 A29 2.00940 0.00189 0.00000 0.02628 0.02555 2.03496 A30 1.82874 -0.00731 0.00000 -0.05269 -0.05224 1.77650 A31 1.75521 -0.00847 0.00000 -0.05792 -0.05754 1.69767 A32 1.54772 0.00042 0.00000 0.00044 0.00093 1.54864 A33 2.03616 0.00133 0.00000 0.01176 0.01170 2.04786 A34 2.03483 -0.00207 0.00000 -0.00759 -0.00759 2.02724 A35 1.66898 -0.00080 0.00000 0.01373 0.01370 1.68269 A36 2.02689 0.00037 0.00000 0.02732 0.02751 2.05440 A37 1.99733 0.00638 0.00000 0.01655 0.01619 2.01351 A38 1.80719 -0.00704 0.00000 -0.02761 -0.02761 1.77958 A39 1.67575 -0.00759 0.00000 -0.03615 -0.03631 1.63945 A40 1.61634 -0.00022 0.00000 -0.02243 -0.02215 1.59419 A41 1.80278 -0.00432 0.00000 -0.01081 -0.01053 1.79224 A42 1.71061 -0.00548 0.00000 -0.01590 -0.01579 1.69482 A43 1.98329 0.00153 0.00000 0.01869 0.01807 2.00136 A44 1.85779 0.00175 0.00000 0.00600 0.00571 1.86350 A45 1.88900 0.00282 0.00000 -0.01360 -0.01385 1.87515 A46 1.50201 -0.00230 0.00000 -0.01541 -0.01499 1.48702 A47 2.25617 0.00368 0.00000 -0.01474 -0.01508 2.24109 A48 2.11273 -0.00021 0.00000 0.01604 0.01568 2.12841 A49 1.79998 -0.00210 0.00000 -0.02235 -0.02237 1.77760 A50 1.65190 -0.00450 0.00000 -0.03125 -0.03133 1.62057 A51 1.86868 0.00241 0.00000 0.00508 0.00529 1.87397 A52 1.95666 0.00013 0.00000 0.01603 0.01565 1.97231 A53 0.83838 0.00088 0.00000 0.00700 0.00691 0.84529 A54 0.95525 0.00016 0.00000 0.00773 0.00764 0.96289 A55 1.59103 -0.00085 0.00000 0.01209 0.01195 1.60298 A56 2.50790 0.00015 0.00000 -0.01925 -0.01903 2.48888 A57 1.81232 0.00067 0.00000 0.02267 0.02249 1.83481 A58 2.17524 0.00148 0.00000 0.03314 0.03310 2.20833 A59 1.60729 -0.00110 0.00000 -0.03407 -0.03372 1.57357 A60 2.14327 0.00018 0.00000 0.00354 0.00336 2.14663 D1 -2.88543 -0.00161 0.00000 -0.02231 -0.02222 -2.90765 D2 0.23867 -0.00180 0.00000 -0.02313 -0.02303 0.21564 D3 -2.19373 0.00028 0.00000 0.03513 0.03519 -2.15854 D4 -2.56352 0.00020 0.00000 0.04063 0.04073 -2.52279 D5 2.16305 0.00492 0.00000 0.06199 0.06210 2.22515 D6 -0.20606 0.00225 0.00000 0.01770 0.01750 -0.18856 D7 0.92884 -0.00004 0.00000 0.03400 0.03406 0.96291 D8 0.55906 -0.00012 0.00000 0.03950 0.03960 0.59866 D9 -0.99756 0.00460 0.00000 0.06086 0.06097 -0.93659 D10 2.91651 0.00193 0.00000 0.01657 0.01637 2.93289 D11 2.95030 0.00231 0.00000 0.01939 0.01930 2.96960 D12 1.28213 0.00209 0.00000 0.04080 0.04088 1.32301 D13 -0.18299 0.00184 0.00000 0.02076 0.02069 -0.16230 D14 -2.06037 0.00256 0.00000 -0.00727 -0.00660 -2.06697 D15 1.95770 -0.00115 0.00000 0.00690 0.00673 1.96443 D16 2.29348 -0.00147 0.00000 0.01318 0.01323 2.30670 D17 0.05215 -0.00189 0.00000 -0.01085 -0.01076 0.04139 D18 -2.34632 -0.00451 0.00000 -0.03493 -0.03519 -2.38151 D19 -1.17480 -0.00161 0.00000 0.00844 0.00831 -1.16649 D20 -0.83903 -0.00194 0.00000 0.01472 0.01481 -0.82422 D21 -3.08035 -0.00235 0.00000 -0.00930 -0.00918 -3.08953 D22 0.80436 -0.00498 0.00000 -0.03338 -0.03361 0.77075 D23 -2.62822 0.00389 0.00000 0.02679 0.02661 -2.60161 D24 -2.15490 -0.00067 0.00000 0.01986 0.02007 -2.13483 D25 -2.71286 0.00151 0.00000 0.01793 0.01792 -2.69494 D26 -0.55176 0.00122 0.00000 0.01301 0.01294 -0.53882 D27 -0.07844 -0.00334 0.00000 0.00608 0.00640 -0.07204 D28 -0.63640 -0.00116 0.00000 0.00415 0.00425 -0.63215 D29 2.66214 -0.00582 0.00000 -0.00266 -0.00276 2.65938 D30 -1.17297 0.00452 0.00000 0.03261 0.03246 -1.14051 D31 0.77321 0.00237 0.00000 0.01825 0.01815 0.79136 D32 0.70487 0.00309 0.00000 0.01682 0.01685 0.72172 D33 -1.55897 -0.00663 0.00000 -0.01170 -0.01172 -1.57069 D34 0.88910 0.00371 0.00000 0.02357 0.02351 0.91261 D35 2.83528 0.00156 0.00000 0.00921 0.00920 2.84448 D36 2.76694 0.00228 0.00000 0.00778 0.00790 2.77484 D37 -3.09498 0.00751 0.00000 0.05114 0.05138 -3.04360 D38 0.82577 -0.00489 0.00000 -0.02591 -0.02593 0.79984 D39 -1.15890 -0.00088 0.00000 -0.00706 -0.00727 -1.16617 D40 -1.01969 0.00022 0.00000 -0.01450 -0.01449 -1.03417 D41 1.12969 0.00859 0.00000 0.06184 0.06207 1.19176 D42 -1.23274 -0.00381 0.00000 -0.01521 -0.01524 -1.24798 D43 3.06578 0.00020 0.00000 0.00364 0.00341 3.06920 D44 -3.07819 0.00130 0.00000 -0.00380 -0.00380 -3.08199 D45 -2.08307 0.00030 0.00000 0.01984 0.01985 -2.06323 D46 -1.64114 0.00156 0.00000 0.03127 0.03148 -1.60965 D47 2.32091 -0.00118 0.00000 0.00195 0.00207 2.32298 D48 -1.16116 -0.00331 0.00000 -0.00815 -0.00809 -1.16925 D49 0.49463 0.00046 0.00000 0.00272 0.00277 0.49740 D50 0.93657 0.00172 0.00000 0.01416 0.01440 0.95097 D51 -1.38457 -0.00102 0.00000 -0.01516 -0.01501 -1.39958 D52 1.41654 -0.00315 0.00000 -0.02526 -0.02517 1.39137 D53 0.06027 -0.00097 0.00000 0.00301 0.00303 0.06330 D54 -3.00854 -0.00160 0.00000 0.01500 0.01505 -2.99349 D55 -3.12564 -0.00118 0.00000 -0.01335 -0.01337 -3.13901 D56 0.08874 -0.00181 0.00000 -0.00137 -0.00135 0.08739 D57 -2.42522 -0.01030 0.00000 -0.05848 -0.05912 -2.48434 D58 -0.05452 0.00011 0.00000 0.00514 0.00587 -0.04865 D59 1.96749 -0.00217 0.00000 -0.02203 -0.02181 1.94569 D60 1.57789 -0.00309 0.00000 -0.01659 -0.01684 1.56105 D61 0.76110 -0.01010 0.00000 -0.04196 -0.04256 0.71854 D62 3.13180 0.00030 0.00000 0.02166 0.02244 -3.12895 D63 -1.12937 -0.00198 0.00000 -0.00551 -0.00524 -1.13461 D64 -1.51898 -0.00290 0.00000 -0.00006 -0.00027 -1.51926 D65 -0.77120 0.00853 0.00000 0.03640 0.03663 -0.73457 D66 3.04925 0.00166 0.00000 0.01130 0.01097 3.06022 D67 1.03558 0.00403 0.00000 0.04105 0.04095 1.07652 D68 1.38014 0.00449 0.00000 0.05056 0.05070 1.43084 D69 2.44349 0.00784 0.00000 0.04839 0.04864 2.49213 D70 -0.01924 0.00098 0.00000 0.02329 0.02298 0.00374 D71 -2.03291 0.00335 0.00000 0.05304 0.05296 -1.97996 D72 -1.68835 0.00381 0.00000 0.06255 0.06271 -1.62564 D73 0.75720 -0.00146 0.00000 0.00760 0.00733 0.76453 D74 -1.20777 -0.00257 0.00000 0.01112 0.01092 -1.19685 D75 2.79209 0.00449 0.00000 0.01786 0.01807 2.81017 D76 0.82712 0.00338 0.00000 0.02138 0.02167 0.84879 D77 -0.91079 -0.00393 0.00000 -0.00993 -0.00954 -0.92033 D78 -0.33936 -0.00036 0.00000 -0.00269 -0.00257 -0.34194 D79 1.03671 -0.00183 0.00000 -0.00450 -0.00430 1.03241 D80 -2.99087 -0.00333 0.00000 -0.02009 -0.01939 -3.01025 D81 -2.41944 0.00024 0.00000 -0.01284 -0.01243 -2.43187 D82 -1.04337 -0.00123 0.00000 -0.01466 -0.01415 -1.05752 D83 0.08962 0.00041 0.00000 -0.00293 -0.00293 0.08670 D84 -0.98948 0.00210 0.00000 0.01734 0.01731 -0.97217 D85 -1.80730 0.00158 0.00000 0.01075 0.01071 -1.79659 D86 -1.80168 0.00360 0.00000 0.01627 0.01647 -1.78521 D87 2.38957 0.00354 0.00000 0.03114 0.03122 2.42079 D88 2.01756 -0.00248 0.00000 -0.01845 -0.01835 1.99921 D89 0.93845 -0.00078 0.00000 0.00183 0.00189 0.94034 D90 0.12064 -0.00130 0.00000 -0.00477 -0.00471 0.11592 D91 0.12626 0.00072 0.00000 0.00075 0.00105 0.12730 D92 -1.96567 0.00065 0.00000 0.01562 0.01580 -1.94988 D93 2.10379 -0.00322 0.00000 -0.03068 -0.03066 2.07313 D94 1.02469 -0.00153 0.00000 -0.01040 -0.01043 1.01426 D95 0.20687 -0.00205 0.00000 -0.01700 -0.01703 0.18984 D96 0.21249 -0.00003 0.00000 -0.01148 -0.01127 0.20122 D97 -1.87944 -0.00010 0.00000 0.00339 0.00348 -1.87596 D98 -2.20946 -0.00355 0.00000 -0.05224 -0.05238 -2.26184 D99 2.99461 -0.00186 0.00000 -0.03196 -0.03214 2.96247 D100 2.17680 -0.00238 0.00000 -0.03856 -0.03874 2.13805 D101 2.18242 -0.00036 0.00000 -0.03304 -0.03298 2.14943 D102 0.09049 -0.00042 0.00000 -0.01817 -0.01823 0.07225 Item Value Threshold Converged? Maximum Force 0.012932 0.000450 NO RMS Force 0.004104 0.000300 NO Maximum Displacement 0.164445 0.001800 NO RMS Displacement 0.030026 0.001200 NO Predicted change in Energy=-1.154097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826087 -0.332946 2.648487 2 6 0 1.917328 1.795745 3.407236 3 8 0 1.243642 0.929436 2.548407 4 8 0 1.735961 2.975484 3.392351 5 8 0 1.602915 -1.202102 1.859442 6 6 0 4.699927 1.430765 2.002739 7 6 0 4.816745 -0.095556 1.662422 8 1 0 3.737669 1.802473 1.701143 9 1 0 5.443501 1.970489 1.433531 10 1 0 4.050892 -0.399998 0.966848 11 1 0 5.782285 -0.264252 1.203526 12 6 0 5.696638 -0.543769 3.889428 13 1 0 6.247906 -1.247435 4.482525 14 6 0 5.804586 0.818141 4.142519 15 1 0 6.483082 1.175345 4.892763 16 6 0 4.821956 -0.966231 2.921622 17 1 0 4.756527 -2.028863 2.761774 18 6 0 4.962418 1.685850 3.493449 19 1 0 5.044067 2.717925 3.791407 20 6 0 2.731793 -0.331880 3.847218 21 1 0 2.558623 -1.132905 4.540205 22 6 0 2.843340 0.976620 4.259550 23 1 0 2.829500 1.266652 5.291369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261714 0.000000 3 O 1.393868 1.393531 0.000000 4 O 3.392221 1.193691 2.267362 0.000000 5 O 1.194918 3.388452 2.268745 4.451936 0.000000 6 C 3.433165 3.138261 3.534825 3.619707 4.067432 7 C 3.157961 3.876599 3.821341 4.681364 3.404698 8 H 3.018546 2.494883 2.774927 2.871058 3.689133 9 H 4.457311 4.044743 4.468283 4.311942 4.999684 10 H 2.789653 3.915211 3.485596 4.757715 2.726296 11 H 4.212378 4.902838 4.881892 5.626685 4.333234 12 C 4.070080 4.470908 4.878303 5.321578 4.616580 13 H 4.873651 5.401028 5.789840 6.275283 5.334657 14 C 4.402907 4.075184 4.832783 4.665896 5.191133 15 H 5.385102 4.841261 5.745277 5.294044 6.218466 16 C 3.074229 4.037474 4.066592 5.028127 3.397953 17 H 3.387690 4.806797 4.597545 5.879195 3.382751 18 C 3.824405 3.048292 3.910826 3.476118 4.721918 19 H 4.579245 3.282454 4.380294 3.342027 5.562430 20 C 1.502419 2.320286 2.343591 3.483854 2.445998 21 H 2.180629 3.204976 3.154312 4.344329 2.846868 22 C 2.311989 1.501634 2.342919 2.444132 3.470735 23 H 3.248135 2.159157 3.186299 2.778885 4.401974 6 7 8 9 10 6 C 0.000000 7 C 1.568157 0.000000 8 H 1.074741 2.183671 0.000000 9 H 1.080834 2.171118 1.734852 0.000000 10 H 2.201365 1.078443 2.342686 2.788613 0.000000 11 H 2.164098 1.082271 2.949479 2.271947 1.752759 12 C 2.907200 2.436116 3.759123 3.523776 3.357175 13 H 3.964636 3.365714 4.831079 4.505382 4.231431 14 C 2.484801 2.821622 3.346845 2.965957 3.826773 15 H 3.405455 3.850581 4.256410 3.698550 4.879556 16 C 2.569985 1.530911 3.214182 3.350381 2.176305 17 H 3.542367 2.224833 4.103919 4.269776 2.524457 18 C 1.534988 2.558767 2.173931 2.134414 3.400788 19 H 2.230370 3.535524 2.629436 2.505552 4.322728 20 C 3.222200 3.029226 3.189497 4.298855 3.168785 21 H 4.194797 3.802216 4.250514 5.254046 3.941180 22 C 2.957425 3.433506 2.833250 3.966737 3.767645 23 H 3.786888 4.355917 3.741871 4.712887 4.792808 11 12 13 14 15 11 H 0.000000 12 C 2.701765 0.000000 13 H 3.454749 1.072757 0.000000 14 C 3.132052 1.389427 2.139800 0.000000 15 H 4.021695 2.140217 2.468495 1.072762 0.000000 16 C 2.089703 1.371201 2.132799 2.374897 3.351281 17 H 2.567912 2.088281 2.407452 3.333215 4.217708 18 C 3.117504 2.380563 3.351853 1.372391 2.128642 19 H 4.016899 3.327778 4.201304 2.076258 2.379770 20 C 4.037225 2.972707 3.688484 3.294209 4.175771 21 H 4.720167 3.258486 3.691511 3.808019 4.566584 22 C 4.417742 3.254210 4.072740 2.967792 3.699753 23 H 5.270016 3.669270 4.319764 3.220583 3.676396 16 17 18 19 20 16 C 0.000000 17 H 1.076578 0.000000 18 C 2.716662 3.791680 0.000000 19 H 3.791947 4.865678 1.077323 0.000000 20 C 2.372322 2.856132 3.028544 3.827668 0.000000 21 H 2.787520 2.965862 3.849585 4.644031 1.073247 22 C 3.078903 3.864783 2.362289 2.845084 1.376457 23 H 3.817243 4.579596 2.820919 3.043089 2.156484 21 22 23 21 H 0.000000 22 C 2.147074 0.000000 23 H 2.528931 1.071895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442223 1.213762 -0.190992 2 6 0 -1.711922 -1.031347 -0.145159 3 8 0 -2.274477 0.183162 0.242694 4 8 0 -2.128472 -2.079492 0.245708 5 8 0 -1.558452 2.335601 0.203717 6 6 0 0.942222 -0.609470 1.475402 7 6 0 1.332434 0.897174 1.283378 8 1 0 -0.099315 -0.690603 1.727762 9 1 0 1.504475 -1.009620 2.307241 10 1 0 0.581882 1.550672 1.698891 11 1 0 2.264575 1.071641 1.804901 12 6 0 2.490363 0.352338 -0.789547 13 1 0 3.225752 0.693994 -1.491887 14 6 0 2.344269 -1.006174 -0.537339 15 1 0 3.004149 -1.714679 -0.999289 16 6 0 1.631939 1.231074 -0.180348 17 1 0 1.767795 2.274300 -0.408918 18 6 0 1.286888 -1.432691 0.226522 19 1 0 1.186017 -2.501250 0.319425 20 6 0 -0.446685 0.631574 -1.153917 21 1 0 -0.388439 1.137620 -2.098578 22 6 0 -0.563490 -0.737149 -1.066819 23 1 0 -0.538458 -1.380786 -1.923594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340424 0.7983013 0.6249641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.9434374229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.568757926 A.U. after 15 cycles Convg = 0.3585D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004323769 -0.014555674 -0.010072103 2 6 0.008826422 0.015261679 -0.000848186 3 8 0.014858204 -0.000199954 -0.003184357 4 8 -0.003493065 -0.006914480 0.001947035 5 8 -0.003153115 0.005154106 0.006376480 6 6 -0.012040136 -0.012310352 0.006383631 7 6 -0.009124959 0.005717194 0.004311948 8 1 -0.002526205 0.003745824 -0.001206249 9 1 0.001424653 0.001861038 0.001594492 10 1 -0.001270070 -0.000352052 0.000119736 11 1 -0.000868419 -0.001803403 -0.003056312 12 6 0.000140103 0.000955167 0.005979479 13 1 -0.005054775 -0.000423714 0.004528411 14 6 0.000086303 -0.004473087 0.004594377 15 1 -0.006694075 -0.000860344 0.006582580 16 6 0.004433696 -0.005900584 -0.007368355 17 1 -0.009511574 0.001972216 -0.000249716 18 6 0.007125815 0.012644055 -0.007173097 19 1 -0.010178159 -0.000037500 -0.002073209 20 6 -0.004573933 0.000810392 0.000089077 21 1 0.017535827 -0.005001852 -0.005628072 22 6 -0.007390968 0.002985186 0.000633931 23 1 0.017124661 0.001726138 -0.002281522 ------------------------------------------------------------------- Cartesian Forces: Max 0.017535827 RMS 0.006669804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009959324 RMS 0.003164473 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04121 -0.00013 0.00097 0.00338 0.00480 Eigenvalues --- 0.00597 0.00736 0.00761 0.01399 0.01482 Eigenvalues --- 0.01668 0.01783 0.01829 0.02288 0.02366 Eigenvalues --- 0.02712 0.03163 0.03246 0.03458 0.03730 Eigenvalues --- 0.04370 0.04958 0.05160 0.05547 0.06444 Eigenvalues --- 0.06731 0.07468 0.08263 0.08660 0.09575 Eigenvalues --- 0.11903 0.14201 0.14480 0.14837 0.17030 Eigenvalues --- 0.17766 0.19076 0.20117 0.20761 0.21904 Eigenvalues --- 0.23041 0.24954 0.25747 0.29267 0.30438 Eigenvalues --- 0.30959 0.31728 0.33172 0.33592 0.39259 Eigenvalues --- 0.40079 0.40208 0.40250 0.40777 0.42202 Eigenvalues --- 0.43446 0.45398 0.51493 0.54338 0.56239 Eigenvalues --- 0.65939 0.82650 1.30088 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44090 0.39807 0.29693 0.27408 0.25536 R27 D69 D57 D5 D98 1 0.22979 0.13523 -0.12998 0.11228 -0.10932 RFO step: Lambda0=1.244304013D-04 Lambda=-2.75470123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02698869 RMS(Int)= 0.00042738 Iteration 2 RMS(Cart)= 0.00056958 RMS(Int)= 0.00019121 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 0.00069 0.00000 -0.00434 -0.00438 2.62965 R2 2.25807 -0.00737 0.00000 0.00135 0.00135 2.25942 R3 2.83916 -0.00173 0.00000 0.00178 0.00174 2.84090 R4 2.63339 0.00049 0.00000 0.00480 0.00484 2.63823 R5 2.25575 -0.00461 0.00000 0.00308 0.00323 2.25898 R6 4.71465 -0.00424 0.00000 -0.01271 -0.01243 4.70222 R7 2.83768 -0.00195 0.00000 -0.00966 -0.00957 2.82811 R8 5.42551 -0.00240 0.00000 0.03491 0.03485 5.46036 R9 2.03097 0.00002 0.00000 -0.00014 -0.00017 2.03080 R10 2.04248 0.00107 0.00000 0.00157 0.00157 2.04405 R11 2.90071 -0.00082 0.00000 -0.00947 -0.00946 2.89125 R12 2.03796 0.00092 0.00000 0.00033 0.00033 2.03829 R13 2.04520 0.00080 0.00000 0.00139 0.00139 2.04659 R14 2.89300 0.00093 0.00000 -0.00399 -0.00399 2.88902 R15 5.35407 -0.00084 0.00000 -0.00517 -0.00524 5.34882 R16 2.02722 0.00018 0.00000 0.00017 0.00017 2.02739 R17 2.62564 0.00428 0.00000 0.00654 0.00663 2.63227 R18 2.59119 0.00756 0.00000 0.00064 0.00057 2.59177 R19 2.02723 0.00008 0.00000 -0.00012 -0.00012 2.02711 R20 2.59344 0.00576 0.00000 -0.00611 -0.00597 2.58747 R21 2.03444 0.00124 0.00000 0.00108 0.00097 2.03541 R22 4.48304 -0.00782 0.00000 -0.12069 -0.12077 4.36227 R23 5.26765 -0.00996 0.00000 -0.16547 -0.16532 5.10233 R24 5.39731 -0.00540 0.00000 -0.13499 -0.13488 5.26243 R25 2.03584 0.00115 0.00000 -0.00049 -0.00042 2.03542 R26 4.46408 -0.00494 0.00000 0.06888 0.06855 4.53263 R27 5.33076 -0.00710 0.00000 0.04321 0.04312 5.37388 R28 5.37643 -0.00529 0.00000 0.06195 0.06193 5.43836 R29 2.02814 0.00222 0.00000 -0.00055 -0.00074 2.02741 R30 2.60113 0.00616 0.00000 -0.00112 -0.00119 2.59993 R31 2.02559 0.00084 0.00000 -0.00126 -0.00119 2.02440 A1 2.13330 0.00039 0.00000 0.00212 0.00220 2.13550 A2 1.88446 -0.00521 0.00000 -0.00346 -0.00362 1.88084 A3 2.26525 0.00482 0.00000 0.00127 0.00135 2.26659 A4 2.13325 0.00056 0.00000 -0.00240 -0.00232 2.13093 A5 1.50371 -0.00440 0.00000 -0.03428 -0.03424 1.46946 A6 1.88474 -0.00526 0.00000 -0.00448 -0.00449 1.88025 A7 2.26515 0.00470 0.00000 0.00687 0.00680 2.27194 A8 1.89311 0.00796 0.00000 0.00785 0.00769 1.90080 A9 1.87074 -0.00021 0.00000 -0.00237 -0.00214 1.86860 A10 1.94783 0.00148 0.00000 -0.00056 -0.00060 1.94722 A11 1.88685 -0.00222 0.00000 -0.00417 -0.00431 1.88254 A12 1.89238 -0.00105 0.00000 -0.00350 -0.00351 1.88888 A13 1.95236 -0.00185 0.00000 -0.00349 -0.00349 1.94887 A14 1.83079 0.00220 0.00000 0.00188 0.00188 1.83267 A15 2.04928 -0.00317 0.00000 0.00804 0.00793 2.05721 A16 2.21459 -0.00218 0.00000 0.01375 0.01368 2.22827 A17 0.88551 0.00011 0.00000 -0.00250 -0.00249 0.88302 A18 1.49914 -0.00266 0.00000 0.00842 0.00833 1.50747 A19 2.09707 -0.00022 0.00000 -0.00131 -0.00115 2.09593 A20 2.11289 -0.00094 0.00000 -0.00138 -0.00123 2.11166 A21 2.07159 0.00113 0.00000 0.00200 0.00161 2.07320 A22 2.09776 0.00038 0.00000 0.00030 0.00033 2.09809 A23 2.07820 0.00018 0.00000 -0.00111 -0.00131 2.07690 A24 2.10407 -0.00055 0.00000 -0.00035 -0.00029 2.10377 A25 1.99050 0.00778 0.00000 0.01414 0.01394 2.00443 A26 2.02532 -0.00169 0.00000 -0.00428 -0.00432 2.02099 A27 1.73741 -0.00537 0.00000 0.00959 0.00957 1.74698 A28 2.10463 -0.00426 0.00000 0.02294 0.02318 2.12782 A29 2.03496 0.00136 0.00000 0.00539 0.00536 2.04032 A30 1.77650 -0.00594 0.00000 -0.01635 -0.01634 1.76016 A31 1.69767 -0.00684 0.00000 -0.02105 -0.02121 1.67646 A32 1.54864 0.00004 0.00000 -0.02572 -0.02571 1.52293 A33 2.04786 0.00125 0.00000 0.02158 0.02043 2.06829 A34 2.02724 -0.00157 0.00000 0.00029 -0.00039 2.02685 A35 1.68269 -0.00053 0.00000 -0.01815 -0.01808 1.66460 A36 2.05440 0.00046 0.00000 -0.01922 -0.01923 2.03517 A37 2.01351 0.00485 0.00000 0.01922 0.01877 2.03228 A38 1.77958 -0.00585 0.00000 -0.04465 -0.04417 1.73541 A39 1.63945 -0.00634 0.00000 -0.04836 -0.04802 1.59143 A40 1.59419 -0.00030 0.00000 0.00664 0.00693 1.60112 A41 1.79224 -0.00358 0.00000 -0.01567 -0.01579 1.77646 A42 1.69482 -0.00433 0.00000 -0.02046 -0.02063 1.67419 A43 2.00136 0.00144 0.00000 0.00810 0.00792 2.00928 A44 1.86350 0.00140 0.00000 0.00100 0.00112 1.86461 A45 1.87515 0.00223 0.00000 0.02917 0.02905 1.90419 A46 1.48702 -0.00224 0.00000 -0.03952 -0.03935 1.44767 A47 2.24109 0.00287 0.00000 0.04051 0.04064 2.28173 A48 2.12841 -0.00009 0.00000 0.00514 0.00506 2.13347 A49 1.77760 -0.00184 0.00000 -0.00584 -0.00581 1.77179 A50 1.62057 -0.00354 0.00000 -0.00690 -0.00704 1.61353 A51 1.87397 0.00160 0.00000 0.00515 0.00497 1.87895 A52 1.97231 0.00071 0.00000 0.01759 0.01746 1.98976 A53 0.84529 0.00065 0.00000 -0.00495 -0.00502 0.84027 A54 0.96289 0.00007 0.00000 -0.01083 -0.01101 0.95189 A55 1.60298 -0.00050 0.00000 -0.01567 -0.01581 1.58716 A56 2.48888 -0.00020 0.00000 -0.00748 -0.00763 2.48125 A57 1.83481 0.00047 0.00000 -0.02399 -0.02413 1.81068 A58 2.20833 0.00113 0.00000 -0.02864 -0.02877 2.17956 A59 1.57357 -0.00112 0.00000 -0.00252 -0.00229 1.57128 A60 2.14663 0.00015 0.00000 0.01062 0.01000 2.15663 D1 -2.90765 -0.00175 0.00000 -0.02327 -0.02322 -2.93087 D2 0.21564 -0.00193 0.00000 -0.02677 -0.02679 0.18885 D3 -2.15854 0.00038 0.00000 -0.00605 -0.00581 -2.16435 D4 -2.52279 0.00026 0.00000 -0.01569 -0.01572 -2.53850 D5 2.22515 0.00455 0.00000 0.03645 0.03657 2.26172 D6 -0.18856 0.00186 0.00000 0.02005 0.02008 -0.16848 D7 0.96291 0.00011 0.00000 -0.00990 -0.00974 0.95316 D8 0.59866 -0.00002 0.00000 -0.01954 -0.01965 0.57901 D9 -0.93659 0.00427 0.00000 0.03260 0.03264 -0.90395 D10 2.93289 0.00158 0.00000 0.01620 0.01615 2.94904 D11 2.96960 0.00208 0.00000 0.02252 0.02252 2.99213 D12 1.32301 0.00256 0.00000 0.01674 0.01670 1.33970 D13 -0.16230 0.00196 0.00000 0.02336 0.02333 -0.13897 D14 -2.06697 0.00236 0.00000 0.01322 0.01317 -2.05380 D15 1.96443 -0.00137 0.00000 -0.03857 -0.03857 1.92587 D16 2.30670 -0.00150 0.00000 -0.04433 -0.04436 2.26235 D17 0.04139 -0.00168 0.00000 -0.01149 -0.01132 0.03007 D18 -2.38151 -0.00418 0.00000 -0.04896 -0.04895 -2.43046 D19 -1.16649 -0.00147 0.00000 -0.03757 -0.03760 -1.20409 D20 -0.82422 -0.00160 0.00000 -0.04334 -0.04339 -0.86761 D21 -3.08953 -0.00177 0.00000 -0.01050 -0.01035 -3.09988 D22 0.77075 -0.00427 0.00000 -0.04796 -0.04798 0.72277 D23 -2.60161 0.00239 0.00000 -0.02182 -0.02183 -2.62344 D24 -2.13483 0.00005 0.00000 -0.02565 -0.02588 -2.16071 D25 -2.69494 0.00101 0.00000 -0.01564 -0.01567 -2.71061 D26 -0.53882 0.00040 0.00000 -0.02866 -0.02870 -0.56752 D27 -0.07204 -0.00195 0.00000 -0.03249 -0.03275 -0.10479 D28 -0.63215 -0.00099 0.00000 -0.02248 -0.02254 -0.65469 D29 2.65938 -0.00466 0.00000 -0.04322 -0.04366 2.61572 D30 -1.14051 0.00383 0.00000 0.02456 0.02432 -1.11618 D31 0.79136 0.00207 0.00000 0.01301 0.01286 0.80422 D32 0.72172 0.00265 0.00000 0.02059 0.02032 0.74204 D33 -1.57069 -0.00544 0.00000 -0.04901 -0.04926 -1.61995 D34 0.91261 0.00305 0.00000 0.01876 0.01872 0.93133 D35 2.84448 0.00130 0.00000 0.00722 0.00726 2.85173 D36 2.77484 0.00188 0.00000 0.01480 0.01471 2.78955 D37 -3.04360 0.00636 0.00000 0.01236 0.01233 -3.03127 D38 0.79984 -0.00378 0.00000 -0.00947 -0.00952 0.79032 D39 -1.16617 -0.00073 0.00000 0.00321 0.00319 -1.16298 D40 -1.03417 0.00026 0.00000 0.01288 0.01299 -1.02119 D41 1.19176 0.00725 0.00000 0.01719 0.01716 1.20892 D42 -1.24798 -0.00289 0.00000 -0.00464 -0.00469 -1.25267 D43 3.06920 0.00015 0.00000 0.00804 0.00802 3.07722 D44 -3.08199 0.00114 0.00000 0.01771 0.01782 -3.06418 D45 -2.06323 0.00056 0.00000 -0.00690 -0.00709 -2.07032 D46 -1.60965 0.00161 0.00000 -0.00767 -0.00773 -1.61738 D47 2.32298 -0.00037 0.00000 0.00998 0.00981 2.33280 D48 -1.16925 -0.00243 0.00000 -0.03579 -0.03563 -1.20488 D49 0.49740 0.00055 0.00000 0.00902 0.00893 0.50633 D50 0.95097 0.00160 0.00000 0.00825 0.00829 0.95926 D51 -1.39958 -0.00038 0.00000 0.02590 0.02583 -1.37374 D52 1.39137 -0.00244 0.00000 -0.01987 -0.01961 1.37176 D53 0.06330 -0.00085 0.00000 -0.00907 -0.00916 0.05414 D54 -2.99349 -0.00090 0.00000 0.00650 0.00643 -2.98705 D55 -3.13901 -0.00144 0.00000 -0.02206 -0.02216 3.12202 D56 0.08739 -0.00149 0.00000 -0.00648 -0.00657 0.08082 D57 -2.48434 -0.00869 0.00000 -0.03708 -0.03722 -2.52157 D58 -0.04865 0.00025 0.00000 -0.01915 -0.01913 -0.06778 D59 1.94569 -0.00211 0.00000 -0.04441 -0.04430 1.90139 D60 1.56105 -0.00296 0.00000 -0.05802 -0.05817 1.50287 D61 0.71854 -0.00812 0.00000 -0.02397 -0.02411 0.69443 D62 -3.12895 0.00083 0.00000 -0.00604 -0.00601 -3.13496 D63 -1.13461 -0.00153 0.00000 -0.03130 -0.03118 -1.16580 D64 -1.51926 -0.00239 0.00000 -0.04491 -0.04506 -1.56431 D65 -0.73457 0.00685 0.00000 0.04537 0.04580 -0.68877 D66 3.06022 0.00080 0.00000 -0.01483 -0.01529 3.04493 D67 1.07652 0.00324 0.00000 0.00537 0.00508 1.08160 D68 1.43084 0.00369 0.00000 -0.00090 -0.00085 1.42999 D69 2.49213 0.00675 0.00000 0.06097 0.06142 2.55355 D70 0.00374 0.00070 0.00000 0.00077 0.00033 0.00407 D71 -1.97996 0.00315 0.00000 0.02097 0.02070 -1.95926 D72 -1.62564 0.00359 0.00000 0.01470 0.01477 -1.61087 D73 0.76453 -0.00150 0.00000 0.00136 0.00118 0.76571 D74 -1.19685 -0.00234 0.00000 -0.00385 -0.00380 -1.20065 D75 2.81017 0.00329 0.00000 0.01464 0.01413 2.82429 D76 0.84879 0.00246 0.00000 0.00942 0.00914 0.85793 D77 -0.92033 -0.00244 0.00000 -0.00328 -0.00331 -0.92364 D78 -0.34194 -0.00037 0.00000 -0.00654 -0.00653 -0.34847 D79 1.03241 -0.00123 0.00000 -0.00789 -0.00786 1.02454 D80 -3.01025 -0.00212 0.00000 -0.00922 -0.00954 -3.01980 D81 -2.43187 -0.00006 0.00000 -0.01248 -0.01276 -2.44463 D82 -1.05752 -0.00091 0.00000 -0.01383 -0.01410 -1.07162 D83 0.08670 0.00030 0.00000 -0.00487 -0.00499 0.08171 D84 -0.97217 0.00197 0.00000 0.00407 0.00406 -0.96811 D85 -1.79659 0.00154 0.00000 0.00965 0.00958 -1.78702 D86 -1.78521 0.00310 0.00000 0.01601 0.01595 -1.76926 D87 2.42079 0.00351 0.00000 0.04049 0.04066 2.46146 D88 1.99921 -0.00218 0.00000 -0.00960 -0.00979 1.98943 D89 0.94034 -0.00052 0.00000 -0.00066 -0.00074 0.93961 D90 0.11592 -0.00094 0.00000 0.00492 0.00478 0.12070 D91 0.12730 0.00062 0.00000 0.01127 0.01115 0.13845 D92 -1.94988 0.00102 0.00000 0.03576 0.03586 -1.91401 D93 2.07313 -0.00261 0.00000 -0.00592 -0.00597 2.06716 D94 1.01426 -0.00095 0.00000 0.00302 0.00308 1.01734 D95 0.18984 -0.00137 0.00000 0.00860 0.00859 0.19843 D96 0.20122 0.00018 0.00000 0.01495 0.01497 0.21619 D97 -1.87596 0.00059 0.00000 0.03944 0.03968 -1.83628 D98 -2.26184 -0.00349 0.00000 -0.02408 -0.02423 -2.28607 D99 2.96247 -0.00183 0.00000 -0.01514 -0.01518 2.94730 D100 2.13805 -0.00225 0.00000 -0.00956 -0.00966 2.12839 D101 2.14943 -0.00070 0.00000 -0.00321 -0.00329 2.14614 D102 0.07225 -0.00029 0.00000 0.02128 0.02142 0.09368 Item Value Threshold Converged? Maximum Force 0.009959 0.000450 NO RMS Force 0.003164 0.000300 NO Maximum Displacement 0.140340 0.001800 NO RMS Displacement 0.026981 0.001200 NO Predicted change in Energy=-8.218327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871431 -0.338019 2.634628 2 6 0 1.924571 1.788594 3.421567 3 8 0 1.286650 0.920633 2.533436 4 8 0 1.712123 2.964963 3.422876 5 8 0 1.659707 -1.207555 1.841774 6 6 0 4.696429 1.430560 1.994971 7 6 0 4.794426 -0.089713 1.662047 8 1 0 3.730968 1.807060 1.710352 9 1 0 5.430953 1.962648 1.405601 10 1 0 4.022389 -0.392254 0.972231 11 1 0 5.755105 -0.272841 1.196786 12 6 0 5.659698 -0.541225 3.904302 13 1 0 6.173642 -1.252008 4.522082 14 6 0 5.795369 0.823368 4.148750 15 1 0 6.452102 1.170429 4.922657 16 6 0 4.794419 -0.953616 2.923358 17 1 0 4.708447 -2.015409 2.764197 18 6 0 4.993155 1.702059 3.471146 19 1 0 5.067189 2.737774 3.757426 20 6 0 2.769476 -0.330949 3.840235 21 1 0 2.625804 -1.148418 4.520034 22 6 0 2.851351 0.973975 4.268444 23 1 0 2.861987 1.258935 5.301062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.268166 0.000000 3 O 1.391551 1.396093 0.000000 4 O 3.399470 1.195400 2.269673 0.000000 5 O 1.195633 3.397471 2.268646 4.462347 0.000000 6 C 3.393766 3.137923 3.489493 3.646832 4.025519 7 C 3.090546 3.854869 3.752947 4.683178 3.332918 8 H 2.985553 2.488306 2.727253 2.889500 3.659959 9 H 4.412910 4.048349 4.419622 4.347842 4.945982 10 H 2.719031 3.893095 3.412522 4.755407 2.646335 11 H 4.141807 4.885914 4.814365 5.637779 4.249940 12 C 4.000541 4.428573 4.810390 5.301742 4.549499 13 H 4.786113 5.339569 5.705942 6.236686 5.249918 14 C 4.363333 4.055063 4.790329 4.667571 5.152717 15 H 5.337887 4.809775 5.696724 5.285555 6.173629 16 C 3.001030 4.000493 3.996160 5.010521 3.325768 17 H 3.298346 4.759468 4.514675 5.849437 3.286078 18 C 3.821890 3.070204 3.902321 3.516024 4.715144 19 H 4.575374 3.299968 4.369511 3.379349 5.553943 20 C 1.503337 2.319829 2.339435 3.486434 2.448238 21 H 2.186454 3.213159 3.165578 4.354132 2.847792 22 C 2.313207 1.496571 2.336962 2.444762 3.473876 23 H 3.262105 2.166053 3.202482 2.785731 4.415396 6 7 8 9 10 6 C 0.000000 7 C 1.559382 0.000000 8 H 1.074651 2.175092 0.000000 9 H 1.081666 2.164052 1.734079 0.000000 10 H 2.196128 1.078619 2.338105 2.778026 0.000000 11 H 2.158581 1.083009 2.947350 2.268500 1.751282 12 C 2.908843 2.445458 3.748047 3.544744 3.361549 13 H 3.970469 3.381267 4.819791 4.538509 4.238928 14 C 2.493013 2.831836 3.342931 2.992595 3.835553 15 H 3.423653 3.868775 4.257790 3.747004 4.894011 16 C 2.560429 1.528801 3.197443 3.348635 2.172108 17 H 3.530801 2.220458 4.083788 4.265295 2.513255 18 C 1.529984 2.553973 2.168994 2.127452 3.401927 19 H 2.225426 3.529830 2.615765 2.502844 4.318101 20 C 3.197040 2.983810 3.167326 4.274517 3.130335 21 H 4.161076 3.740571 4.224991 5.219894 3.887048 22 C 2.963353 3.420567 2.830476 3.978404 3.755388 23 H 3.784821 4.335390 3.734805 4.719048 4.776164 11 12 13 14 15 11 H 0.000000 12 C 2.722458 0.000000 13 H 3.491638 1.072849 0.000000 14 C 3.149188 1.392937 2.142348 0.000000 15 H 4.055976 2.143527 2.471073 1.072698 0.000000 16 C 2.089838 1.371505 2.132420 2.379318 3.355096 17 H 2.566869 2.092352 2.412413 3.340216 4.224789 18 C 3.107010 2.379963 3.350303 1.369231 2.125568 19 H 4.011722 3.335337 4.210380 2.085265 2.394226 20 C 3.988131 2.898569 3.591881 3.253254 4.121590 21 H 4.647918 3.154729 3.549350 3.751257 4.492182 22 C 4.406974 3.211734 4.007112 2.950297 3.664968 23 H 5.249910 3.608143 4.228322 3.181552 3.611087 16 17 18 19 20 16 C 0.000000 17 H 1.077093 0.000000 18 C 2.718856 3.794787 0.000000 19 H 3.794263 4.869081 1.077099 0.000000 20 C 2.308413 2.784757 3.035474 3.834502 0.000000 21 H 2.700039 2.858678 3.850939 4.652356 1.072857 22 C 3.049651 3.827268 2.398566 2.877858 1.375824 23 H 3.779305 4.535022 2.843735 3.071268 2.161089 21 22 23 21 H 0.000000 22 C 2.149120 0.000000 23 H 2.541876 1.071268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398423 1.222068 -0.194424 2 6 0 -1.713928 -1.023681 -0.153863 3 8 0 -2.239090 0.205595 0.248830 4 8 0 -2.165253 -2.062778 0.227664 5 8 0 -1.499281 2.349439 0.190804 6 6 0 0.922897 -0.591066 1.491300 7 6 0 1.302715 0.905606 1.273628 8 1 0 -0.122388 -0.673911 1.726651 9 1 0 1.471111 -0.967396 2.344435 10 1 0 0.548313 1.565277 1.672540 11 1 0 2.231653 1.098249 1.796000 12 6 0 2.452672 0.327862 -0.805813 13 1 0 3.159688 0.659686 -1.541357 14 6 0 2.324267 -1.030065 -0.523286 15 1 0 2.965180 -1.744145 -1.002872 16 6 0 1.602594 1.213070 -0.193605 17 1 0 1.724540 2.254782 -0.438744 18 6 0 1.296005 -1.446766 0.279104 19 1 0 1.179978 -2.511191 0.396060 20 6 0 -0.410743 0.615612 -1.151880 21 1 0 -0.315805 1.124594 -2.091532 22 6 0 -0.561592 -0.749375 -1.068524 23 1 0 -0.512067 -1.403566 -1.915398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301910 0.8119071 0.6336393 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.5694075484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.576766112 A.U. after 15 cycles Convg = 0.2682D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003595638 -0.012754175 -0.008923003 2 6 0.007438344 0.015846340 -0.000617260 3 8 0.013172984 0.000660346 -0.003769387 4 8 -0.002599098 -0.010061383 0.001688176 5 8 -0.002656881 0.005772049 0.007224777 6 6 -0.010592595 -0.008408697 0.004989749 7 6 -0.006153851 0.002881486 0.003553082 8 1 -0.002416282 0.004200003 -0.001067896 9 1 0.001081495 0.001842024 0.001291828 10 1 -0.000891074 -0.000192364 0.000221606 11 1 -0.000930878 -0.001726788 -0.002622987 12 6 0.001544090 0.002148280 0.004170585 13 1 -0.004618132 -0.000117201 0.003864469 14 6 -0.000066793 -0.005127545 0.003582107 15 1 -0.006130699 -0.000685529 0.005519110 16 6 0.003655489 -0.006470194 -0.005369086 17 1 -0.008577087 0.002334943 0.000297725 18 6 0.005546035 0.010724552 -0.005457375 19 1 -0.008633957 -0.000671544 -0.001316846 20 6 -0.005700940 -0.000639265 0.000728822 21 1 0.015809884 -0.003820657 -0.005633223 22 6 -0.007578497 0.002455487 0.000566229 23 1 0.015702804 0.001809833 -0.002921201 ------------------------------------------------------------------- Cartesian Forces: Max 0.015846340 RMS 0.006017285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008730762 RMS 0.002728038 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04111 0.00072 0.00099 0.00312 0.00476 Eigenvalues --- 0.00617 0.00734 0.00755 0.01449 0.01496 Eigenvalues --- 0.01643 0.01783 0.01850 0.02274 0.02369 Eigenvalues --- 0.02770 0.03161 0.03255 0.03454 0.03729 Eigenvalues --- 0.04416 0.04876 0.05153 0.05530 0.06444 Eigenvalues --- 0.06708 0.07421 0.08232 0.08597 0.09496 Eigenvalues --- 0.11895 0.14146 0.14457 0.14808 0.16996 Eigenvalues --- 0.17726 0.19026 0.20106 0.20686 0.21880 Eigenvalues --- 0.22987 0.24921 0.25695 0.29230 0.30390 Eigenvalues --- 0.30919 0.31708 0.33137 0.33568 0.39245 Eigenvalues --- 0.40074 0.40203 0.40246 0.40776 0.42176 Eigenvalues --- 0.43401 0.45303 0.51425 0.54289 0.56189 Eigenvalues --- 0.65951 0.82266 1.30062 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44493 0.39597 0.29763 0.27366 0.25768 R27 D69 D57 D5 D98 1 0.22950 0.13596 -0.12963 0.11227 -0.10954 RFO step: Lambda0=8.438811874D-05 Lambda=-2.27186867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.03888002 RMS(Int)= 0.00087475 Iteration 2 RMS(Cart)= 0.00087958 RMS(Int)= 0.00041761 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00041761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62965 0.00118 0.00000 0.00143 0.00147 2.63112 R2 2.25942 -0.00852 0.00000 -0.00773 -0.00773 2.25169 R3 2.84090 -0.00186 0.00000 -0.01184 -0.01163 2.82926 R4 2.63823 0.00042 0.00000 0.00091 0.00073 2.63897 R5 2.25898 -0.00674 0.00000 -0.00871 -0.00871 2.25026 R6 4.70222 -0.00308 0.00000 -0.06695 -0.06621 4.63601 R7 2.82811 -0.00197 0.00000 -0.01461 -0.01466 2.81345 R8 5.46036 -0.00371 0.00000 -0.04005 -0.04029 5.42007 R9 2.03080 -0.00076 0.00000 0.00206 0.00219 2.03299 R10 2.04405 0.00094 0.00000 0.00282 0.00282 2.04687 R11 2.89125 -0.00057 0.00000 -0.00429 -0.00442 2.88683 R12 2.03829 0.00055 0.00000 0.00073 0.00073 2.03902 R13 2.04659 0.00059 0.00000 0.00250 0.00250 2.04909 R14 2.88902 -0.00041 0.00000 -0.01029 -0.01029 2.87873 R15 5.34882 0.00025 0.00000 0.01155 0.01118 5.36000 R16 2.02739 0.00009 0.00000 0.00006 0.00006 2.02745 R17 2.63227 0.00366 0.00000 0.00666 0.00671 2.63898 R18 2.59177 0.00659 0.00000 -0.00372 -0.00359 2.58818 R19 2.02711 0.00001 0.00000 0.00017 0.00017 2.02727 R20 2.58747 0.00612 0.00000 -0.00041 -0.00048 2.58699 R21 2.03541 0.00009 0.00000 -0.00216 -0.00206 2.03335 R22 4.36227 -0.00524 0.00000 -0.03556 -0.03568 4.32659 R23 5.10233 -0.00873 0.00000 -0.12521 -0.12533 4.97700 R24 5.26243 -0.00430 0.00000 -0.07530 -0.07519 5.18724 R25 2.03542 0.00068 0.00000 -0.00152 -0.00150 2.03392 R26 4.53263 -0.00429 0.00000 -0.05487 -0.05508 4.47755 R27 5.37388 -0.00646 0.00000 -0.11964 -0.11971 5.25417 R28 5.43836 -0.00460 0.00000 -0.08054 -0.08041 5.35795 R29 2.02741 0.00123 0.00000 -0.00600 -0.00588 2.02152 R30 2.59993 0.00534 0.00000 -0.00297 -0.00296 2.59697 R31 2.02440 0.00031 0.00000 -0.00413 -0.00401 2.02039 A1 2.13550 0.00018 0.00000 -0.00313 -0.00304 2.13246 A2 1.88084 -0.00391 0.00000 -0.00647 -0.00667 1.87417 A3 2.26659 0.00372 0.00000 0.00948 0.00957 2.27617 A4 2.13093 0.00065 0.00000 0.00022 0.00027 2.13120 A5 1.46946 -0.00341 0.00000 -0.05188 -0.05197 1.41750 A6 1.88025 -0.00462 0.00000 -0.01025 -0.01029 1.86996 A7 2.27194 0.00398 0.00000 0.01003 0.01002 2.28197 A8 1.90080 0.00641 0.00000 0.01390 0.01308 1.91388 A9 1.86860 -0.00001 0.00000 -0.00975 -0.00989 1.85871 A10 1.94722 0.00132 0.00000 0.00699 0.00702 1.95424 A11 1.88254 -0.00189 0.00000 -0.01211 -0.01183 1.87071 A12 1.88888 -0.00094 0.00000 -0.00869 -0.00869 1.88019 A13 1.94887 -0.00148 0.00000 -0.00578 -0.00578 1.94310 A14 1.83267 0.00173 0.00000 0.00607 0.00608 1.83874 A15 2.05721 -0.00279 0.00000 -0.03429 -0.03450 2.02271 A16 2.22827 -0.00201 0.00000 -0.02618 -0.02616 2.20211 A17 0.88302 -0.00041 0.00000 0.00052 0.00049 0.88352 A18 1.50747 -0.00220 0.00000 -0.03046 -0.03041 1.47706 A19 2.09593 -0.00050 0.00000 -0.00253 -0.00259 2.09334 A20 2.11166 -0.00103 0.00000 -0.00477 -0.00481 2.10684 A21 2.07320 0.00145 0.00000 0.00503 0.00458 2.07778 A22 2.09809 -0.00031 0.00000 -0.00532 -0.00518 2.09291 A23 2.07690 0.00132 0.00000 0.01144 0.01084 2.08774 A24 2.10377 -0.00107 0.00000 -0.00840 -0.00824 2.09553 A25 2.00443 0.00582 0.00000 0.02975 0.02839 2.03282 A26 2.02099 -0.00234 0.00000 0.00264 0.00099 2.02198 A27 1.74698 -0.00293 0.00000 -0.01524 -0.01474 1.73224 A28 2.12782 -0.00211 0.00000 -0.00265 -0.00233 2.12549 A29 2.04032 0.00221 0.00000 0.03031 0.02861 2.06893 A30 1.76016 -0.00573 0.00000 -0.05219 -0.05168 1.70848 A31 1.67646 -0.00605 0.00000 -0.05636 -0.05596 1.62049 A32 1.52293 -0.00024 0.00000 -0.03026 -0.02937 1.49356 A33 2.06829 0.00130 0.00000 0.01638 0.01551 2.08380 A34 2.02685 -0.00176 0.00000 0.00065 0.00002 2.02687 A35 1.66460 -0.00010 0.00000 0.00087 0.00074 1.66534 A36 2.03517 0.00062 0.00000 0.01349 0.01333 2.04850 A37 2.03228 0.00400 0.00000 0.02432 0.02311 2.05539 A38 1.73541 -0.00546 0.00000 -0.05459 -0.05417 1.68123 A39 1.59143 -0.00574 0.00000 -0.06391 -0.06370 1.52773 A40 1.60112 -0.00022 0.00000 -0.01826 -0.01743 1.58369 A41 1.77646 -0.00258 0.00000 -0.02356 -0.02312 1.75334 A42 1.67419 -0.00301 0.00000 -0.02747 -0.02715 1.64704 A43 2.00928 0.00151 0.00000 0.02842 0.02713 2.03641 A44 1.86461 0.00052 0.00000 0.00336 0.00306 1.86768 A45 1.90419 0.00242 0.00000 0.01052 0.01027 1.91446 A46 1.44767 -0.00247 0.00000 -0.05276 -0.05184 1.39583 A47 2.28173 0.00280 0.00000 0.01924 0.01901 2.30074 A48 2.13347 0.00008 0.00000 0.01899 0.01828 2.15175 A49 1.77179 -0.00173 0.00000 -0.02903 -0.02886 1.74293 A50 1.61353 -0.00305 0.00000 -0.03557 -0.03556 1.57797 A51 1.87895 0.00203 0.00000 0.00931 0.00912 1.88807 A52 1.98976 0.00039 0.00000 0.02875 0.02792 2.01769 A53 0.84027 0.00035 0.00000 0.00304 0.00302 0.84329 A54 0.95189 -0.00017 0.00000 0.00180 0.00160 0.95348 A55 1.58716 0.00069 0.00000 0.00221 0.00202 1.58919 A56 2.48125 -0.00066 0.00000 -0.02545 -0.02522 2.45603 A57 1.81068 0.00082 0.00000 0.00563 0.00550 1.81618 A58 2.17956 0.00131 0.00000 0.01268 0.01253 2.19209 A59 1.57128 -0.00105 0.00000 -0.03696 -0.03610 1.53518 A60 2.15663 -0.00056 0.00000 0.00868 0.00771 2.16434 D1 -2.93087 -0.00212 0.00000 -0.04611 -0.04609 -2.97696 D2 0.18885 -0.00204 0.00000 -0.05110 -0.05103 0.13782 D3 -2.16435 -0.00010 0.00000 0.03026 0.03020 -2.13415 D4 -2.53850 -0.00015 0.00000 0.02443 0.02430 -2.51420 D5 2.26172 0.00388 0.00000 0.09369 0.09412 2.35583 D6 -0.16848 0.00167 0.00000 0.03308 0.03283 -0.13565 D7 0.95316 -0.00009 0.00000 0.02452 0.02447 0.97763 D8 0.57901 -0.00014 0.00000 0.01869 0.01857 0.59758 D9 -0.90395 0.00388 0.00000 0.08796 0.08839 -0.81557 D10 2.94904 0.00167 0.00000 0.02735 0.02710 2.97614 D11 2.99213 0.00279 0.00000 0.04992 0.04983 3.04196 D12 1.33970 0.00336 0.00000 0.06652 0.06686 1.40656 D13 -0.13897 0.00225 0.00000 0.05017 0.05000 -0.08897 D14 -2.05380 0.00231 0.00000 0.00619 0.00712 -2.04667 D15 1.92587 -0.00095 0.00000 -0.03238 -0.03236 1.89350 D16 2.26235 -0.00109 0.00000 -0.02870 -0.02857 2.23378 D17 0.03007 -0.00180 0.00000 -0.02982 -0.02952 0.00055 D18 -2.43046 -0.00359 0.00000 -0.08359 -0.08420 -2.51467 D19 -1.20409 -0.00151 0.00000 -0.03200 -0.03208 -1.23617 D20 -0.86761 -0.00165 0.00000 -0.02831 -0.02828 -0.89589 D21 -3.09988 -0.00236 0.00000 -0.02944 -0.02924 -3.12913 D22 0.72277 -0.00415 0.00000 -0.08321 -0.08392 0.63885 D23 -2.62344 0.00219 0.00000 0.00354 0.00365 -2.61979 D24 -2.16071 -0.00041 0.00000 -0.00881 -0.00851 -2.16922 D25 -2.71061 0.00106 0.00000 0.00222 0.00220 -2.70841 D26 -0.56752 0.00062 0.00000 -0.01317 -0.01279 -0.58030 D27 -0.10479 -0.00197 0.00000 -0.02553 -0.02494 -0.12973 D28 -0.65469 -0.00050 0.00000 -0.01450 -0.01424 -0.66893 D29 2.61572 -0.00454 0.00000 -0.02660 -0.02677 2.58895 D30 -1.11618 0.00281 0.00000 0.05182 0.05178 -1.06441 D31 0.80422 0.00156 0.00000 0.03250 0.03246 0.83667 D32 0.74204 0.00176 0.00000 0.03743 0.03789 0.77992 D33 -1.61995 -0.00496 0.00000 -0.04189 -0.04204 -1.66199 D34 0.93133 0.00239 0.00000 0.03652 0.03651 0.96784 D35 2.85173 0.00114 0.00000 0.01721 0.01719 2.86893 D36 2.78955 0.00133 0.00000 0.02214 0.02262 2.81217 D37 -3.03127 0.00542 0.00000 0.06463 0.06490 -2.96637 D38 0.79032 -0.00312 0.00000 -0.03140 -0.03131 0.75902 D39 -1.16298 -0.00084 0.00000 0.00618 0.00611 -1.15687 D40 -1.02119 0.00036 0.00000 0.00904 0.00874 -1.01245 D41 1.20892 0.00627 0.00000 0.07433 0.07460 1.28353 D42 -1.25267 -0.00227 0.00000 -0.02170 -0.02160 -1.27427 D43 3.07722 0.00001 0.00000 0.01588 0.01581 3.09303 D44 -3.06418 0.00121 0.00000 0.01874 0.01844 -3.04574 D45 -2.07032 0.00000 0.00000 0.01446 0.01422 -2.05610 D46 -1.61738 0.00088 0.00000 0.02397 0.02385 -1.59354 D47 2.33280 -0.00039 0.00000 0.00964 0.00939 2.34219 D48 -1.20488 -0.00209 0.00000 -0.03173 -0.03143 -1.23631 D49 0.50633 0.00032 0.00000 0.01332 0.01322 0.51954 D50 0.95926 0.00120 0.00000 0.02283 0.02285 0.98211 D51 -1.37374 -0.00007 0.00000 0.00850 0.00839 -1.36535 D52 1.37176 -0.00177 0.00000 -0.03287 -0.03243 1.33933 D53 0.05414 -0.00034 0.00000 -0.00257 -0.00255 0.05159 D54 -2.98705 0.00045 0.00000 0.02372 0.02386 -2.96320 D55 3.12202 -0.00162 0.00000 -0.03761 -0.03773 3.08429 D56 0.08082 -0.00084 0.00000 -0.01132 -0.01131 0.06950 D57 -2.52157 -0.00634 0.00000 -0.08243 -0.08315 -2.60471 D58 -0.06778 0.00048 0.00000 0.00356 0.00464 -0.06314 D59 1.90139 -0.00183 0.00000 -0.04672 -0.04668 1.85471 D60 1.50287 -0.00263 0.00000 -0.05590 -0.05614 1.44673 D61 0.69443 -0.00506 0.00000 -0.04716 -0.04779 0.64664 D62 -3.13496 0.00176 0.00000 0.03883 0.03999 -3.09497 D63 -1.16580 -0.00056 0.00000 -0.01146 -0.01133 -1.17713 D64 -1.56431 -0.00135 0.00000 -0.02064 -0.02079 -1.58511 D65 -0.68877 0.00511 0.00000 0.06166 0.06217 -0.62660 D66 3.04493 -0.00035 0.00000 -0.00914 -0.00995 3.03498 D67 1.08160 0.00215 0.00000 0.03517 0.03492 1.11653 D68 1.42999 0.00259 0.00000 0.04211 0.04229 1.47228 D69 2.55355 0.00585 0.00000 0.08786 0.08844 2.64199 D70 0.00407 0.00039 0.00000 0.01705 0.01632 0.02038 D71 -1.95926 0.00289 0.00000 0.06137 0.06119 -1.89807 D72 -1.61087 0.00333 0.00000 0.06830 0.06856 -1.54231 D73 0.76571 -0.00220 0.00000 -0.00340 -0.00391 0.76181 D74 -1.20065 -0.00249 0.00000 -0.00018 -0.00032 -1.20097 D75 2.82429 0.00133 0.00000 0.00763 0.00727 2.83156 D76 0.85793 0.00104 0.00000 0.01086 0.01085 0.86879 D77 -0.92364 -0.00160 0.00000 -0.01178 -0.01148 -0.93511 D78 -0.34847 -0.00009 0.00000 -0.00896 -0.00875 -0.35721 D79 1.02454 0.00024 0.00000 -0.00996 -0.00988 1.01466 D80 -3.01980 -0.00180 0.00000 -0.01774 -0.01727 -3.03707 D81 -2.44463 -0.00028 0.00000 -0.01493 -0.01454 -2.45917 D82 -1.07162 0.00005 0.00000 -0.01592 -0.01568 -1.08729 D83 0.08171 0.00041 0.00000 -0.00103 -0.00108 0.08063 D84 -0.96811 0.00169 0.00000 0.02826 0.02813 -0.93998 D85 -1.78702 0.00127 0.00000 0.02552 0.02545 -1.76157 D86 -1.76926 0.00212 0.00000 0.03193 0.03226 -1.73701 D87 2.46146 0.00303 0.00000 0.06898 0.06924 2.53069 D88 1.98943 -0.00123 0.00000 -0.02181 -0.02163 1.96779 D89 0.93961 0.00005 0.00000 0.00749 0.00757 0.94718 D90 0.12070 -0.00037 0.00000 0.00475 0.00489 0.12559 D91 0.13845 0.00048 0.00000 0.01116 0.01170 0.15015 D92 -1.91401 0.00139 0.00000 0.04820 0.04868 -1.86534 D93 2.06716 -0.00155 0.00000 -0.02494 -0.02524 2.04191 D94 1.01734 -0.00027 0.00000 0.00436 0.00396 1.02130 D95 0.19843 -0.00069 0.00000 0.00162 0.00128 0.19971 D96 0.21619 0.00016 0.00000 0.00803 0.00809 0.22427 D97 -1.83628 0.00108 0.00000 0.04508 0.04507 -1.79121 D98 -2.28607 -0.00274 0.00000 -0.07107 -0.07127 -2.35734 D99 2.94730 -0.00146 0.00000 -0.04177 -0.04206 2.90524 D100 2.12839 -0.00188 0.00000 -0.04451 -0.04475 2.08364 D101 2.14614 -0.00103 0.00000 -0.03810 -0.03794 2.10820 D102 0.09368 -0.00011 0.00000 -0.00105 -0.00096 0.09272 Item Value Threshold Converged? Maximum Force 0.008731 0.000450 NO RMS Force 0.002728 0.000300 NO Maximum Displacement 0.203118 0.001800 NO RMS Displacement 0.038799 0.001200 NO Predicted change in Energy=-1.255595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924531 -0.344577 2.632482 2 6 0 1.977790 1.791970 3.425708 3 8 0 1.377435 0.929495 2.505998 4 8 0 1.747172 2.960102 3.441855 5 8 0 1.695714 -1.213985 1.850467 6 6 0 4.676588 1.434154 1.987169 7 6 0 4.766598 -0.094101 1.653026 8 1 0 3.716205 1.820975 1.694929 9 1 0 5.414327 1.965719 1.398599 10 1 0 3.973051 -0.397128 0.987665 11 1 0 5.708735 -0.279881 1.149397 12 6 0 5.623793 -0.540367 3.916336 13 1 0 6.090148 -1.248582 4.573614 14 6 0 5.745671 0.828080 4.166697 15 1 0 6.344616 1.170409 4.988247 16 6 0 4.800972 -0.960753 2.905365 17 1 0 4.679230 -2.018150 2.747664 18 6 0 4.983203 1.716291 3.456891 19 1 0 5.026067 2.753380 3.741578 20 6 0 2.807700 -0.334111 3.841389 21 1 0 2.720502 -1.166912 4.507117 22 6 0 2.886887 0.969148 4.270146 23 1 0 2.950453 1.257815 5.297622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279666 0.000000 3 O 1.392326 1.396481 0.000000 4 O 3.406970 1.190788 2.266252 0.000000 5 O 1.191543 3.405395 2.263963 4.467456 0.000000 6 C 3.339780 3.079114 3.377615 3.609170 3.989604 7 C 3.016524 3.804881 3.641667 4.652419 3.274668 8 H 2.962890 2.453268 2.631049 2.868179 3.649323 9 H 4.363326 3.993639 4.312377 4.314130 4.913531 10 H 2.627664 3.836310 3.286713 4.716840 2.568646 11 H 4.064963 4.836746 4.697139 5.607747 4.179519 12 C 3.920606 4.355899 4.709683 5.244674 4.489029 13 H 4.683757 5.241578 5.588267 6.152670 5.169891 14 C 4.281360 3.959176 4.674366 4.588999 5.092847 15 H 5.232777 4.679427 5.558102 5.170186 6.094529 16 C 2.954327 3.977260 3.931048 4.998662 3.289310 17 H 3.225287 4.719591 4.432704 5.819094 3.217609 18 C 3.779193 3.006527 3.811143 3.466870 4.687718 19 H 4.521831 3.211865 4.262128 3.299049 5.514302 20 C 1.497181 2.319863 2.329298 3.483703 2.444271 21 H 2.196374 3.236673 3.194250 4.372002 2.847840 22 C 2.309534 1.488815 2.322120 2.439040 3.469843 23 H 3.274621 2.176110 3.221079 2.790974 4.423465 6 7 8 9 10 6 C 0.000000 7 C 1.566945 0.000000 8 H 1.075811 2.184628 0.000000 9 H 1.083159 2.174200 1.729850 0.000000 10 H 2.201720 1.079004 2.342259 2.798070 0.000000 11 H 2.169125 1.084332 2.946417 2.278486 1.747141 12 C 2.918496 2.460997 3.761579 3.558560 3.364905 13 H 3.985590 3.407997 4.831626 4.568281 4.250424 14 C 2.502120 2.850884 3.348762 3.011043 3.840516 15 H 3.443595 3.900362 4.263534 3.792562 4.907765 16 C 2.567905 1.523358 3.221783 3.348251 2.163492 17 H 3.535076 2.215362 4.095674 4.269843 2.494794 18 C 1.527644 2.564833 2.172728 2.117699 3.403531 19 H 2.222710 3.540836 2.602669 2.502140 4.314925 20 C 3.171378 2.946832 3.174440 4.248641 3.083140 21 H 4.116061 3.671956 4.222238 5.170392 3.814182 22 C 2.937899 3.393101 2.836392 3.953086 3.717680 23 H 3.737611 4.290587 3.725979 4.666281 4.728665 11 12 13 14 15 11 H 0.000000 12 C 2.780471 0.000000 13 H 3.578983 1.072879 0.000000 14 C 3.214504 1.396489 2.144008 0.000000 15 H 4.152644 2.143673 2.467427 1.072786 0.000000 16 C 2.090704 1.369606 2.127880 2.383975 3.356052 17 H 2.576027 2.107566 2.432492 3.354396 4.237999 18 C 3.136180 2.390388 3.356021 1.368979 2.120492 19 H 4.047975 3.352102 4.223772 2.098889 2.408018 20 C 3.958000 2.824631 3.485237 3.176191 4.011065 21 H 4.581554 3.028313 3.371291 3.639714 4.339211 22 C 4.388846 3.145548 3.907851 2.864131 3.537240 23 H 5.213482 3.505447 4.082144 3.045801 3.409354 16 17 18 19 20 16 C 0.000000 17 H 1.076002 0.000000 18 C 2.739335 3.813326 0.000000 19 H 3.813751 4.886272 1.076307 0.000000 20 C 2.289531 2.744967 3.014101 3.803119 0.000000 21 H 2.633717 2.767109 3.812565 4.611981 1.069745 22 C 3.041524 3.801894 2.369419 2.835306 1.374259 23 H 3.750914 4.496988 2.780389 2.994355 2.162226 21 22 23 21 H 0.000000 22 C 2.155595 0.000000 23 H 2.560679 1.069147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339868 1.240107 -0.212157 2 6 0 -1.689177 -1.012079 -0.161936 3 8 0 -2.169121 0.228175 0.264189 4 8 0 -2.173618 -2.037217 0.201912 5 8 0 -1.444374 2.370028 0.151342 6 6 0 0.863481 -0.588493 1.507031 7 6 0 1.260805 0.910169 1.280176 8 1 0 -0.183525 -0.662162 1.743083 9 1 0 1.400321 -0.966972 2.368304 10 1 0 0.493278 1.577808 1.639910 11 1 0 2.165460 1.113734 1.842261 12 6 0 2.418006 0.290211 -0.801420 13 1 0 3.094842 0.597311 -1.575147 14 6 0 2.253610 -1.067206 -0.517564 15 1 0 2.839277 -1.797979 -1.040855 16 6 0 1.613962 1.203268 -0.172405 17 1 0 1.717841 2.242953 -0.429395 18 6 0 1.244058 -1.466612 0.316332 19 1 0 1.080970 -2.523777 0.435669 20 6 0 -0.365439 0.611267 -1.159046 21 1 0 -0.196313 1.122051 -2.083628 22 6 0 -0.538748 -0.749085 -1.069635 23 1 0 -0.439391 -1.420150 -1.895998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219729 0.8403019 0.6504943 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5936490071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.588987282 A.U. after 15 cycles Convg = 0.5125D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002573086 -0.003515181 -0.002402090 2 6 0.005861778 0.003812127 -0.001502603 3 8 0.009516980 0.001325557 -0.004953585 4 8 -0.003084565 -0.001168579 0.001619001 5 8 -0.003476979 -0.000673312 0.002078200 6 6 -0.005884867 -0.008421789 0.002700728 7 6 -0.003656202 0.005520408 0.002088367 8 1 -0.001745906 0.003019075 -0.000058625 9 1 0.000932677 0.000090687 0.000576117 10 1 -0.000273241 0.000124317 0.000251180 11 1 -0.000867256 -0.000743343 -0.001486169 12 6 0.001919180 0.001493063 0.001244126 13 1 -0.003535659 0.000236083 0.002908369 14 6 0.001324564 -0.002067653 0.001435647 15 1 -0.004821208 -0.000807956 0.003947693 16 6 0.002460049 -0.001637051 -0.002258579 17 1 -0.005626419 0.001800762 0.001151384 18 6 0.002701970 0.003307176 -0.003535716 19 1 -0.006398426 -0.001077437 -0.000469152 20 6 -0.006963983 0.000263258 0.001320158 21 1 0.012241838 -0.003030084 -0.004806385 22 6 -0.005870429 0.000092992 0.003067179 23 1 0.012673018 0.002056881 -0.002915244 ------------------------------------------------------------------- Cartesian Forces: Max 0.012673018 RMS 0.003901061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005149156 RMS 0.001667947 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04106 0.00055 0.00094 0.00313 0.00464 Eigenvalues --- 0.00601 0.00705 0.00845 0.01473 0.01523 Eigenvalues --- 0.01632 0.01783 0.01878 0.02272 0.02354 Eigenvalues --- 0.02742 0.03136 0.03209 0.03447 0.03715 Eigenvalues --- 0.04353 0.04916 0.05156 0.05564 0.06425 Eigenvalues --- 0.06585 0.07296 0.08160 0.08500 0.09364 Eigenvalues --- 0.11844 0.14026 0.14408 0.14732 0.16911 Eigenvalues --- 0.17634 0.18939 0.20075 0.20544 0.21810 Eigenvalues --- 0.22866 0.24845 0.25566 0.29133 0.30282 Eigenvalues --- 0.30833 0.31648 0.33033 0.33481 0.39212 Eigenvalues --- 0.40064 0.40189 0.40241 0.40774 0.42120 Eigenvalues --- 0.43315 0.45107 0.51273 0.54235 0.56077 Eigenvalues --- 0.65992 0.81194 1.29809 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44438 0.39435 0.29481 0.26963 0.25569 R27 D69 D57 D5 D98 1 0.22596 0.13910 -0.13298 0.11573 -0.11227 RFO step: Lambda0=1.385564084D-06 Lambda=-1.44967653D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03475379 RMS(Int)= 0.00081482 Iteration 2 RMS(Cart)= 0.00083974 RMS(Int)= 0.00037033 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00037033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 -0.00057 0.00000 -0.00335 -0.00338 2.62773 R2 2.25169 -0.00020 0.00000 0.00377 0.00377 2.25546 R3 2.82926 -0.00041 0.00000 -0.00621 -0.00612 2.82314 R4 2.63897 -0.00011 0.00000 -0.00195 -0.00206 2.63691 R5 2.25026 -0.00020 0.00000 0.00534 0.00533 2.25559 R6 4.63601 -0.00285 0.00000 -0.06411 -0.06368 4.57232 R7 2.81345 -0.00038 0.00000 -0.00474 -0.00477 2.80868 R8 5.42007 -0.00049 0.00000 -0.03287 -0.03288 5.38719 R9 2.03299 0.00125 0.00000 0.00119 0.00131 2.03429 R10 2.04687 0.00037 0.00000 0.00165 0.00165 2.04852 R11 2.88683 0.00070 0.00000 -0.00368 -0.00376 2.88307 R12 2.03902 0.00001 0.00000 -0.00019 -0.00019 2.03883 R13 2.04909 0.00006 0.00000 0.00092 0.00092 2.05001 R14 2.87873 0.00220 0.00000 0.00001 0.00001 2.87874 R15 5.36000 -0.00075 0.00000 -0.00919 -0.00951 5.35050 R16 2.02745 0.00009 0.00000 -0.00010 -0.00010 2.02735 R17 2.63898 -0.00142 0.00000 0.00268 0.00266 2.64165 R18 2.58818 0.00226 0.00000 0.00299 0.00312 2.59130 R19 2.02727 0.00007 0.00000 -0.00028 -0.00028 2.02699 R20 2.58699 0.00175 0.00000 -0.00040 -0.00055 2.58644 R21 2.03335 0.00131 0.00000 -0.00094 -0.00078 2.03257 R22 4.32659 -0.00343 0.00000 -0.03531 -0.03525 4.29133 R23 4.97700 -0.00515 0.00000 -0.11417 -0.11419 4.86281 R24 5.18724 -0.00412 0.00000 -0.08005 -0.07999 5.10724 R25 2.03392 0.00047 0.00000 -0.00066 -0.00052 2.03341 R26 4.47755 -0.00260 0.00000 -0.06873 -0.06896 4.40860 R27 5.25417 -0.00483 0.00000 -0.14435 -0.14457 5.10960 R28 5.35795 -0.00384 0.00000 -0.11046 -0.11044 5.24752 R29 2.02152 0.00034 0.00000 -0.00435 -0.00422 2.01730 R30 2.59697 0.00085 0.00000 0.00200 0.00211 2.59909 R31 2.02039 0.00018 0.00000 -0.00241 -0.00215 2.01824 A1 2.13246 0.00002 0.00000 -0.00083 -0.00053 2.13194 A2 1.87417 -0.00152 0.00000 -0.00171 -0.00232 1.87185 A3 2.27617 0.00149 0.00000 0.00243 0.00273 2.27889 A4 2.13120 -0.00049 0.00000 -0.00223 -0.00203 2.12917 A5 1.41750 -0.00287 0.00000 -0.04134 -0.04133 1.37617 A6 1.86996 -0.00116 0.00000 -0.00380 -0.00406 1.86590 A7 2.28197 0.00165 0.00000 0.00600 0.00605 2.28802 A8 1.91388 0.00212 0.00000 0.01041 0.00922 1.92310 A9 1.85871 -0.00025 0.00000 -0.00084 -0.00101 1.85771 A10 1.95424 -0.00010 0.00000 -0.01257 -0.01231 1.94193 A11 1.87071 -0.00070 0.00000 -0.00370 -0.00360 1.86711 A12 1.88019 -0.00071 0.00000 -0.00915 -0.00916 1.87103 A13 1.94310 -0.00059 0.00000 -0.00499 -0.00499 1.93811 A14 1.83874 0.00136 0.00000 0.00418 0.00418 1.84292 A15 2.02271 -0.00118 0.00000 -0.01141 -0.01157 2.01113 A16 2.20211 -0.00068 0.00000 -0.00416 -0.00408 2.19803 A17 0.88352 0.00035 0.00000 0.00509 0.00513 0.88865 A18 1.47706 -0.00112 0.00000 -0.01194 -0.01200 1.46505 A19 2.09334 0.00058 0.00000 0.00221 0.00209 2.09543 A20 2.10684 0.00052 0.00000 -0.00307 -0.00312 2.10372 A21 2.07778 -0.00114 0.00000 -0.00230 -0.00265 2.07513 A22 2.09291 0.00061 0.00000 0.00382 0.00396 2.09688 A23 2.08774 -0.00110 0.00000 -0.00808 -0.00873 2.07900 A24 2.09553 0.00050 0.00000 0.00161 0.00180 2.09733 A25 2.03282 0.00175 0.00000 0.02304 0.02251 2.05533 A26 2.02198 0.00067 0.00000 0.00243 0.00173 2.02371 A27 1.73224 -0.00256 0.00000 0.00201 0.00225 1.73449 A28 2.12549 -0.00176 0.00000 0.01427 0.01435 2.13983 A29 2.06893 0.00042 0.00000 0.01437 0.01301 2.08194 A30 1.70848 -0.00125 0.00000 -0.04049 -0.04034 1.66814 A31 1.62049 -0.00224 0.00000 -0.04962 -0.04930 1.57119 A32 1.49356 -0.00088 0.00000 -0.03134 -0.03083 1.46273 A33 2.08380 0.00059 0.00000 0.02040 0.02019 2.10398 A34 2.02687 -0.00048 0.00000 -0.01103 -0.01132 2.01555 A35 1.66534 -0.00031 0.00000 0.01271 0.01269 1.67803 A36 2.04850 0.00030 0.00000 0.02776 0.02782 2.07632 A37 2.05539 0.00150 0.00000 0.01897 0.01785 2.07324 A38 1.68123 -0.00184 0.00000 -0.03938 -0.03939 1.64185 A39 1.52773 -0.00259 0.00000 -0.05306 -0.05340 1.47433 A40 1.58369 -0.00057 0.00000 -0.02752 -0.02650 1.55719 A41 1.75334 -0.00110 0.00000 -0.00605 -0.00561 1.74773 A42 1.64704 -0.00198 0.00000 -0.01336 -0.01312 1.63393 A43 2.03641 0.00060 0.00000 0.01597 0.01501 2.05142 A44 1.86768 0.00084 0.00000 0.00395 0.00346 1.87113 A45 1.91446 -0.00051 0.00000 -0.00307 -0.00331 1.91115 A46 1.39583 -0.00116 0.00000 -0.04611 -0.04556 1.35028 A47 2.30074 0.00030 0.00000 0.00668 0.00647 2.30721 A48 2.15175 0.00055 0.00000 0.02011 0.01977 2.17152 A49 1.74293 -0.00086 0.00000 -0.02130 -0.02100 1.72193 A50 1.57797 -0.00179 0.00000 -0.03171 -0.03164 1.54633 A51 1.88807 -0.00006 0.00000 0.00153 0.00119 1.88926 A52 2.01769 0.00090 0.00000 0.02689 0.02618 2.04387 A53 0.84329 0.00056 0.00000 0.00036 0.00039 0.84368 A54 0.95348 0.00023 0.00000 -0.00260 -0.00279 0.95069 A55 1.58919 -0.00137 0.00000 0.00171 0.00130 1.59048 A56 2.45603 -0.00024 0.00000 -0.03579 -0.03562 2.42041 A57 1.81618 -0.00035 0.00000 0.00496 0.00466 1.82085 A58 2.19209 0.00006 0.00000 0.01522 0.01484 2.20693 A59 1.53518 -0.00098 0.00000 -0.04338 -0.04235 1.49283 A60 2.16434 0.00099 0.00000 0.01528 0.01432 2.17866 D1 -2.97696 -0.00102 0.00000 -0.06948 -0.06945 -3.04641 D2 0.13782 -0.00155 0.00000 -0.07345 -0.07343 0.06439 D3 -2.13415 0.00194 0.00000 0.05890 0.05897 -2.07518 D4 -2.51420 0.00154 0.00000 0.05205 0.05219 -2.46202 D5 2.35583 0.00382 0.00000 0.11032 0.11043 2.46627 D6 -0.13565 0.00121 0.00000 0.05433 0.05415 -0.08150 D7 0.97763 0.00132 0.00000 0.05441 0.05446 1.03209 D8 0.59758 0.00092 0.00000 0.04757 0.04767 0.64526 D9 -0.81557 0.00320 0.00000 0.10584 0.10592 -0.70965 D10 2.97614 0.00059 0.00000 0.04985 0.04963 3.02577 D11 3.04196 0.00110 0.00000 0.06146 0.06139 3.10335 D12 1.40656 0.00144 0.00000 0.07264 0.07268 1.47925 D13 -0.08897 0.00133 0.00000 0.06438 0.06432 -0.02465 D14 -2.04667 0.00023 0.00000 0.00708 0.00780 -2.03887 D15 1.89350 -0.00143 0.00000 -0.03207 -0.03207 1.86144 D16 2.23378 -0.00139 0.00000 -0.02580 -0.02573 2.20805 D17 0.00055 -0.00068 0.00000 -0.02934 -0.02906 -0.02852 D18 -2.51467 -0.00334 0.00000 -0.08937 -0.08989 -2.60455 D19 -1.23617 -0.00115 0.00000 -0.02872 -0.02869 -1.26486 D20 -0.89589 -0.00110 0.00000 -0.02244 -0.02236 -0.91825 D21 -3.12913 -0.00040 0.00000 -0.02598 -0.02569 3.12837 D22 0.63885 -0.00305 0.00000 -0.08602 -0.08651 0.55233 D23 -2.61979 0.00083 0.00000 0.00925 0.00939 -2.61041 D24 -2.16922 0.00021 0.00000 0.00719 0.00714 -2.16208 D25 -2.70841 0.00037 0.00000 0.01068 0.01079 -2.69762 D26 -0.58030 -0.00020 0.00000 -0.00245 -0.00202 -0.58232 D27 -0.12973 -0.00082 0.00000 -0.00451 -0.00427 -0.13400 D28 -0.66893 -0.00067 0.00000 -0.00102 -0.00062 -0.66954 D29 2.58895 -0.00094 0.00000 -0.01768 -0.01804 2.57090 D30 -1.06441 0.00276 0.00000 0.04471 0.04439 -1.02001 D31 0.83667 0.00127 0.00000 0.01663 0.01646 0.85313 D32 0.77992 0.00189 0.00000 0.01959 0.02000 0.79992 D33 -1.66199 -0.00171 0.00000 -0.02780 -0.02799 -1.68998 D34 0.96784 0.00198 0.00000 0.03460 0.03445 1.00229 D35 2.86893 0.00050 0.00000 0.00651 0.00651 2.87543 D36 2.81217 0.00112 0.00000 0.00947 0.01005 2.82222 D37 -2.96637 0.00287 0.00000 0.03572 0.03584 -2.93052 D38 0.75902 -0.00193 0.00000 -0.03430 -0.03430 0.72471 D39 -1.15687 0.00051 0.00000 -0.00323 -0.00327 -1.16014 D40 -1.01245 -0.00016 0.00000 -0.00325 -0.00332 -1.01577 D41 1.28353 0.00323 0.00000 0.04667 0.04679 1.33032 D42 -1.27427 -0.00157 0.00000 -0.02335 -0.02335 -1.29763 D43 3.09303 0.00087 0.00000 0.00772 0.00767 3.10070 D44 -3.04574 0.00019 0.00000 0.00770 0.00763 -3.03811 D45 -2.05610 0.00066 0.00000 0.00707 0.00667 -2.04943 D46 -1.59354 0.00128 0.00000 0.02333 0.02313 -1.57041 D47 2.34219 0.00001 0.00000 0.00197 0.00161 2.34380 D48 -1.23631 -0.00160 0.00000 -0.04098 -0.04031 -1.27662 D49 0.51954 0.00069 0.00000 0.01150 0.01131 0.53086 D50 0.98211 0.00131 0.00000 0.02776 0.02777 1.00988 D51 -1.36535 0.00004 0.00000 0.00641 0.00626 -1.35909 D52 1.33933 -0.00157 0.00000 -0.03654 -0.03566 1.30367 D53 0.05159 -0.00066 0.00000 -0.00297 -0.00297 0.04862 D54 -2.96320 -0.00072 0.00000 0.02084 0.02123 -2.94197 D55 3.08429 -0.00105 0.00000 -0.03599 -0.03630 3.04799 D56 0.06950 -0.00111 0.00000 -0.01218 -0.01211 0.05740 D57 -2.60471 -0.00511 0.00000 -0.06350 -0.06384 -2.66855 D58 -0.06314 -0.00007 0.00000 0.00448 0.00498 -0.05815 D59 1.85471 -0.00195 0.00000 -0.04980 -0.04957 1.80514 D60 1.44673 -0.00228 0.00000 -0.05785 -0.05784 1.38888 D61 0.64664 -0.00472 0.00000 -0.03056 -0.03068 0.61596 D62 -3.09497 0.00031 0.00000 0.03742 0.03814 -3.05683 D63 -1.17713 -0.00156 0.00000 -0.01686 -0.01641 -1.19353 D64 -1.58511 -0.00189 0.00000 -0.02491 -0.02468 -1.60979 D65 -0.62660 0.00381 0.00000 0.04326 0.04352 -0.58308 D66 3.03498 0.00063 0.00000 -0.01153 -0.01261 3.02236 D67 1.11653 0.00248 0.00000 0.03910 0.03857 1.15510 D68 1.47228 0.00271 0.00000 0.04845 0.04810 1.52039 D69 2.64199 0.00375 0.00000 0.06694 0.06756 2.70955 D70 0.02038 0.00057 0.00000 0.01216 0.01143 0.03181 D71 -1.89807 0.00242 0.00000 0.06279 0.06261 -1.83546 D72 -1.54231 0.00265 0.00000 0.07214 0.07214 -1.47017 D73 0.76181 0.00153 0.00000 0.00828 0.00803 0.76984 D74 -1.20097 0.00128 0.00000 0.00773 0.00789 -1.19308 D75 2.83156 0.00240 0.00000 0.02223 0.02171 2.85327 D76 0.86879 0.00215 0.00000 0.02168 0.02157 0.89036 D77 -0.93511 -0.00143 0.00000 -0.00627 -0.00611 -0.94122 D78 -0.35721 -0.00054 0.00000 -0.00823 -0.00814 -0.36536 D79 1.01466 -0.00189 0.00000 -0.01043 -0.01062 1.00404 D80 -3.03707 -0.00166 0.00000 -0.02255 -0.02200 -3.05907 D81 -2.45917 -0.00077 0.00000 -0.02451 -0.02404 -2.48321 D82 -1.08729 -0.00212 0.00000 -0.02670 -0.02651 -1.11380 D83 0.08063 -0.00023 0.00000 -0.01451 -0.01462 0.06601 D84 -0.93998 0.00111 0.00000 0.00645 0.00622 -0.93376 D85 -1.76157 0.00089 0.00000 0.00655 0.00636 -1.75521 D86 -1.73701 0.00217 0.00000 0.01866 0.01915 -1.71786 D87 2.53069 0.00261 0.00000 0.05632 0.05680 2.58749 D88 1.96779 -0.00132 0.00000 -0.02093 -0.02088 1.94691 D89 0.94718 0.00002 0.00000 0.00004 -0.00004 0.94714 D90 0.12559 -0.00019 0.00000 0.00013 0.00010 0.12568 D91 0.15015 0.00108 0.00000 0.01225 0.01289 0.16304 D92 -1.86534 0.00153 0.00000 0.04991 0.05054 -1.81480 D93 2.04191 -0.00210 0.00000 -0.02573 -0.02620 2.01571 D94 1.02130 -0.00076 0.00000 -0.00477 -0.00536 1.01594 D95 0.19971 -0.00097 0.00000 -0.00467 -0.00523 0.19449 D96 0.22427 0.00030 0.00000 0.00745 0.00757 0.23184 D97 -1.79121 0.00075 0.00000 0.04510 0.04522 -1.74600 D98 -2.35734 -0.00309 0.00000 -0.07260 -0.07294 -2.43028 D99 2.90524 -0.00175 0.00000 -0.05164 -0.05211 2.85313 D100 2.08364 -0.00197 0.00000 -0.05154 -0.05197 2.03168 D101 2.10820 -0.00069 0.00000 -0.03942 -0.03917 2.06903 D102 0.09272 -0.00025 0.00000 -0.00177 -0.00152 0.09120 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.185032 0.001800 NO RMS Displacement 0.034726 0.001200 NO Predicted change in Energy=-8.253137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946050 -0.354858 2.644751 2 6 0 2.023255 1.791340 3.424284 3 8 0 1.454345 0.935420 2.480430 4 8 0 1.777217 2.959064 3.448568 5 8 0 1.674540 -1.238910 1.890250 6 6 0 4.669491 1.424272 1.976416 7 6 0 4.757013 -0.076464 1.640487 8 1 0 3.710132 1.819768 1.689937 9 1 0 5.408843 1.958334 1.390531 10 1 0 3.957291 -0.380514 0.983196 11 1 0 5.689591 -0.262041 1.118288 12 6 0 5.593846 -0.538473 3.928118 13 1 0 6.012178 -1.251868 4.611510 14 6 0 5.704917 0.830232 4.189706 15 1 0 6.246701 1.171938 5.050086 16 6 0 4.804046 -0.952007 2.886223 17 1 0 4.650948 -2.004770 2.727643 18 6 0 4.970988 1.712548 3.443935 19 1 0 4.973964 2.752473 3.720329 20 6 0 2.837789 -0.339813 3.843268 21 1 0 2.807025 -1.187038 4.491992 22 6 0 2.922020 0.964509 4.271415 23 1 0 3.045198 1.265846 5.288598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.284688 0.000000 3 O 1.390537 1.395392 0.000000 4 O 3.414191 1.193609 2.266423 0.000000 5 O 1.193540 3.414276 2.263738 4.479050 0.000000 6 C 3.321010 3.038688 3.290923 3.589996 4.008702 7 C 2.997926 3.760859 3.554860 4.621988 3.303831 8 H 2.958487 2.419570 2.548631 2.850778 3.679574 9 H 4.349122 3.953005 4.227563 4.292515 4.941367 10 H 2.608929 3.796888 3.199708 4.688663 2.602026 11 H 4.043860 4.793330 4.607240 5.577849 4.203669 12 C 3.871325 4.293134 4.626406 5.198980 4.472636 13 H 4.605015 5.155785 5.486308 6.084347 5.120598 14 C 4.233250 3.881267 4.582581 4.528580 5.080628 15 H 5.158715 4.567755 5.442954 5.072965 6.058169 16 C 2.929682 3.943128 3.866206 4.977389 3.296677 17 H 3.169472 4.669104 4.350184 5.780805 3.185400 18 C 3.750082 2.948851 3.728143 3.428411 4.689522 19 H 4.469970 3.117387 4.150512 3.214922 5.492406 20 C 1.493944 2.319661 2.323245 3.487577 2.444545 21 H 2.201386 3.259606 3.221949 4.397658 2.838005 22 C 2.310688 1.486289 2.315716 2.442519 3.475803 23 H 3.290097 2.190018 3.244350 2.803654 4.438612 6 7 8 9 10 6 C 0.000000 7 C 1.540363 0.000000 8 H 1.076502 2.166588 0.000000 9 H 1.084032 2.151224 1.730453 0.000000 10 H 2.179672 1.078904 2.324180 2.782650 0.000000 11 H 2.149567 1.084819 2.928988 2.254551 1.741595 12 C 2.918209 2.479314 3.757544 3.564775 3.372808 13 H 3.988515 3.432782 4.823894 4.587386 4.259869 14 C 2.514686 2.866904 3.347715 3.032434 3.847313 15 H 3.463916 3.924671 4.259632 3.835722 4.918445 16 C 2.548049 1.523366 3.210994 3.327605 2.159886 17 H 3.510415 2.216195 4.072966 4.250702 2.482431 18 C 1.525653 2.549270 2.162814 2.113906 3.385813 19 H 2.213155 3.517910 2.567041 2.499546 4.282654 20 C 3.154721 2.933430 3.172003 4.231751 3.071637 21 H 4.076253 3.628623 4.208086 5.126585 3.779582 22 C 2.920969 3.372329 2.831362 3.933379 3.700440 23 H 3.692422 4.247449 3.701260 4.610996 4.698820 11 12 13 14 15 11 H 0.000000 12 C 2.825018 0.000000 13 H 3.645054 1.072827 0.000000 14 C 3.259893 1.397899 2.146501 0.000000 15 H 4.222049 2.147217 2.474305 1.072635 0.000000 16 C 2.094239 1.371255 2.127467 2.384746 3.357782 17 H 2.589577 2.116653 2.443105 3.359422 4.246368 18 C 3.134330 2.385263 3.351875 1.368688 2.121184 19 H 4.045989 3.355258 4.231647 2.109411 2.426150 20 C 3.945166 2.764510 3.390985 3.115998 3.919500 21 H 4.532845 2.916326 3.208035 3.543802 4.208041 22 C 4.371051 3.084715 3.817993 2.787333 3.420945 23 H 5.169017 3.406183 3.949721 2.910572 3.211749 16 17 18 19 20 16 C 0.000000 17 H 1.075591 0.000000 18 C 2.727410 3.799204 0.000000 19 H 3.801022 4.870433 1.076032 0.000000 20 C 2.270877 2.702636 2.987004 3.760397 0.000000 21 H 2.573291 2.679862 3.766796 4.561889 1.067510 22 C 3.022220 3.766835 2.332929 2.776866 1.375377 23 H 3.712657 4.453521 2.703885 2.896492 2.170286 21 22 23 21 H 0.000000 22 C 2.165879 0.000000 23 H 2.589971 1.068007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324802 1.240122 -0.224941 2 6 0 -1.650985 -1.020420 -0.167025 3 8 0 -2.109116 0.214992 0.292314 4 8 0 -2.149781 -2.048217 0.178719 5 8 0 -1.468503 2.378104 0.105036 6 6 0 0.841302 -0.579548 1.514571 7 6 0 1.228591 0.896956 1.308024 8 1 0 -0.207297 -0.666347 1.742089 9 1 0 1.375011 -0.964752 2.375906 10 1 0 0.452933 1.560478 1.657489 11 1 0 2.118315 1.107944 1.891727 12 6 0 2.385441 0.297173 -0.801231 13 1 0 3.023699 0.611865 -1.604072 14 6 0 2.212364 -1.064555 -0.536917 15 1 0 2.751230 -1.796524 -1.106470 16 6 0 1.603326 1.205956 -0.135837 17 1 0 1.675429 2.248451 -0.390597 18 6 0 1.223782 -1.455264 0.325266 19 1 0 1.021652 -2.505895 0.439996 20 6 0 -0.337594 0.615771 -1.156324 21 1 0 -0.107815 1.141260 -2.056680 22 6 0 -0.504522 -0.746861 -1.072478 23 1 0 -0.345382 -1.431496 -1.876586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152431 0.8600216 0.6630652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.3943208379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.596609767 A.U. after 14 cycles Convg = 0.9032D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002564329 -0.004986255 -0.003401409 2 6 0.003107790 0.006456758 -0.000427508 3 8 0.005776781 0.001788084 -0.004533449 4 8 -0.000754425 -0.005809377 0.001456942 5 8 -0.001845831 0.002034660 0.003985609 6 6 -0.004028113 0.003410014 0.004054622 7 6 -0.001037921 -0.006038159 0.000708310 8 1 -0.000724850 0.002707245 -0.000608544 9 1 0.000264586 0.000865177 0.000844239 10 1 -0.000615548 -0.000682204 0.000112871 11 1 -0.000433922 -0.001407047 -0.000732491 12 6 0.002276802 0.001292455 -0.001534184 13 1 -0.002499693 0.000345413 0.001982227 14 6 0.002568423 -0.002682609 -0.001802025 15 1 -0.003626363 -0.000736032 0.002547808 16 6 0.000933584 -0.000765488 0.000463221 17 1 -0.003138848 0.001580319 0.001075905 18 6 -0.000172268 0.004034539 -0.000819581 19 1 -0.004048153 -0.001441196 0.000494780 20 6 -0.007144918 0.000274776 0.000886158 21 1 0.008474898 -0.001744635 -0.003568623 22 6 -0.004508466 0.000073074 0.002116148 23 1 0.008612126 0.001430486 -0.003301026 ------------------------------------------------------------------- Cartesian Forces: Max 0.008612126 RMS 0.003107294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006069257 RMS 0.001903625 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04094 0.00042 0.00117 0.00268 0.00422 Eigenvalues --- 0.00621 0.00639 0.00902 0.01334 0.01479 Eigenvalues --- 0.01647 0.01789 0.01830 0.02262 0.02419 Eigenvalues --- 0.02775 0.03153 0.03310 0.03447 0.03710 Eigenvalues --- 0.04474 0.04860 0.05138 0.05523 0.06394 Eigenvalues --- 0.06484 0.07162 0.08099 0.08409 0.09239 Eigenvalues --- 0.11799 0.13928 0.14354 0.14640 0.16821 Eigenvalues --- 0.17536 0.18876 0.20044 0.20397 0.21732 Eigenvalues --- 0.22751 0.24764 0.25382 0.29022 0.30143 Eigenvalues --- 0.30725 0.31564 0.32916 0.33405 0.39196 Eigenvalues --- 0.40060 0.40175 0.40237 0.40773 0.42092 Eigenvalues --- 0.43231 0.44943 0.51170 0.54179 0.55998 Eigenvalues --- 0.65999 0.80199 1.29925 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44430 0.39227 0.29210 0.26455 0.25291 R27 D69 D57 D5 D98 1 0.22051 0.14261 -0.13596 0.11924 -0.11566 RFO step: Lambda0=4.217829499D-06 Lambda=-1.07263040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.03243433 RMS(Int)= 0.00066421 Iteration 2 RMS(Cart)= 0.00070752 RMS(Int)= 0.00026354 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00026354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62773 0.00370 0.00000 0.00971 0.00977 2.63750 R2 2.25546 -0.00361 0.00000 -0.00451 -0.00451 2.25096 R3 2.82314 -0.00070 0.00000 -0.01101 -0.01074 2.81241 R4 2.63691 0.00204 0.00000 0.00040 0.00017 2.63707 R5 2.25559 -0.00295 0.00000 -0.00835 -0.00855 2.24705 R6 4.57232 -0.00063 0.00000 -0.06193 -0.06168 4.51065 R7 2.80868 -0.00120 0.00000 -0.01412 -0.01431 2.79437 R8 5.38719 -0.00396 0.00000 -0.06149 -0.06138 5.32581 R9 2.03429 -0.00226 0.00000 0.00004 0.00026 2.03456 R10 2.04852 0.00015 0.00000 0.00026 0.00026 2.04878 R11 2.88307 -0.00358 0.00000 -0.00831 -0.00838 2.87469 R12 2.03883 0.00058 0.00000 0.00111 0.00111 2.03995 R13 2.05001 0.00022 0.00000 0.00069 0.00069 2.05070 R14 2.87874 -0.00468 0.00000 -0.01271 -0.01271 2.86604 R15 5.35050 0.00182 0.00000 0.02647 0.02607 5.37657 R16 2.02735 0.00006 0.00000 0.00017 0.00017 2.02752 R17 2.64165 0.00342 0.00000 -0.00561 -0.00554 2.63610 R18 2.59130 0.00271 0.00000 -0.00492 -0.00491 2.58638 R19 2.02699 -0.00002 0.00000 0.00058 0.00058 2.02756 R20 2.58644 0.00342 0.00000 0.00471 0.00476 2.59120 R21 2.03257 -0.00227 0.00000 -0.00188 -0.00178 2.03080 R22 4.29133 -0.00032 0.00000 -0.01808 -0.01815 4.27318 R23 4.86281 -0.00415 0.00000 -0.09729 -0.09718 4.76564 R24 5.10724 -0.00027 0.00000 -0.05596 -0.05607 5.05117 R25 2.03341 -0.00049 0.00000 -0.00354 -0.00359 2.02982 R26 4.40860 -0.00156 0.00000 -0.07566 -0.07571 4.33289 R27 5.10960 -0.00338 0.00000 -0.15366 -0.15360 4.95600 R28 5.24752 -0.00185 0.00000 -0.11047 -0.11041 5.13710 R29 2.01730 0.00025 0.00000 -0.00487 -0.00481 2.01249 R30 2.59909 0.00229 0.00000 -0.00040 -0.00034 2.59875 R31 2.01824 -0.00059 0.00000 -0.00545 -0.00538 2.01286 A1 2.13194 0.00045 0.00000 -0.00307 -0.00297 2.12896 A2 1.87185 -0.00143 0.00000 0.00023 0.00001 1.87186 A3 2.27889 0.00100 0.00000 0.00307 0.00318 2.28207 A4 2.12917 0.00150 0.00000 0.00488 0.00498 2.13415 A5 1.37617 0.00048 0.00000 -0.03832 -0.03859 1.33758 A6 1.86590 -0.00197 0.00000 0.00024 0.00012 1.86601 A7 2.28802 0.00048 0.00000 -0.00510 -0.00507 2.28294 A8 1.92310 0.00152 0.00000 -0.00223 -0.00328 1.91983 A9 1.85771 0.00028 0.00000 -0.00571 -0.00596 1.85175 A10 1.94193 0.00149 0.00000 0.01757 0.01767 1.95960 A11 1.86711 -0.00108 0.00000 -0.00429 -0.00402 1.86309 A12 1.87103 0.00012 0.00000 -0.00289 -0.00289 1.86814 A13 1.93811 -0.00142 0.00000 -0.00108 -0.00108 1.93703 A14 1.84292 -0.00049 0.00000 0.00659 0.00659 1.84951 A15 2.01113 -0.00165 0.00000 -0.04951 -0.04967 1.96146 A16 2.19803 -0.00136 0.00000 -0.04192 -0.04193 2.15609 A17 0.88865 -0.00047 0.00000 -0.00211 -0.00229 0.88636 A18 1.46505 -0.00117 0.00000 -0.04356 -0.04336 1.42169 A19 2.09543 -0.00251 0.00000 -0.00976 -0.01003 2.08540 A20 2.10372 -0.00162 0.00000 -0.00389 -0.00419 2.09953 A21 2.07513 0.00384 0.00000 0.00850 0.00834 2.08347 A22 2.09688 -0.00173 0.00000 -0.01290 -0.01328 2.08360 A23 2.07900 0.00291 0.00000 0.01775 0.01755 2.09655 A24 2.09733 -0.00152 0.00000 -0.01107 -0.01142 2.08591 A25 2.05533 0.00409 0.00000 0.01103 0.01065 2.06598 A26 2.02371 -0.00432 0.00000 0.00445 0.00365 2.02736 A27 1.73449 0.00162 0.00000 -0.02550 -0.02530 1.70919 A28 2.13983 0.00130 0.00000 -0.01845 -0.01854 2.12129 A29 2.08194 0.00134 0.00000 0.01260 0.01211 2.09405 A30 1.66814 -0.00426 0.00000 -0.00598 -0.00599 1.66215 A31 1.57119 -0.00323 0.00000 -0.00390 -0.00373 1.56747 A32 1.46273 -0.00008 0.00000 -0.02970 -0.02956 1.43317 A33 2.10398 0.00053 0.00000 -0.01243 -0.01230 2.09168 A34 2.01555 -0.00142 0.00000 0.01788 0.01771 2.03326 A35 1.67803 0.00100 0.00000 0.00390 0.00375 1.68178 A36 2.07632 0.00113 0.00000 0.01859 0.01848 2.09480 A37 2.07324 0.00198 0.00000 0.00623 0.00597 2.07922 A38 1.64185 -0.00324 0.00000 -0.00828 -0.00825 1.63360 A39 1.47433 -0.00260 0.00000 -0.01061 -0.01072 1.46361 A40 1.55719 -0.00032 0.00000 -0.03359 -0.03324 1.52395 A41 1.74773 -0.00156 0.00000 -0.01042 -0.01025 1.73748 A42 1.63393 -0.00058 0.00000 -0.00635 -0.00592 1.62801 A43 2.05142 0.00105 0.00000 0.02236 0.02144 2.07286 A44 1.87113 0.00001 0.00000 0.00043 -0.00008 1.87105 A45 1.91115 0.00299 0.00000 -0.00337 -0.00335 1.90781 A46 1.35028 -0.00224 0.00000 -0.04784 -0.04752 1.30275 A47 2.30721 0.00232 0.00000 0.00224 0.00223 2.30944 A48 2.17152 -0.00049 0.00000 0.01651 0.01584 2.18735 A49 1.72193 -0.00123 0.00000 -0.02855 -0.02859 1.69334 A50 1.54633 -0.00121 0.00000 -0.02735 -0.02712 1.51921 A51 1.88926 0.00194 0.00000 0.00449 0.00434 1.89360 A52 2.04387 0.00009 0.00000 0.02095 0.01995 2.06381 A53 0.84368 -0.00084 0.00000 0.00377 0.00364 0.84732 A54 0.95069 -0.00101 0.00000 0.01020 0.01022 0.96091 A55 1.59048 0.00357 0.00000 0.01760 0.01730 1.60779 A56 2.42041 -0.00204 0.00000 -0.03827 -0.03785 2.38256 A57 1.82085 0.00185 0.00000 0.02204 0.02206 1.84290 A58 2.20693 0.00198 0.00000 0.03247 0.03256 2.23949 A59 1.49283 -0.00105 0.00000 -0.05357 -0.05304 1.43979 A60 2.17866 -0.00180 0.00000 0.00805 0.00765 2.18631 D1 -3.04641 -0.00283 0.00000 -0.06756 -0.06733 -3.11374 D2 0.06439 -0.00202 0.00000 -0.06018 -0.05997 0.00442 D3 -2.07518 -0.00168 0.00000 0.04511 0.04510 -2.03008 D4 -2.46202 -0.00137 0.00000 0.03774 0.03769 -2.42433 D5 2.46627 0.00151 0.00000 0.09616 0.09642 2.56268 D6 -0.08150 0.00096 0.00000 0.03717 0.03713 -0.04437 D7 1.03209 -0.00079 0.00000 0.05318 0.05318 1.08527 D8 0.64526 -0.00049 0.00000 0.04580 0.04576 0.69102 D9 -0.70965 0.00239 0.00000 0.10422 0.10450 -0.60515 D10 3.02577 0.00184 0.00000 0.04524 0.04521 3.07098 D11 3.10335 0.00320 0.00000 0.06076 0.06044 -3.11939 D12 1.47925 0.00427 0.00000 0.08550 0.08572 1.56497 D13 -0.02465 0.00236 0.00000 0.05925 0.05898 0.03432 D14 -2.03887 0.00217 0.00000 0.00693 0.00806 -2.03081 D15 1.86144 0.00026 0.00000 -0.02077 -0.02086 1.84058 D16 2.20805 0.00030 0.00000 -0.00952 -0.00930 2.19875 D17 -0.02852 -0.00178 0.00000 -0.03458 -0.03455 -0.06307 D18 -2.60455 -0.00151 0.00000 -0.08556 -0.08624 -2.69079 D19 -1.26486 -0.00069 0.00000 -0.02259 -0.02261 -1.28747 D20 -0.91825 -0.00065 0.00000 -0.01133 -0.01105 -0.92930 D21 3.12837 -0.00274 0.00000 -0.03640 -0.03631 3.09207 D22 0.55233 -0.00246 0.00000 -0.08738 -0.08799 0.46434 D23 -2.61041 0.00068 0.00000 -0.01372 -0.01375 -2.62416 D24 -2.16208 -0.00015 0.00000 -0.02581 -0.02523 -2.18731 D25 -2.69762 0.00066 0.00000 -0.01209 -0.01221 -2.70983 D26 -0.58232 0.00033 0.00000 -0.01300 -0.01286 -0.59518 D27 -0.13400 -0.00050 0.00000 -0.02509 -0.02433 -0.15833 D28 -0.66954 0.00031 0.00000 -0.01137 -0.01131 -0.68085 D29 2.57090 -0.00278 0.00000 0.02717 0.02726 2.59816 D30 -1.02001 0.00025 0.00000 0.05644 0.05666 -0.96335 D31 0.85313 0.00032 0.00000 0.03696 0.03706 0.89019 D32 0.79992 -0.00044 0.00000 0.03670 0.03719 0.83711 D33 -1.68998 -0.00228 0.00000 0.02712 0.02710 -1.66289 D34 1.00229 0.00074 0.00000 0.05639 0.05650 1.05879 D35 2.87543 0.00082 0.00000 0.03692 0.03689 2.91233 D36 2.82222 0.00006 0.00000 0.03666 0.03703 2.85925 D37 -2.93052 0.00134 0.00000 0.05203 0.05218 -2.87835 D38 0.72471 -0.00117 0.00000 -0.00591 -0.00586 0.71885 D39 -1.16014 -0.00157 0.00000 0.03356 0.03347 -1.12667 D40 -1.01577 0.00132 0.00000 0.04150 0.04139 -0.97438 D41 1.33032 0.00218 0.00000 0.05227 0.05241 1.38273 D42 -1.29763 -0.00033 0.00000 -0.00568 -0.00562 -1.30325 D43 3.10070 -0.00073 0.00000 0.03380 0.03371 3.13441 D44 -3.03811 0.00216 0.00000 0.04174 0.04163 -2.99649 D45 -2.04943 -0.00065 0.00000 0.01647 0.01634 -2.03309 D46 -1.57041 -0.00016 0.00000 0.02493 0.02485 -1.54556 D47 2.34380 -0.00009 0.00000 0.00378 0.00328 2.34708 D48 -1.27662 -0.00054 0.00000 -0.01587 -0.01592 -1.29254 D49 0.53086 -0.00065 0.00000 0.01083 0.01085 0.54171 D50 1.00988 -0.00016 0.00000 0.01929 0.01936 1.02924 D51 -1.35909 -0.00009 0.00000 -0.00186 -0.00221 -1.36130 D52 1.30367 -0.00054 0.00000 -0.02152 -0.02141 1.28226 D53 0.04862 0.00024 0.00000 -0.01037 -0.01044 0.03819 D54 -2.94197 0.00299 0.00000 0.03735 0.03725 -2.90472 D55 3.04799 -0.00226 0.00000 -0.05155 -0.05158 2.99642 D56 0.05740 0.00049 0.00000 -0.00383 -0.00389 0.05351 D57 -2.66855 -0.00039 0.00000 -0.05381 -0.05397 -2.72253 D58 -0.05815 0.00054 0.00000 0.00365 0.00378 -0.05437 D59 1.80514 -0.00078 0.00000 -0.02354 -0.02370 1.78144 D60 1.38888 -0.00147 0.00000 -0.03354 -0.03346 1.35542 D61 0.61596 0.00219 0.00000 -0.01194 -0.01202 0.60394 D62 -3.05683 0.00312 0.00000 0.04552 0.04574 -3.01109 D63 -1.19353 0.00180 0.00000 0.01832 0.01826 -1.17528 D64 -1.60979 0.00111 0.00000 0.00833 0.00849 -1.60129 D65 -0.58308 -0.00057 0.00000 -0.00162 -0.00166 -0.58474 D66 3.02236 -0.00283 0.00000 -0.03454 -0.03460 2.98776 D67 1.15510 -0.00128 0.00000 -0.00423 -0.00427 1.15082 D68 1.52039 -0.00074 0.00000 0.01081 0.01070 1.53109 D69 2.70955 0.00220 0.00000 0.04627 0.04625 2.75580 D70 0.03181 -0.00006 0.00000 0.01335 0.01331 0.04512 D71 -1.83546 0.00148 0.00000 0.04366 0.04364 -1.79182 D72 -1.47017 0.00203 0.00000 0.05870 0.05862 -1.41155 D73 0.76984 -0.00576 0.00000 -0.02461 -0.02473 0.74511 D74 -1.19308 -0.00607 0.00000 -0.01917 -0.01890 -1.21197 D75 2.85327 -0.00224 0.00000 -0.01989 -0.02006 2.83322 D76 0.89036 -0.00255 0.00000 -0.01446 -0.01422 0.87614 D77 -0.94122 0.00112 0.00000 -0.00230 -0.00178 -0.94300 D78 -0.36536 0.00038 0.00000 -0.00656 -0.00624 -0.37160 D79 1.00404 0.00327 0.00000 -0.00124 -0.00132 1.00272 D80 -3.05907 0.00099 0.00000 0.01116 0.01157 -3.04750 D81 -2.48321 0.00025 0.00000 0.00690 0.00711 -2.47610 D82 -1.11380 0.00313 0.00000 0.01222 0.01202 -1.10178 D83 0.06601 0.00064 0.00000 -0.00112 -0.00122 0.06479 D84 -0.93376 0.00048 0.00000 0.02518 0.02513 -0.90862 D85 -1.75521 0.00058 0.00000 0.02003 0.02005 -1.73516 D86 -1.71786 -0.00033 0.00000 0.01564 0.01559 -1.70227 D87 2.58749 0.00126 0.00000 0.05989 0.05989 2.64738 D88 1.94691 0.00016 0.00000 -0.01437 -0.01446 1.93245 D89 0.94714 0.00000 0.00000 0.01194 0.01189 0.95903 D90 0.12568 0.00010 0.00000 0.00679 0.00681 0.13250 D91 0.16304 -0.00081 0.00000 0.00240 0.00235 0.16539 D92 -1.81480 0.00078 0.00000 0.04665 0.04665 -1.76814 D93 2.01571 0.00139 0.00000 -0.00874 -0.00875 2.00696 D94 1.01594 0.00123 0.00000 0.01757 0.01761 1.03355 D95 0.19449 0.00133 0.00000 0.01242 0.01252 0.20701 D96 0.23184 0.00042 0.00000 0.00803 0.00806 0.23990 D97 -1.74600 0.00201 0.00000 0.05228 0.05237 -1.69363 D98 -2.43028 -0.00064 0.00000 -0.06716 -0.06732 -2.49760 D99 2.85313 -0.00080 0.00000 -0.04086 -0.04096 2.81217 D100 2.03168 -0.00071 0.00000 -0.04601 -0.04604 1.98563 D101 2.06903 -0.00162 0.00000 -0.05040 -0.05051 2.01853 D102 0.09120 -0.00003 0.00000 -0.00615 -0.00620 0.08499 Item Value Threshold Converged? Maximum Force 0.006069 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.160213 0.001800 NO RMS Displacement 0.032298 0.001200 NO Predicted change in Energy=-5.773043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979799 -0.359029 2.632062 2 6 0 2.070452 1.789918 3.407516 3 8 0 1.539126 0.949518 2.428340 4 8 0 1.817541 2.950895 3.453291 5 8 0 1.676047 -1.248194 1.899961 6 6 0 4.655680 1.450047 1.988036 7 6 0 4.719833 -0.099147 1.642818 8 1 0 3.709835 1.857320 1.673930 9 1 0 5.413170 1.972225 1.414489 10 1 0 3.889885 -0.401705 1.022373 11 1 0 5.626070 -0.292524 1.078048 12 6 0 5.593961 -0.529546 3.922474 13 1 0 5.995621 -1.231707 4.627304 14 6 0 5.684608 0.837081 4.187126 15 1 0 6.186406 1.169085 5.075480 16 6 0 4.811109 -0.962264 2.886562 17 1 0 4.637532 -2.013637 2.747414 18 6 0 4.945681 1.730340 3.454818 19 1 0 4.915965 2.759468 3.761047 20 6 0 2.853355 -0.347983 3.836929 21 1 0 2.863591 -1.203996 4.470400 22 6 0 2.943776 0.956802 4.261814 23 1 0 3.108346 1.266022 5.267730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286377 0.000000 3 O 1.395705 1.395480 0.000000 4 O 3.414139 1.189087 2.265734 0.000000 5 O 1.191156 3.414440 2.264480 4.479420 0.000000 6 C 3.293609 2.968811 3.187052 3.529101 4.020755 7 C 2.924710 3.701614 3.440006 4.582998 3.263597 8 H 2.970394 2.386931 2.470873 2.818299 3.719086 9 H 4.324959 3.896044 4.133043 4.247713 4.957104 10 H 2.498269 3.715166 3.054278 4.630756 2.527407 11 H 3.964174 4.733435 4.479851 5.537729 4.146267 12 C 3.841407 4.249731 4.567467 5.157030 4.467334 13 H 4.568302 5.101476 5.427111 6.027340 5.108561 14 C 4.192197 3.818091 4.504552 4.467766 5.064392 15 H 5.099114 4.484264 5.352829 4.989322 6.022500 16 C 2.906025 3.918814 3.817165 4.959380 3.299054 17 H 3.132822 4.636018 4.299094 5.753016 3.174031 18 C 3.720060 2.876236 3.642521 3.357830 4.688258 19 H 4.429525 3.026872 4.056484 3.119549 5.479239 20 C 1.488262 2.316885 2.322677 3.478892 2.438909 21 H 2.207837 3.274495 3.249899 4.403619 2.831850 22 C 2.305808 1.478717 2.309701 2.428687 3.470950 23 H 3.295626 2.193648 3.259564 2.792340 4.440116 6 7 8 9 10 6 C 0.000000 7 C 1.588487 0.000000 8 H 1.076642 2.202005 0.000000 9 H 1.084167 2.196232 1.726808 0.000000 10 H 2.224395 1.079494 2.357994 2.847753 0.000000 11 H 2.192324 1.085184 2.940894 2.299480 1.740505 12 C 2.922534 2.479148 3.781932 3.547045 3.366126 13 H 3.994118 3.437657 4.846579 4.574561 4.256590 14 C 2.504080 2.877641 3.355111 3.008280 3.843343 15 H 3.457510 3.942388 4.263522 3.826981 4.916205 16 C 2.578904 1.516642 3.260879 3.337769 2.153620 17 H 3.545996 2.211827 4.122777 4.273804 2.476503 18 C 1.521221 2.584836 2.171405 2.107130 3.402515 19 H 2.219436 3.563291 2.573845 2.524539 4.306528 20 C 3.146378 2.891329 3.205539 4.219507 2.999835 21 H 4.051871 3.558307 4.231788 5.091889 3.685898 22 C 2.888593 3.335948 2.845157 3.903364 3.637944 23 H 3.631047 4.195303 3.691452 4.545152 4.627653 11 12 13 14 15 11 H 0.000000 12 C 2.854464 0.000000 13 H 3.689966 1.072915 0.000000 14 C 3.308444 1.394965 2.137843 0.000000 15 H 4.292987 2.136765 2.449707 1.072940 0.000000 16 C 2.093665 1.368655 2.122699 2.385815 3.350441 17 H 2.593496 2.120860 2.447408 3.360913 4.236582 18 C 3.194361 2.397093 3.354225 1.371204 2.116826 19 H 4.125213 3.362045 4.224398 2.113747 2.423030 20 C 3.911835 2.747946 3.358497 3.089177 3.865843 21 H 4.468794 2.865315 3.136080 3.493477 4.127801 22 C 4.346479 3.057428 3.773184 2.744462 3.349891 23 H 5.130442 3.348442 3.871066 2.826450 3.085581 16 17 18 19 20 16 C 0.000000 17 H 1.074652 0.000000 18 C 2.755203 3.822661 0.000000 19 H 3.824527 4.887484 1.074133 0.000000 20 C 2.261270 2.672963 2.973764 3.730465 0.000000 21 H 2.521866 2.602127 3.738561 4.519344 1.064964 22 C 3.010160 3.739749 2.292865 2.718437 1.375197 23 H 3.678943 4.409825 2.622603 2.787106 2.171917 21 22 23 21 H 0.000000 22 C 2.172323 0.000000 23 H 2.607035 1.065161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302181 1.240891 -0.230777 2 6 0 -1.611951 -1.023779 -0.177559 3 8 0 -2.051564 0.202139 0.323669 4 8 0 -2.116056 -2.054710 0.133867 5 8 0 -1.480935 2.379022 0.071810 6 6 0 0.791361 -0.607669 1.515009 7 6 0 1.165636 0.921898 1.306120 8 1 0 -0.253386 -0.700098 1.758151 9 1 0 1.334385 -0.991249 2.371403 10 1 0 0.358022 1.572191 1.606426 11 1 0 2.016945 1.160841 1.935249 12 6 0 2.384108 0.299480 -0.761270 13 1 0 3.017825 0.602601 -1.572236 14 6 0 2.191348 -1.059326 -0.511431 15 1 0 2.707644 -1.783363 -1.111771 16 6 0 1.601487 1.218346 -0.115975 17 1 0 1.657266 2.256574 -0.387728 18 6 0 1.184837 -1.469287 0.324671 19 1 0 0.957968 -2.516799 0.395472 20 6 0 -0.315139 0.626043 -1.159557 21 1 0 -0.033002 1.161817 -2.035625 22 6 0 -0.474604 -0.737449 -1.078147 23 1 0 -0.264642 -1.429001 -1.860605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2111819 0.8836026 0.6737184 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0513257320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.600396398 A.U. after 14 cycles Convg = 0.6394D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337307 -0.000817951 -0.000169192 2 6 0.001592106 -0.000892235 -0.000670269 3 8 0.004757035 -0.000540726 -0.001806497 4 8 -0.002385553 0.003549000 0.000330814 5 8 -0.002068725 -0.001046126 0.000518542 6 6 -0.001419617 -0.012121903 -0.003691490 7 6 0.000406519 0.011907633 0.002103918 8 1 -0.000243988 0.001713576 0.000246451 9 1 0.001190189 -0.002065189 -0.000329750 10 1 0.000409089 0.001337391 0.000104814 11 1 -0.000326276 0.001027557 -0.000383084 12 6 0.002661169 -0.000378761 -0.000158957 13 1 -0.001201941 0.000169523 0.001140034 14 6 0.002758460 0.001952150 0.001290224 15 1 -0.001834725 -0.000536128 0.001581872 16 6 -0.001866502 0.002608413 0.000117437 17 1 -0.001424248 0.000758828 0.000793640 18 6 -0.001454045 -0.005569357 -0.000891268 19 1 -0.003054393 -0.000135953 -0.000388325 20 6 -0.005034719 0.001589608 0.000519968 21 1 0.004674372 -0.001456958 -0.002082481 22 6 -0.000601787 -0.002375405 0.003291139 23 1 0.004804885 0.001323015 -0.001467539 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121903 RMS 0.002854977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010687064 RMS 0.002787229 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04089 -0.00281 0.00111 0.00155 0.00419 Eigenvalues --- 0.00632 0.00657 0.00959 0.01281 0.01481 Eigenvalues --- 0.01628 0.01788 0.01857 0.02256 0.02478 Eigenvalues --- 0.02755 0.03147 0.03304 0.03450 0.03705 Eigenvalues --- 0.04469 0.04969 0.05196 0.05749 0.06361 Eigenvalues --- 0.06405 0.07054 0.08091 0.08370 0.09173 Eigenvalues --- 0.11772 0.13816 0.14262 0.14479 0.16751 Eigenvalues --- 0.17446 0.18818 0.20055 0.20371 0.21683 Eigenvalues --- 0.22615 0.24708 0.25176 0.28928 0.30001 Eigenvalues --- 0.30675 0.31463 0.32828 0.33311 0.39248 Eigenvalues --- 0.40069 0.40175 0.40237 0.40772 0.42155 Eigenvalues --- 0.43167 0.44942 0.51218 0.54188 0.56038 Eigenvalues --- 0.66007 0.79828 1.31906 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44387 0.39778 0.29423 0.27187 0.25792 R27 D69 D57 D87 D5 1 0.23010 0.14045 -0.13440 0.11226 0.11216 RFO step: Lambda0=1.391844874D-05 Lambda=-1.07715607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03493396 RMS(Int)= 0.00107977 Iteration 2 RMS(Cart)= 0.00123530 RMS(Int)= 0.00038192 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00038192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63750 -0.00467 0.00000 -0.01052 -0.01043 2.62707 R2 2.25096 0.00099 0.00000 0.00213 0.00213 2.25309 R3 2.81241 0.00004 0.00000 -0.00777 -0.00775 2.80466 R4 2.63707 -0.00208 0.00000 -0.00735 -0.00732 2.62975 R5 2.24705 0.00153 0.00000 0.00652 0.00663 2.25367 R6 4.51065 -0.00173 0.00000 -0.02461 -0.02427 4.48638 R7 2.79437 0.00174 0.00000 0.00952 0.00953 2.80390 R8 5.32581 0.00390 0.00000 -0.02809 -0.02822 5.29759 R9 2.03456 0.00405 0.00000 0.00334 0.00348 2.03804 R10 2.04878 0.00001 0.00000 0.00068 0.00068 2.04946 R11 2.87469 0.00569 0.00000 0.00758 0.00785 2.88254 R12 2.03995 -0.00075 0.00000 -0.00061 -0.00061 2.03934 R13 2.05070 -0.00026 0.00000 -0.00111 -0.00111 2.04959 R14 2.86604 0.00660 0.00000 0.01253 0.01253 2.87856 R15 5.37657 -0.00228 0.00000 0.02532 0.02484 5.40140 R16 2.02752 0.00019 0.00000 -0.00011 -0.00011 2.02741 R17 2.63610 -0.00754 0.00000 0.00409 0.00424 2.64034 R18 2.58638 -0.00283 0.00000 0.00630 0.00645 2.59284 R19 2.02756 0.00029 0.00000 -0.00035 -0.00035 2.02721 R20 2.59120 -0.00207 0.00000 -0.00100 -0.00101 2.59019 R21 2.03080 0.00396 0.00000 -0.00087 -0.00058 2.03022 R22 4.27318 -0.00179 0.00000 0.03224 0.03214 4.30533 R23 4.76564 0.00021 0.00000 -0.03910 -0.03909 4.72655 R24 5.05117 -0.00458 0.00000 -0.03014 -0.03038 5.02078 R25 2.02982 0.00131 0.00000 0.00187 0.00209 2.03191 R26 4.33289 -0.00094 0.00000 -0.08317 -0.08292 4.24997 R27 4.95600 -0.00174 0.00000 -0.17113 -0.17117 4.78483 R28 5.13710 -0.00281 0.00000 -0.15112 -0.15134 4.98576 R29 2.01249 -0.00022 0.00000 -0.00196 -0.00176 2.01073 R30 2.59875 -0.00389 0.00000 -0.00039 -0.00063 2.59812 R31 2.01286 0.00023 0.00000 -0.00125 -0.00116 2.01170 A1 2.12896 -0.00041 0.00000 0.00228 0.00286 2.13182 A2 1.87186 0.00025 0.00000 -0.00483 -0.00599 1.86587 A3 2.28207 0.00012 0.00000 0.00257 0.00315 2.28522 A4 2.13415 -0.00209 0.00000 -0.00276 -0.00233 2.13182 A5 1.33758 -0.00394 0.00000 -0.02309 -0.02260 1.31498 A6 1.86601 0.00091 0.00000 -0.00746 -0.00803 1.85798 A7 2.28294 0.00116 0.00000 0.01014 0.01026 2.29321 A8 1.91983 -0.00018 0.00000 0.01104 0.00922 1.92905 A9 1.85175 -0.00048 0.00000 0.00902 0.00874 1.86049 A10 1.95960 -0.00224 0.00000 -0.01991 -0.01918 1.94042 A11 1.86309 0.00084 0.00000 0.00173 0.00188 1.86497 A12 1.86814 -0.00080 0.00000 -0.00759 -0.00758 1.86056 A13 1.93703 0.00167 0.00000 -0.00115 -0.00115 1.93588 A14 1.84951 0.00173 0.00000 0.00681 0.00682 1.85633 A15 1.96146 0.00104 0.00000 -0.01335 -0.01345 1.94802 A16 2.15609 0.00115 0.00000 0.00189 0.00186 2.15796 A17 0.88636 0.00073 0.00000 0.00534 0.00540 0.89175 A18 1.42169 0.00045 0.00000 -0.01367 -0.01367 1.40802 A19 2.08540 0.00392 0.00000 0.00998 0.00964 2.09504 A20 2.09953 0.00328 0.00000 -0.00436 -0.00447 2.09506 A21 2.08347 -0.00697 0.00000 -0.01170 -0.01192 2.07155 A22 2.08360 0.00257 0.00000 0.01225 0.01227 2.09587 A23 2.09655 -0.00494 0.00000 -0.02823 -0.02854 2.06801 A24 2.08591 0.00271 0.00000 0.01132 0.01121 2.09712 A25 2.06598 -0.00555 0.00000 0.01020 0.00996 2.07594 A26 2.02736 0.00656 0.00000 0.00966 0.00958 2.03694 A27 1.70919 -0.00351 0.00000 0.00696 0.00706 1.71626 A28 2.12129 -0.00202 0.00000 0.01290 0.01255 2.13385 A29 2.09405 -0.00089 0.00000 -0.00252 -0.00306 2.09099 A30 1.66215 0.00586 0.00000 -0.00911 -0.00933 1.65281 A31 1.56747 0.00328 0.00000 -0.02000 -0.01956 1.54791 A32 1.43317 -0.00138 0.00000 -0.03236 -0.03226 1.40091 A33 2.09168 0.00035 0.00000 0.01711 0.01661 2.10829 A34 2.03326 0.00113 0.00000 -0.02159 -0.02067 2.01258 A35 1.68178 -0.00132 0.00000 0.02796 0.02780 1.70958 A36 2.09480 -0.00092 0.00000 0.04537 0.04529 2.14009 A37 2.07922 -0.00172 0.00000 0.01065 0.01014 2.08935 A38 1.63360 0.00343 0.00000 0.00351 0.00315 1.63675 A39 1.46361 0.00157 0.00000 -0.01340 -0.01429 1.44932 A40 1.52395 -0.00070 0.00000 -0.04329 -0.04244 1.48151 A41 1.73748 0.00149 0.00000 0.01283 0.01321 1.75069 A42 1.62801 -0.00116 0.00000 0.00374 0.00423 1.63224 A43 2.07286 -0.00092 0.00000 0.00214 0.00138 2.07424 A44 1.87105 0.00127 0.00000 0.00720 0.00637 1.87743 A45 1.90781 -0.00513 0.00000 -0.02814 -0.02820 1.87961 A46 1.30275 0.00143 0.00000 -0.03565 -0.03545 1.26731 A47 2.30944 -0.00330 0.00000 -0.02208 -0.02230 2.28715 A48 2.18735 0.00109 0.00000 0.02306 0.02281 2.21016 A49 1.69334 0.00053 0.00000 -0.01670 -0.01630 1.67704 A50 1.51921 -0.00060 0.00000 -0.03123 -0.03092 1.48829 A51 1.89360 -0.00216 0.00000 -0.00542 -0.00576 1.88784 A52 2.06381 0.00058 0.00000 0.01893 0.01804 2.08185 A53 0.84732 0.00159 0.00000 -0.00394 -0.00398 0.84333 A54 0.96091 0.00147 0.00000 -0.00845 -0.00856 0.95235 A55 1.60779 -0.00567 0.00000 0.01020 0.00983 1.61762 A56 2.38256 0.00188 0.00000 -0.05164 -0.05149 2.33107 A57 1.84290 -0.00281 0.00000 0.01171 0.01143 1.85433 A58 2.23949 -0.00234 0.00000 0.02719 0.02678 2.26627 A59 1.43979 0.00003 0.00000 -0.05124 -0.05021 1.38958 A60 2.18631 0.00316 0.00000 0.02071 0.02002 2.20633 D1 -3.11374 0.00191 0.00000 -0.09565 -0.09587 3.07358 D2 0.00442 0.00031 0.00000 -0.09494 -0.09506 -0.09064 D3 -2.03008 0.00498 0.00000 0.09839 0.09830 -1.93178 D4 -2.42433 0.00417 0.00000 0.09515 0.09524 -2.32909 D5 2.56268 0.00309 0.00000 0.13409 0.13365 2.69634 D6 -0.04437 0.00038 0.00000 0.07518 0.07493 0.03056 D7 1.08527 0.00317 0.00000 0.09916 0.09919 1.18446 D8 0.69102 0.00236 0.00000 0.09592 0.09613 0.78715 D9 -0.60515 0.00128 0.00000 0.13486 0.13454 -0.47061 D10 3.07098 -0.00142 0.00000 0.07595 0.07582 -3.13639 D11 -3.11939 -0.00223 0.00000 0.07132 0.07154 -3.04785 D12 1.56497 -0.00319 0.00000 0.09108 0.09140 1.65636 D13 0.03432 -0.00093 0.00000 0.07759 0.07770 0.11202 D14 -2.03081 -0.00203 0.00000 0.02952 0.03037 -2.00045 D15 1.84058 -0.00212 0.00000 -0.02320 -0.02311 1.81747 D16 2.19875 -0.00195 0.00000 -0.01206 -0.01177 2.18698 D17 -0.06307 0.00125 0.00000 -0.02792 -0.02771 -0.09078 D18 -2.69079 -0.00234 0.00000 -0.09086 -0.09113 -2.78192 D19 -1.28747 -0.00064 0.00000 -0.01605 -0.01602 -1.30350 D20 -0.92930 -0.00047 0.00000 -0.00491 -0.00468 -0.93398 D21 3.09207 0.00273 0.00000 -0.02078 -0.02062 3.07144 D22 0.46434 -0.00086 0.00000 -0.08372 -0.08404 0.38030 D23 -2.62416 0.00020 0.00000 0.00200 0.00220 -2.62196 D24 -2.18731 0.00016 0.00000 -0.00274 -0.00282 -2.19013 D25 -2.70983 -0.00028 0.00000 0.01166 0.01184 -2.69799 D26 -0.59518 -0.00025 0.00000 -0.00094 -0.00044 -0.59562 D27 -0.15833 -0.00029 0.00000 -0.00568 -0.00546 -0.16379 D28 -0.68085 -0.00072 0.00000 0.00871 0.00920 -0.67165 D29 2.59816 0.00403 0.00000 0.04157 0.04160 2.63976 D30 -0.96335 0.00302 0.00000 0.05939 0.05923 -0.90412 D31 0.89019 0.00075 0.00000 0.01756 0.01735 0.90754 D32 0.83711 0.00231 0.00000 0.01611 0.01623 0.85334 D33 -1.66289 0.00277 0.00000 0.04286 0.04304 -1.61984 D34 1.05879 0.00175 0.00000 0.06069 0.06067 1.11946 D35 2.91233 -0.00051 0.00000 0.01885 0.01880 2.93113 D36 2.85925 0.00104 0.00000 0.01740 0.01767 2.87692 D37 -2.87835 0.00004 0.00000 0.01312 0.01315 -2.86520 D38 0.71885 -0.00006 0.00000 -0.02477 -0.02481 0.69404 D39 -1.12667 0.00350 0.00000 0.00899 0.00881 -1.11786 D40 -0.97438 -0.00156 0.00000 0.00354 0.00373 -0.97065 D41 1.38273 -0.00082 0.00000 0.01883 0.01886 1.40159 D42 -1.30325 -0.00092 0.00000 -0.01906 -0.01910 -1.32235 D43 3.13441 0.00264 0.00000 0.01470 0.01452 -3.13425 D44 -2.99649 -0.00242 0.00000 0.00925 0.00944 -2.98704 D45 -2.03309 0.00118 0.00000 -0.00581 -0.00634 -2.03943 D46 -1.54556 0.00148 0.00000 0.02060 0.02040 -1.52516 D47 2.34708 0.00021 0.00000 -0.01339 -0.01387 2.33321 D48 -1.29254 -0.00104 0.00000 -0.04283 -0.04223 -1.33477 D49 0.54171 0.00157 0.00000 0.01367 0.01329 0.55500 D50 1.02924 0.00187 0.00000 0.04008 0.04002 1.06927 D51 -1.36130 0.00059 0.00000 0.00609 0.00575 -1.35555 D52 1.28226 -0.00066 0.00000 -0.02335 -0.02260 1.25966 D53 0.03819 -0.00098 0.00000 -0.00057 -0.00024 0.03794 D54 -2.90472 -0.00321 0.00000 0.02484 0.02537 -2.87934 D55 2.99642 0.00080 0.00000 -0.03838 -0.03822 2.95819 D56 0.05351 -0.00143 0.00000 -0.01296 -0.01260 0.04091 D57 -2.72253 -0.00347 0.00000 -0.03408 -0.03393 -2.75645 D58 -0.05437 -0.00145 0.00000 0.00871 0.00874 -0.04563 D59 1.78144 -0.00162 0.00000 -0.03904 -0.03877 1.74267 D60 1.35542 -0.00105 0.00000 -0.04025 -0.03980 1.31562 D61 0.60394 -0.00532 0.00000 0.00251 0.00254 0.60648 D62 -3.01109 -0.00331 0.00000 0.04530 0.04520 -2.96588 D63 -1.17528 -0.00347 0.00000 -0.00245 -0.00230 -1.17758 D64 -1.60129 -0.00290 0.00000 -0.00366 -0.00333 -1.60463 D65 -0.58474 0.00316 0.00000 -0.00192 -0.00177 -0.58651 D66 2.98776 0.00351 0.00000 -0.01259 -0.01295 2.97480 D67 1.15082 0.00370 0.00000 0.03543 0.03560 1.18642 D68 1.53109 0.00312 0.00000 0.04704 0.04688 1.57797 D69 2.75580 0.00094 0.00000 0.02343 0.02375 2.77955 D70 0.04512 0.00129 0.00000 0.01276 0.01257 0.05768 D71 -1.79182 0.00149 0.00000 0.06078 0.06112 -1.73069 D72 -1.41155 0.00090 0.00000 0.07239 0.07240 -1.33915 D73 0.74511 0.01069 0.00000 0.02055 0.02011 0.76521 D74 -1.21197 0.01028 0.00000 0.01596 0.01654 -1.19543 D75 2.83322 0.00559 0.00000 0.03037 0.02961 2.86283 D76 0.87614 0.00518 0.00000 0.02579 0.02605 0.90218 D77 -0.94300 -0.00277 0.00000 0.00126 0.00155 -0.94145 D78 -0.37160 -0.00099 0.00000 -0.00888 -0.00871 -0.38031 D79 1.00272 -0.00557 0.00000 -0.00750 -0.00763 0.99509 D80 -3.04750 -0.00351 0.00000 -0.02059 -0.02017 -3.06767 D81 -2.47610 -0.00173 0.00000 -0.03073 -0.03044 -2.50654 D82 -1.10178 -0.00632 0.00000 -0.02935 -0.02935 -1.13114 D83 0.06479 -0.00107 0.00000 -0.02827 -0.02827 0.03652 D84 -0.90862 0.00058 0.00000 -0.01552 -0.01573 -0.92436 D85 -1.73516 0.00028 0.00000 -0.01245 -0.01259 -1.74775 D86 -1.70227 0.00281 0.00000 0.00565 0.00642 -1.69585 D87 2.64738 0.00171 0.00000 0.03868 0.03931 2.68669 D88 1.93245 -0.00098 0.00000 -0.02240 -0.02253 1.90992 D89 0.95903 0.00067 0.00000 -0.00965 -0.00999 0.94904 D90 0.13250 0.00036 0.00000 -0.00658 -0.00684 0.12565 D91 0.16539 0.00289 0.00000 0.01152 0.01217 0.17756 D92 -1.76814 0.00179 0.00000 0.04456 0.04505 -1.72309 D93 2.00696 -0.00370 0.00000 -0.02986 -0.03026 1.97671 D94 1.03355 -0.00205 0.00000 -0.01711 -0.01772 1.01583 D95 0.20701 -0.00236 0.00000 -0.01404 -0.01457 0.19244 D96 0.23990 0.00017 0.00000 0.00406 0.00444 0.24434 D97 -1.69363 -0.00093 0.00000 0.03709 0.03732 -1.65631 D98 -2.49760 -0.00322 0.00000 -0.08342 -0.08389 -2.58149 D99 2.81217 -0.00157 0.00000 -0.07068 -0.07135 2.74082 D100 1.98563 -0.00188 0.00000 -0.06760 -0.06821 1.91743 D101 2.01853 0.00065 0.00000 -0.04950 -0.04920 1.96933 D102 0.08499 -0.00045 0.00000 -0.01647 -0.01631 0.06868 Item Value Threshold Converged? Maximum Force 0.010687 0.000450 NO RMS Force 0.002787 0.000300 NO Maximum Displacement 0.191576 0.001800 NO RMS Displacement 0.035137 0.001200 NO Predicted change in Energy=-5.855903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954109 -0.374845 2.663610 2 6 0 2.100965 1.787628 3.390253 3 8 0 1.599614 0.943994 2.403596 4 8 0 1.840882 2.951067 3.422564 5 8 0 1.574669 -1.279190 1.985579 6 6 0 4.662515 1.426502 1.978279 7 6 0 4.730771 -0.055775 1.633687 8 1 0 3.725282 1.854863 1.660117 9 1 0 5.441093 1.936514 1.421583 10 1 0 3.897741 -0.347953 1.012956 11 1 0 5.628920 -0.242696 1.055117 12 6 0 5.598690 -0.528144 3.924839 13 1 0 5.969306 -1.244943 4.631850 14 6 0 5.668641 0.837551 4.211492 15 1 0 6.124324 1.173074 5.122853 16 6 0 4.824705 -0.940960 2.869800 17 1 0 4.626301 -1.987586 2.730411 18 6 0 4.921568 1.703302 3.455789 19 1 0 4.838043 2.733542 3.752044 20 6 0 2.851088 -0.355608 3.845893 21 1 0 2.912929 -1.224084 4.457522 22 6 0 2.961660 0.950194 4.261719 23 1 0 3.183576 1.282544 5.248407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286016 0.000000 3 O 1.390184 1.391605 0.000000 4 O 3.413286 1.192593 2.263813 0.000000 5 O 1.192283 3.414010 2.262279 4.475585 0.000000 6 C 3.324154 2.947138 3.129708 3.517367 4.105559 7 C 2.978658 3.660538 3.375862 4.537912 3.403168 8 H 3.019214 2.374089 2.429178 2.803364 3.814885 9 H 4.363951 3.879985 4.087347 4.242023 5.060442 10 H 2.550115 3.666150 2.980670 4.573884 2.685118 11 H 4.013595 4.692712 4.411568 5.491280 4.286843 12 C 3.859685 4.228790 4.524818 5.145708 4.529630 13 H 4.555529 5.069725 5.371291 6.009389 5.129986 14 C 4.202808 3.782247 4.453852 4.443095 5.118192 15 H 5.082777 4.423460 5.283922 4.939647 6.046110 16 C 2.933142 3.890350 3.764519 4.935243 3.385111 17 H 3.121859 4.589657 4.226323 5.712086 3.220102 18 C 3.708377 2.822624 3.566376 3.323951 4.717892 19 H 4.377652 2.918431 3.938047 3.023053 5.465530 20 C 1.484161 2.315977 2.309842 3.483363 2.437830 21 H 2.204237 3.296779 3.262510 4.433092 2.811490 22 C 2.307562 1.483760 2.303872 2.442092 3.474868 23 H 3.307523 2.209048 3.273607 2.814338 4.449394 6 7 8 9 10 6 C 0.000000 7 C 1.523334 0.000000 8 H 1.078483 2.159222 0.000000 9 H 1.084530 2.125737 1.734235 0.000000 10 H 2.159958 1.079173 2.302381 2.787059 0.000000 11 H 2.138314 1.084598 2.896483 2.217776 1.734888 12 C 2.913102 2.495154 3.783826 3.516484 3.377093 13 H 3.985695 3.455007 4.845166 4.550438 4.265251 14 C 2.519205 2.884910 3.364681 3.007172 3.843454 15 H 3.476990 3.953016 4.267409 3.840448 4.915531 16 C 2.534955 1.523270 3.238624 3.279805 2.158422 17 H 3.496143 2.223874 4.089227 4.216097 2.483716 18 C 1.525373 2.539845 2.162986 2.112413 3.350120 19 H 2.210296 3.504173 2.527147 2.535739 4.228756 20 C 3.153596 2.918385 3.229244 4.223651 3.020112 21 H 4.029058 3.555776 4.238550 5.059438 3.688156 22 C 2.886845 3.323895 2.858299 3.897022 3.621587 23 H 3.591898 4.153446 3.673802 4.490951 4.594301 11 12 13 14 15 11 H 0.000000 12 C 2.884042 0.000000 13 H 3.730065 1.072857 0.000000 14 C 3.336347 1.397206 2.145666 0.000000 15 H 4.335470 2.146083 2.472230 1.072754 0.000000 16 C 2.104141 1.372071 2.123049 2.382324 3.351776 17 H 2.618491 2.121832 2.443492 3.355812 4.237644 18 C 3.170249 2.378624 3.342607 1.370667 2.122938 19 H 4.093519 3.353660 4.228730 2.120322 2.443091 20 C 3.939230 2.754146 3.336454 3.081541 3.831654 21 H 4.462745 2.825137 3.061416 3.450336 4.062277 22 C 4.338151 3.041858 3.741865 2.709789 3.285372 23 H 5.088197 3.295937 3.811643 2.729242 2.945462 16 17 18 19 20 16 C 0.000000 17 H 1.074346 0.000000 18 C 2.710146 3.773064 0.000000 19 H 3.778955 4.835041 1.075238 0.000000 20 C 2.278280 2.656885 2.945875 3.674186 0.000000 21 H 2.501181 2.549803 3.688860 4.457193 1.064032 22 C 2.997472 3.707626 2.248985 2.638353 1.374866 23 H 3.646238 4.372129 2.532022 2.661157 2.182003 21 22 23 21 H 0.000000 22 C 2.183621 0.000000 23 H 2.642335 1.064546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359762 1.209507 -0.230885 2 6 0 -1.551931 -1.067791 -0.177447 3 8 0 -2.000292 0.131109 0.368607 4 8 0 -2.031608 -2.118674 0.118918 5 8 0 -1.637252 2.338672 0.032789 6 6 0 0.822989 -0.600478 1.503921 7 6 0 1.138866 0.882516 1.357302 8 1 0 -0.214111 -0.751799 1.758188 9 1 0 1.404935 -0.986993 2.333469 10 1 0 0.306620 1.489525 1.679049 11 1 0 1.972637 1.131539 2.004733 12 6 0 2.375625 0.390149 -0.753099 13 1 0 2.970629 0.751952 -1.569243 14 6 0 2.209577 -0.984215 -0.564052 15 1 0 2.704743 -1.680023 -1.213254 16 6 0 1.567866 1.253214 -0.056520 17 1 0 1.564995 2.298786 -0.303483 18 6 0 1.212950 -1.413254 0.273437 19 1 0 0.965784 -2.458839 0.315850 20 6 0 -0.337645 0.648353 -1.149100 21 1 0 -0.024871 1.227888 -1.984849 22 6 0 -0.435425 -0.721816 -1.091372 23 1 0 -0.156818 -1.408007 -1.856080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2121711 0.8846537 0.6781221 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8136170798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602099676 A.U. after 14 cycles Convg = 0.8966D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003447312 -0.004262049 -0.001759775 2 6 0.000708692 0.003467446 0.001156614 3 8 -0.002406062 0.002174438 -0.003075563 4 8 0.001076833 -0.003112863 0.000971825 5 8 -0.000103741 0.000926443 0.001087980 6 6 0.000149100 0.013690596 0.004531104 7 6 -0.002004475 -0.016275613 -0.000874164 8 1 0.001842155 0.001503974 -0.000372854 9 1 -0.000510991 0.002869929 0.001838210 10 1 -0.000461019 -0.002247505 -0.000206902 11 1 0.000222494 -0.001879699 0.000352131 12 6 -0.001047603 -0.000918844 -0.002209316 13 1 -0.000093048 0.000569462 0.000795308 14 6 0.001375247 -0.001614160 -0.002974925 15 1 -0.000972014 -0.000432089 0.000589401 16 6 -0.000735244 0.000175425 0.000821332 17 1 0.000536889 0.000653419 -0.000839999 18 6 -0.001364712 0.005033680 -0.000890956 19 1 -0.000378782 -0.000752930 0.000187011 20 6 -0.002030654 -0.000752557 0.000964882 21 1 0.002104545 0.000304731 -0.000125157 22 6 0.000483380 0.001104402 0.000893455 23 1 0.000161698 -0.000225635 -0.000859643 ------------------------------------------------------------------- Cartesian Forces: Max 0.016275613 RMS 0.003074973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014860120 RMS 0.003822826 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04081 -0.00561 0.00111 0.00155 0.00454 Eigenvalues --- 0.00637 0.00731 0.00975 0.01302 0.01482 Eigenvalues --- 0.01644 0.01786 0.01853 0.02251 0.02510 Eigenvalues --- 0.02745 0.03136 0.03313 0.03489 0.03690 Eigenvalues --- 0.04477 0.04972 0.05212 0.05820 0.06287 Eigenvalues --- 0.06380 0.06942 0.08098 0.08334 0.09119 Eigenvalues --- 0.11757 0.13773 0.14182 0.14321 0.16680 Eigenvalues --- 0.17334 0.18807 0.20073 0.20341 0.21585 Eigenvalues --- 0.22515 0.24619 0.24928 0.28804 0.29805 Eigenvalues --- 0.30534 0.31317 0.32686 0.33235 0.39345 Eigenvalues --- 0.40086 0.40183 0.40236 0.40771 0.42282 Eigenvalues --- 0.43092 0.45035 0.51374 0.54171 0.56122 Eigenvalues --- 0.65988 0.79505 1.35398 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.44628 -0.39278 -0.29416 -0.25981 -0.25661 R27 D69 D57 D5 D98 1 -0.21775 -0.14216 0.13701 -0.11860 0.11786 RFO step: Lambda0=3.894517560D-06 Lambda=-9.20481267D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03464353 RMS(Int)= 0.00093613 Iteration 2 RMS(Cart)= 0.00095833 RMS(Int)= 0.00022909 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00022909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 0.00950 0.00000 0.02557 0.02551 2.65258 R2 2.25309 -0.00129 0.00000 -0.00295 -0.00295 2.25014 R3 2.80466 0.00023 0.00000 -0.01018 -0.01019 2.79447 R4 2.62975 0.00615 0.00000 0.00573 0.00571 2.63546 R5 2.25367 -0.00012 0.00000 -0.00502 -0.00494 2.24873 R6 4.48638 0.00197 0.00000 0.01481 0.01516 4.50154 R7 2.80390 -0.00152 0.00000 -0.00381 -0.00386 2.80004 R8 5.29759 -0.00530 0.00000 -0.04467 -0.04476 5.25283 R9 2.03804 -0.00543 0.00000 -0.00718 -0.00690 2.03114 R10 2.04946 0.00004 0.00000 -0.00166 -0.00166 2.04781 R11 2.88254 -0.00922 0.00000 -0.01704 -0.01675 2.86579 R12 2.03934 0.00108 0.00000 0.00152 0.00152 2.04086 R13 2.04959 0.00032 0.00000 0.00114 0.00114 2.05073 R14 2.87856 -0.01113 0.00000 -0.02010 -0.02010 2.85847 R15 5.40140 0.00428 0.00000 0.07502 0.07433 5.47573 R16 2.02741 0.00011 0.00000 0.00056 0.00056 2.02797 R17 2.64034 0.00960 0.00000 -0.00658 -0.00638 2.63395 R18 2.59284 0.00411 0.00000 -0.00685 -0.00684 2.58600 R19 2.02721 -0.00005 0.00000 0.00101 0.00101 2.02822 R20 2.59019 0.00344 0.00000 0.00641 0.00658 2.59677 R21 2.03022 -0.00548 0.00000 -0.00097 -0.00091 2.02931 R22 4.30533 0.00061 0.00000 0.02816 0.02819 4.33352 R23 4.72655 -0.00311 0.00000 -0.03004 -0.02989 4.69665 R24 5.02078 0.00422 0.00000 0.02344 0.02337 5.04416 R25 2.03191 -0.00161 0.00000 -0.00480 -0.00483 2.02707 R26 4.24997 -0.00005 0.00000 -0.08911 -0.08923 4.16074 R27 4.78483 -0.00048 0.00000 -0.15623 -0.15609 4.62874 R28 4.98576 0.00132 0.00000 -0.13019 -0.13012 4.85565 R29 2.01073 0.00078 0.00000 -0.00301 -0.00304 2.00769 R30 2.59812 0.00495 0.00000 0.00167 0.00155 2.59967 R31 2.01170 -0.00089 0.00000 -0.00339 -0.00342 2.00828 A1 2.13182 0.00069 0.00000 -0.00489 -0.00491 2.12691 A2 1.86587 -0.00127 0.00000 0.00301 0.00253 1.86840 A3 2.28522 0.00064 0.00000 0.00265 0.00262 2.28784 A4 2.13182 0.00328 0.00000 0.01020 0.01053 2.14235 A5 1.31498 0.00529 0.00000 0.01735 0.01754 1.33252 A6 1.85798 -0.00172 0.00000 0.00682 0.00650 1.86448 A7 2.29321 -0.00153 0.00000 -0.01690 -0.01693 2.27628 A8 1.92905 -0.00024 0.00000 -0.01657 -0.01688 1.91217 A9 1.86049 0.00104 0.00000 0.00157 0.00131 1.86180 A10 1.94042 0.00236 0.00000 0.01194 0.01236 1.95278 A11 1.86497 -0.00186 0.00000 -0.00942 -0.00923 1.85573 A12 1.86056 0.00110 0.00000 -0.00284 -0.00284 1.85772 A13 1.93588 -0.00280 0.00000 0.00309 0.00309 1.93898 A14 1.85633 -0.00264 0.00000 -0.00530 -0.00529 1.85103 A15 1.94802 -0.00167 0.00000 -0.05368 -0.05395 1.89407 A16 2.15796 -0.00132 0.00000 -0.04009 -0.04056 2.11739 A17 0.89175 -0.00058 0.00000 -0.00842 -0.00861 0.88314 A18 1.40802 -0.00095 0.00000 -0.04598 -0.04602 1.36200 A19 2.09504 -0.00641 0.00000 -0.01814 -0.01807 2.07696 A20 2.09506 -0.00354 0.00000 0.00589 0.00586 2.10092 A21 2.07155 0.00937 0.00000 0.00791 0.00767 2.07922 A22 2.09587 -0.00411 0.00000 -0.01665 -0.01689 2.07898 A23 2.06801 0.00634 0.00000 0.01630 0.01606 2.08408 A24 2.09712 -0.00299 0.00000 -0.00774 -0.00795 2.08917 A25 2.07594 0.00884 0.00000 0.01331 0.01303 2.08896 A26 2.03694 -0.00952 0.00000 -0.00879 -0.00888 2.02805 A27 1.71626 0.00404 0.00000 -0.01231 -0.01210 1.70416 A28 2.13385 0.00250 0.00000 -0.01011 -0.01016 2.12368 A29 2.09099 0.00085 0.00000 0.00511 0.00517 2.09616 A30 1.65281 -0.00779 0.00000 -0.00917 -0.00918 1.64364 A31 1.54791 -0.00502 0.00000 -0.01306 -0.01278 1.53513 A32 1.40091 0.00167 0.00000 0.00142 0.00138 1.40229 A33 2.10829 0.00012 0.00000 -0.01664 -0.01669 2.09160 A34 2.01258 -0.00272 0.00000 0.01149 0.01134 2.02392 A35 1.70958 0.00308 0.00000 0.02852 0.02863 1.73822 A36 2.14009 0.00269 0.00000 0.04289 0.04308 2.18317 A37 2.08935 0.00306 0.00000 0.00306 0.00332 2.09267 A38 1.63675 -0.00526 0.00000 0.00271 0.00264 1.63938 A39 1.44932 -0.00301 0.00000 0.00536 0.00531 1.45463 A40 1.48151 0.00045 0.00000 -0.04249 -0.04226 1.43925 A41 1.75069 -0.00308 0.00000 0.00099 0.00102 1.75171 A42 1.63224 0.00010 0.00000 -0.00008 0.00003 1.63227 A43 2.07424 0.00149 0.00000 0.01443 0.01392 2.08816 A44 1.87743 -0.00021 0.00000 0.00214 0.00191 1.87934 A45 1.87961 0.00661 0.00000 -0.01655 -0.01651 1.86310 A46 1.26731 -0.00246 0.00000 -0.02299 -0.02293 1.24438 A47 2.28715 0.00439 0.00000 -0.01821 -0.01817 2.26898 A48 2.21016 -0.00200 0.00000 0.00880 0.00812 2.21828 A49 1.67704 -0.00158 0.00000 -0.01630 -0.01644 1.66061 A50 1.48829 -0.00049 0.00000 -0.01090 -0.01073 1.47756 A51 1.88784 0.00316 0.00000 -0.00056 -0.00063 1.88720 A52 2.08185 -0.00026 0.00000 0.01019 0.00977 2.09162 A53 0.84333 -0.00281 0.00000 -0.00892 -0.00936 0.83398 A54 0.95235 -0.00300 0.00000 -0.00054 -0.00087 0.95148 A55 1.61762 0.00853 0.00000 0.04151 0.04148 1.65910 A56 2.33107 -0.00379 0.00000 -0.05227 -0.05219 2.27888 A57 1.85433 0.00422 0.00000 0.03323 0.03320 1.88752 A58 2.26627 0.00395 0.00000 0.04682 0.04679 2.31306 A59 1.38958 -0.00056 0.00000 -0.05400 -0.05360 1.33597 A60 2.20633 -0.00422 0.00000 0.00350 0.00365 2.20998 D1 3.07358 -0.00378 0.00000 -0.08306 -0.08262 2.99095 D2 -0.09064 -0.00141 0.00000 -0.05134 -0.05115 -0.14178 D3 -1.93178 -0.00595 0.00000 0.05570 0.05589 -1.87588 D4 -2.32909 -0.00494 0.00000 0.05829 0.05842 -2.27066 D5 2.69634 -0.00201 0.00000 0.08635 0.08658 2.78292 D6 0.03056 -0.00005 0.00000 0.03863 0.03881 0.06936 D7 1.18446 -0.00330 0.00000 0.09112 0.09122 1.27569 D8 0.78715 -0.00229 0.00000 0.09371 0.09375 0.88091 D9 -0.47061 0.00065 0.00000 0.12177 0.12191 -0.34870 D10 -3.13639 0.00261 0.00000 0.07405 0.07414 -3.06225 D11 -3.04785 0.00384 0.00000 0.05040 0.05010 -2.99776 D12 1.65636 0.00586 0.00000 0.07757 0.07721 1.73357 D13 0.11202 0.00220 0.00000 0.04431 0.04406 0.15608 D14 -2.00045 0.00408 0.00000 0.03463 0.03440 -1.96604 D15 1.81747 0.00231 0.00000 0.00952 0.00920 1.82667 D16 2.18698 0.00224 0.00000 0.02603 0.02588 2.21286 D17 -0.09078 -0.00235 0.00000 -0.01987 -0.02005 -0.11083 D18 -2.78192 0.00134 0.00000 -0.04606 -0.04655 -2.82847 D19 -1.30350 0.00039 0.00000 0.00220 0.00209 -1.30140 D20 -0.93398 0.00031 0.00000 0.01871 0.01878 -0.91521 D21 3.07144 -0.00427 0.00000 -0.02718 -0.02716 3.04428 D22 0.38030 -0.00058 0.00000 -0.05338 -0.05366 0.32664 D23 -2.62196 0.00043 0.00000 -0.01387 -0.01386 -2.63582 D24 -2.19013 0.00076 0.00000 -0.02685 -0.02642 -2.21655 D25 -2.69799 0.00145 0.00000 0.00456 0.00447 -2.69352 D26 -0.59562 0.00005 0.00000 -0.01798 -0.01765 -0.61327 D27 -0.16379 0.00038 0.00000 -0.03096 -0.03021 -0.19400 D28 -0.67165 0.00107 0.00000 0.00046 0.00068 -0.67097 D29 2.63976 -0.00464 0.00000 0.05642 0.05632 2.69608 D30 -0.90412 -0.00272 0.00000 0.05202 0.05211 -0.85201 D31 0.90754 -0.00034 0.00000 0.03931 0.03973 0.94727 D32 0.85334 -0.00252 0.00000 0.02979 0.02994 0.88327 D33 -1.61984 -0.00323 0.00000 0.05912 0.05897 -1.56087 D34 1.11946 -0.00131 0.00000 0.05471 0.05476 1.17422 D35 2.93113 0.00107 0.00000 0.04200 0.04238 2.97351 D36 2.87692 -0.00111 0.00000 0.03249 0.03259 2.90951 D37 -2.86520 -0.00015 0.00000 0.03382 0.03385 -2.83135 D38 0.69404 -0.00068 0.00000 0.00868 0.00875 0.70279 D39 -1.11786 -0.00469 0.00000 0.01916 0.01902 -1.09884 D40 -0.97065 0.00221 0.00000 0.01851 0.01855 -0.95210 D41 1.40159 0.00145 0.00000 0.03860 0.03863 1.44023 D42 -1.32235 0.00092 0.00000 0.01346 0.01353 -1.30882 D43 -3.13425 -0.00309 0.00000 0.02394 0.02380 -3.11045 D44 -2.98704 0.00381 0.00000 0.02329 0.02333 -2.96371 D45 -2.03943 -0.00176 0.00000 -0.00296 -0.00349 -2.04292 D46 -1.52516 -0.00122 0.00000 0.01272 0.01261 -1.51256 D47 2.33321 -0.00036 0.00000 -0.01217 -0.01264 2.32057 D48 -1.33477 0.00058 0.00000 -0.01291 -0.01349 -1.34826 D49 0.55500 -0.00183 0.00000 0.01103 0.01134 0.56634 D50 1.06927 -0.00129 0.00000 0.02672 0.02744 1.09671 D51 -1.35555 -0.00042 0.00000 0.00183 0.00219 -1.35335 D52 1.25966 0.00052 0.00000 0.00108 0.00135 1.26100 D53 0.03794 0.00013 0.00000 -0.02006 -0.02018 0.01777 D54 -2.87934 0.00429 0.00000 0.02116 0.02093 -2.85841 D55 2.95819 -0.00320 0.00000 -0.04127 -0.04120 2.91700 D56 0.04091 0.00096 0.00000 -0.00004 -0.00009 0.04082 D57 -2.75645 0.00284 0.00000 -0.02484 -0.02500 -2.78145 D58 -0.04563 0.00096 0.00000 -0.00218 -0.00219 -0.04783 D59 1.74267 0.00090 0.00000 -0.00791 -0.00806 1.73461 D60 1.31562 -0.00019 0.00000 -0.00898 -0.00900 1.30662 D61 0.60648 0.00655 0.00000 -0.00050 -0.00058 0.60590 D62 -2.96588 0.00467 0.00000 0.02216 0.02222 -2.94366 D63 -1.17758 0.00460 0.00000 0.01643 0.01636 -1.16122 D64 -1.60463 0.00352 0.00000 0.01536 0.01542 -1.58921 D65 -0.58651 -0.00499 0.00000 -0.03628 -0.03624 -0.62276 D66 2.97480 -0.00565 0.00000 -0.03331 -0.03342 2.94138 D67 1.18642 -0.00461 0.00000 -0.00411 -0.00429 1.18214 D68 1.57797 -0.00367 0.00000 0.01400 0.01386 1.59183 D69 2.77955 -0.00068 0.00000 0.00615 0.00626 2.78582 D70 0.05768 -0.00133 0.00000 0.00913 0.00908 0.06677 D71 -1.73069 -0.00030 0.00000 0.03832 0.03822 -1.69247 D72 -1.33915 0.00064 0.00000 0.05643 0.05636 -1.28279 D73 0.76521 -0.01422 0.00000 -0.00810 -0.00830 0.75691 D74 -1.19543 -0.01486 0.00000 -0.00544 -0.00547 -1.20090 D75 2.86283 -0.00611 0.00000 0.00135 0.00104 2.86387 D76 0.90218 -0.00675 0.00000 0.00401 0.00387 0.90606 D77 -0.94145 0.00380 0.00000 0.01485 0.01522 -0.92623 D78 -0.38031 0.00085 0.00000 -0.00664 -0.00657 -0.38688 D79 0.99509 0.00756 0.00000 0.01601 0.01591 1.01099 D80 -3.06767 0.00425 0.00000 0.02663 0.02680 -3.04087 D81 -2.50654 0.00130 0.00000 0.00513 0.00502 -2.50152 D82 -1.13114 0.00801 0.00000 0.02778 0.02749 -1.10365 D83 0.03652 0.00151 0.00000 -0.01160 -0.01175 0.02477 D84 -0.92436 -0.00041 0.00000 -0.00811 -0.00793 -0.93229 D85 -1.74775 0.00042 0.00000 -0.00647 -0.00641 -1.75416 D86 -1.69585 -0.00251 0.00000 -0.01795 -0.01836 -1.71421 D87 2.68669 -0.00098 0.00000 0.01907 0.01895 2.70564 D88 1.90992 0.00077 0.00000 -0.01670 -0.01687 1.89305 D89 0.94904 -0.00115 0.00000 -0.01320 -0.01304 0.93600 D90 0.12565 -0.00031 0.00000 -0.01157 -0.01152 0.11413 D91 0.17756 -0.00324 0.00000 -0.02304 -0.02348 0.15408 D92 -1.72309 -0.00172 0.00000 0.01397 0.01383 -1.70926 D93 1.97671 0.00439 0.00000 -0.02180 -0.02182 1.95488 D94 1.01583 0.00247 0.00000 -0.01830 -0.01800 0.99783 D95 0.19244 0.00331 0.00000 -0.01667 -0.01647 0.17596 D96 0.24434 0.00038 0.00000 -0.02814 -0.02843 0.21591 D97 -1.65631 0.00190 0.00000 0.00887 0.00888 -1.64743 D98 -2.58149 0.00237 0.00000 -0.06588 -0.06598 -2.64748 D99 2.74082 0.00045 0.00000 -0.06239 -0.06216 2.67865 D100 1.91743 0.00129 0.00000 -0.06075 -0.06064 1.85679 D101 1.96933 -0.00164 0.00000 -0.07223 -0.07259 1.89674 D102 0.06868 -0.00012 0.00000 -0.03521 -0.03529 0.03340 Item Value Threshold Converged? Maximum Force 0.014860 0.000450 NO RMS Force 0.003823 0.000300 NO Maximum Displacement 0.137335 0.001800 NO RMS Displacement 0.034425 0.001200 NO Predicted change in Energy=-4.199928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949274 -0.395653 2.678672 2 6 0 2.130879 1.779525 3.358132 3 8 0 1.638485 0.936176 2.362496 4 8 0 1.877296 2.941376 3.401058 5 8 0 1.504136 -1.309298 2.058254 6 6 0 4.678442 1.475833 1.989139 7 6 0 4.706229 -0.079590 1.624170 8 1 0 3.769337 1.927042 1.635300 9 1 0 5.493055 1.976914 1.479604 10 1 0 3.855617 -0.375304 1.028048 11 1 0 5.587133 -0.279386 1.022711 12 6 0 5.601783 -0.521963 3.907473 13 1 0 5.974753 -1.225635 4.626776 14 6 0 5.649199 0.838736 4.205813 15 1 0 6.072320 1.154042 5.140426 16 6 0 4.835450 -0.947202 2.856491 17 1 0 4.639753 -1.994437 2.721649 18 6 0 4.889828 1.717433 3.471284 19 1 0 4.773945 2.730901 3.803091 20 6 0 2.852265 -0.364035 3.849296 21 1 0 2.955154 -1.229336 4.457088 22 6 0 2.977608 0.947562 4.244907 23 1 0 3.225448 1.295288 5.218084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286054 0.000000 3 O 1.403683 1.394625 0.000000 4 O 3.415082 1.189977 2.270786 0.000000 5 O 1.190720 3.409298 2.269971 4.473321 0.000000 6 C 3.380277 2.907998 3.109978 3.462334 4.223500 7 C 2.968615 3.618752 3.314810 4.504047 3.457458 8 H 3.129883 2.382112 2.459911 2.779676 3.972899 9 H 4.430036 3.856431 4.089052 4.206648 5.200529 10 H 2.521729 3.612105 2.901105 4.532693 2.731873 11 H 3.998718 4.651774 4.343322 5.458273 4.336350 12 C 3.855740 4.200691 4.496761 5.111065 4.564014 13 H 4.548457 5.041410 5.348234 5.971225 5.156619 14 C 4.188714 3.739282 4.415104 4.392720 5.138834 15 H 5.045919 4.370671 5.236722 4.880389 6.036236 16 C 2.943779 3.873162 3.743224 4.916123 3.444699 17 H 3.129958 4.576281 4.210119 5.696931 3.277439 18 C 3.706781 2.761967 3.522925 3.252433 4.756119 19 H 4.361012 2.844100 3.889404 2.931980 5.482638 20 C 1.478767 2.314409 2.318272 3.475231 2.432860 21 H 2.206714 3.307624 3.287914 4.435292 2.804685 22 C 2.305383 1.481716 2.310162 2.428593 3.470734 23 H 3.307040 2.211784 3.286608 2.797983 4.441994 6 7 8 9 10 6 C 0.000000 7 C 1.597910 0.000000 8 H 1.074832 2.214602 0.000000 9 H 1.083652 2.206627 1.731453 0.000000 10 H 2.242197 1.079977 2.382645 2.901385 0.000000 11 H 2.200113 1.085202 2.923692 2.304017 1.734179 12 C 2.919547 2.492225 3.810283 3.485793 3.370711 13 H 3.991927 3.455172 4.873619 4.515866 4.261999 14 C 2.502380 2.897826 3.365387 2.958386 3.845650 15 H 3.460789 3.968893 4.264642 3.796615 4.915723 16 C 2.578381 1.512635 3.299876 3.298290 2.151823 17 H 3.546948 2.208058 4.161223 4.247638 2.470778 18 C 1.516512 2.583569 2.161081 2.097141 3.379134 19 H 2.207881 3.556844 2.520862 2.546411 4.265290 20 C 3.190646 2.910203 3.315394 4.250795 2.994375 21 H 4.047028 3.523295 4.311393 5.058299 3.646713 22 C 2.874091 3.303247 2.897631 3.877363 3.587347 23 H 3.545402 4.123011 3.678487 4.425255 4.554601 11 12 13 14 15 11 H 0.000000 12 C 2.894980 0.000000 13 H 3.746321 1.073153 0.000000 14 C 3.374343 1.393828 2.131859 0.000000 15 H 4.386993 2.133208 2.436436 1.073290 0.000000 16 C 2.091352 1.368451 2.123546 2.381687 3.340874 17 H 2.593322 2.121287 2.450059 3.353892 4.220860 18 C 3.235588 2.389987 3.342735 1.374150 2.121729 19 H 4.177753 3.358175 4.215990 2.123334 2.441460 20 C 3.933987 2.754664 3.331180 3.065388 3.786863 21 H 4.429974 2.794119 3.024365 3.405574 3.982985 22 C 4.324069 3.026494 3.721759 2.674093 3.228286 23 H 5.065403 3.266048 3.776688 2.666027 2.851431 16 17 18 19 20 16 C 0.000000 17 H 1.073863 0.000000 18 C 2.735180 3.795059 0.000000 19 H 3.798457 4.849365 1.072680 0.000000 20 C 2.293200 2.669253 2.937187 3.643298 0.000000 21 H 2.485362 2.536731 3.660358 4.406721 1.062423 22 C 2.994897 3.706535 2.201768 2.569499 1.375684 23 H 3.632903 4.365173 2.449424 2.541856 2.183162 21 22 23 21 H 0.000000 22 C 2.187330 0.000000 23 H 2.650641 1.062737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394866 1.186189 -0.217132 2 6 0 -1.493894 -1.097377 -0.177599 3 8 0 -1.970194 0.072244 0.414097 4 8 0 -1.933763 -2.173192 0.077709 5 8 0 -1.760181 2.296264 0.011110 6 6 0 0.849312 -0.676072 1.492232 7 6 0 1.090895 0.899492 1.380201 8 1 0 -0.164210 -0.879232 1.786786 9 1 0 1.486190 -1.080697 2.270028 10 1 0 0.227964 1.469012 1.692202 11 1 0 1.899288 1.175243 2.049623 12 6 0 2.361643 0.478767 -0.722030 13 1 0 2.947030 0.865914 -1.533878 14 6 0 2.217294 -0.901359 -0.590981 15 1 0 2.707721 -1.546881 -1.294355 16 6 0 1.538929 1.305546 -0.006324 17 1 0 1.508135 2.356295 -0.225775 18 6 0 1.223040 -1.402344 0.214475 19 1 0 0.983534 -2.447411 0.181095 20 6 0 -0.354731 0.674944 -1.135554 21 1 0 -0.020794 1.281718 -1.941193 22 6 0 -0.400985 -0.699381 -1.095549 23 1 0 -0.081590 -1.366928 -1.858292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049341 0.8927792 0.6800690 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9873260135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.601977434 A.U. after 14 cycles Convg = 0.4831D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001603602 0.000239692 -0.000674156 2 6 -0.001418082 -0.001028840 0.001135825 3 8 0.001198523 -0.001754208 0.003702139 4 8 -0.000391383 0.002466512 -0.001442710 5 8 0.001416367 -0.000173058 -0.001922245 6 6 -0.000216888 -0.015918948 -0.004190470 7 6 0.001815122 0.013945893 0.002934820 8 1 -0.000970559 0.001330562 -0.001364917 9 1 0.000815978 -0.002562406 -0.001360860 10 1 -0.001030755 0.002481663 0.000571696 11 1 0.000115006 0.001904005 -0.000227727 12 6 0.001211111 -0.000371781 0.000404099 13 1 0.000036302 -0.000501687 -0.000492468 14 6 0.001035912 0.002111616 0.000613367 15 1 0.000094394 0.000209676 0.000069333 16 6 -0.003398212 -0.000205593 0.000838095 17 1 0.000628171 -0.000189642 -0.000003776 18 6 0.000528319 -0.003137936 0.000278601 19 1 0.000529388 0.001395259 -0.000074978 20 6 0.001585075 0.001399894 -0.000408188 21 1 -0.000848780 0.000155278 0.000984259 22 6 0.002382869 -0.001433344 -0.000506544 23 1 -0.003514276 -0.000362607 0.001136806 ------------------------------------------------------------------- Cartesian Forces: Max 0.015918948 RMS 0.002957499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013916919 RMS 0.003523412 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04120 -0.00958 0.00116 0.00154 0.00454 Eigenvalues --- 0.00656 0.00774 0.01091 0.01301 0.01489 Eigenvalues --- 0.01641 0.01787 0.01858 0.02249 0.02507 Eigenvalues --- 0.02736 0.03143 0.03321 0.03474 0.03706 Eigenvalues --- 0.04455 0.04948 0.05216 0.05811 0.06211 Eigenvalues --- 0.06374 0.06814 0.08093 0.08334 0.09099 Eigenvalues --- 0.11747 0.13782 0.14157 0.14179 0.16638 Eigenvalues --- 0.17281 0.18827 0.20084 0.20370 0.21646 Eigenvalues --- 0.22482 0.24581 0.24848 0.28710 0.29649 Eigenvalues --- 0.30492 0.31167 0.32619 0.33142 0.39428 Eigenvalues --- 0.40098 0.40202 0.40235 0.40770 0.42411 Eigenvalues --- 0.43077 0.45167 0.51540 0.54216 0.56429 Eigenvalues --- 0.65974 0.79322 1.40545 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.43287 -0.41146 -0.28789 -0.28536 -0.25688 R27 D69 D57 D87 R30 1 -0.24812 -0.13996 0.13275 -0.11116 0.10945 RFO step: Lambda0=7.778230566D-05 Lambda=-1.00943947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.04202271 RMS(Int)= 0.00124815 Iteration 2 RMS(Cart)= 0.00138284 RMS(Int)= 0.00044171 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00044171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65258 -0.00723 0.00000 -0.01803 -0.01798 2.63460 R2 2.25014 0.00060 0.00000 0.00273 0.00273 2.25286 R3 2.79447 0.00035 0.00000 -0.00522 -0.00487 2.78960 R4 2.63546 -0.00457 0.00000 -0.01507 -0.01545 2.62000 R5 2.24873 -0.00034 0.00000 0.00207 0.00285 2.25158 R6 4.50154 -0.00142 0.00000 0.02402 0.02488 4.52642 R7 2.80004 0.00132 0.00000 0.00387 0.00407 2.80411 R8 5.25283 0.00474 0.00000 -0.06643 -0.06714 5.18569 R9 2.03114 0.00559 0.00000 0.01483 0.01521 2.04635 R10 2.04781 0.00007 0.00000 0.00192 0.00192 2.04973 R11 2.86579 0.00809 0.00000 0.02180 0.02202 2.88781 R12 2.04086 -0.00018 0.00000 0.00268 0.00268 2.04354 R13 2.05073 -0.00013 0.00000 -0.00137 -0.00137 2.04936 R14 2.85847 0.00777 0.00000 0.01958 0.01958 2.87805 R15 5.47573 -0.00289 0.00000 0.12034 0.11965 5.59538 R16 2.02797 0.00001 0.00000 -0.00036 -0.00036 2.02761 R17 2.63395 -0.00810 0.00000 0.01351 0.01391 2.64786 R18 2.58600 -0.00492 0.00000 -0.00820 -0.00788 2.57812 R19 2.02822 0.00016 0.00000 -0.00012 -0.00012 2.02810 R20 2.59677 -0.00318 0.00000 -0.00067 -0.00059 2.59618 R21 2.02931 0.00464 0.00000 -0.00153 -0.00133 2.02798 R22 4.33352 -0.00273 0.00000 0.09204 0.09116 4.42468 R23 4.69665 0.00198 0.00000 0.05479 0.05529 4.75194 R24 5.04416 -0.00457 0.00000 0.07111 0.07076 5.11491 R25 2.02707 0.00201 0.00000 -0.00017 0.00003 2.02710 R26 4.16074 0.00034 0.00000 -0.04104 -0.04121 4.11952 R27 4.62874 0.00155 0.00000 -0.07471 -0.07407 4.55467 R28 4.85565 -0.00084 0.00000 -0.10877 -0.10902 4.74663 R29 2.00769 0.00048 0.00000 -0.00195 -0.00187 2.00582 R30 2.59967 -0.00413 0.00000 -0.01093 -0.01112 2.58854 R31 2.00828 -0.00007 0.00000 -0.00589 -0.00615 2.00213 A1 2.12691 -0.00028 0.00000 0.00517 0.00503 2.13194 A2 1.86840 -0.00015 0.00000 -0.01663 -0.01637 1.85203 A3 2.28784 0.00045 0.00000 0.01151 0.01137 2.29920 A4 2.14235 -0.00293 0.00000 -0.00282 -0.00227 2.14008 A5 1.33252 -0.00559 0.00000 -0.00848 -0.00698 1.32553 A6 1.86448 0.00071 0.00000 -0.01626 -0.01689 1.84759 A7 2.27628 0.00219 0.00000 0.01888 0.01886 2.29514 A8 1.91217 0.00132 0.00000 0.01846 0.01764 1.92980 A9 1.86180 -0.00100 0.00000 -0.00153 -0.00147 1.86034 A10 1.95278 -0.00233 0.00000 0.01996 0.01953 1.97231 A11 1.85573 0.00147 0.00000 -0.00599 -0.00564 1.85010 A12 1.85772 -0.00045 0.00000 0.00090 0.00093 1.85865 A13 1.93898 0.00224 0.00000 -0.00770 -0.00769 1.93128 A14 1.85103 0.00257 0.00000 0.00926 0.00927 1.86031 A15 1.89407 0.00127 0.00000 -0.06522 -0.06542 1.82865 A16 2.11739 0.00120 0.00000 -0.02438 -0.02590 2.09149 A17 0.88314 0.00056 0.00000 -0.00109 -0.00145 0.88169 A18 1.36200 0.00074 0.00000 -0.05451 -0.05373 1.30828 A19 2.07696 0.00597 0.00000 0.01667 0.01639 2.09335 A20 2.10092 0.00319 0.00000 -0.00924 -0.00916 2.09176 A21 2.07922 -0.00867 0.00000 -0.01355 -0.01369 2.06553 A22 2.07898 0.00353 0.00000 0.00412 0.00426 2.08324 A23 2.08408 -0.00561 0.00000 -0.01549 -0.01592 2.06816 A24 2.08917 0.00279 0.00000 0.00328 0.00301 2.09218 A25 2.08896 -0.00831 0.00000 -0.00405 -0.00428 2.08468 A26 2.02805 0.00929 0.00000 0.00975 0.00933 2.03739 A27 1.70416 -0.00574 0.00000 -0.01596 -0.01577 1.68838 A28 2.12368 -0.00376 0.00000 -0.01463 -0.01512 2.10857 A29 2.09616 -0.00121 0.00000 -0.00070 -0.00018 2.09598 A30 1.64364 0.00835 0.00000 0.00989 0.00970 1.65333 A31 1.53513 0.00526 0.00000 -0.00766 -0.00743 1.52770 A32 1.40229 -0.00070 0.00000 0.01088 0.01127 1.41356 A33 2.09160 -0.00121 0.00000 -0.01009 -0.01075 2.08084 A34 2.02392 0.00314 0.00000 0.00453 0.00469 2.02861 A35 1.73822 -0.00272 0.00000 0.01202 0.01187 1.75008 A36 2.18317 -0.00264 0.00000 0.01600 0.01527 2.19845 A37 2.09267 -0.00263 0.00000 0.00140 0.00189 2.09456 A38 1.63938 0.00543 0.00000 0.03834 0.03836 1.67774 A39 1.45463 0.00369 0.00000 0.04693 0.04723 1.50185 A40 1.43925 -0.00053 0.00000 -0.05434 -0.05440 1.38485 A41 1.75171 0.00133 0.00000 -0.04057 -0.04068 1.71103 A42 1.63227 -0.00149 0.00000 -0.04662 -0.04691 1.58536 A43 2.08816 -0.00060 0.00000 0.01958 0.01831 2.10648 A44 1.87934 0.00087 0.00000 0.00700 0.00572 1.88506 A45 1.86310 -0.00573 0.00000 -0.02467 -0.02507 1.83803 A46 1.24438 0.00289 0.00000 0.00280 0.00357 1.24795 A47 2.26898 -0.00381 0.00000 -0.02784 -0.02867 2.24031 A48 2.21828 0.00066 0.00000 0.01057 0.00960 2.22788 A49 1.66061 0.00115 0.00000 -0.01436 -0.01496 1.64565 A50 1.47756 0.00023 0.00000 -0.00758 -0.00756 1.47001 A51 1.88720 -0.00237 0.00000 -0.00231 -0.00172 1.88549 A52 2.09162 -0.00012 0.00000 -0.00145 -0.00240 2.08922 A53 0.83398 0.00247 0.00000 -0.00415 -0.00458 0.82940 A54 0.95148 0.00287 0.00000 -0.00250 -0.00272 0.94876 A55 1.65910 -0.00770 0.00000 0.03510 0.03496 1.69406 A56 2.27888 0.00388 0.00000 -0.04178 -0.04205 2.23684 A57 1.88752 -0.00407 0.00000 0.01294 0.01265 1.90018 A58 2.31306 -0.00363 0.00000 0.02638 0.02597 2.33903 A59 1.33597 0.00089 0.00000 -0.03681 -0.03676 1.29921 A60 2.20998 0.00349 0.00000 0.01314 0.01332 2.22330 D1 2.99095 0.00396 0.00000 -0.05287 -0.05315 2.93780 D2 -0.14178 0.00190 0.00000 -0.05801 -0.05824 -0.20002 D3 -1.87588 0.00462 0.00000 0.07655 0.07657 -1.79931 D4 -2.27066 0.00384 0.00000 0.08682 0.08642 -2.18424 D5 2.78292 0.00128 0.00000 0.11338 0.11387 2.89678 D6 0.06936 -0.00084 0.00000 0.03491 0.03451 0.10387 D7 1.27569 0.00230 0.00000 0.07083 0.07087 1.34656 D8 0.88091 0.00152 0.00000 0.08111 0.08072 0.96163 D9 -0.34870 -0.00104 0.00000 0.10767 0.10816 -0.24054 D10 -3.06225 -0.00316 0.00000 0.02920 0.02881 -3.03344 D11 -2.99776 -0.00405 0.00000 0.04210 0.04264 -2.95511 D12 1.73357 -0.00511 0.00000 0.10356 0.10392 1.83749 D13 0.15608 -0.00213 0.00000 0.05667 0.05688 0.21296 D14 -1.96604 -0.00279 0.00000 0.08887 0.08848 -1.87757 D15 1.82667 -0.00262 0.00000 -0.02388 -0.02398 1.80268 D16 2.21286 -0.00238 0.00000 -0.00675 -0.00679 2.20607 D17 -0.11083 0.00184 0.00000 -0.03175 -0.03148 -0.14231 D18 -2.82847 -0.00115 0.00000 -0.05496 -0.05482 -2.88330 D19 -1.30140 -0.00045 0.00000 -0.00755 -0.00773 -1.30913 D20 -0.91521 -0.00021 0.00000 0.00959 0.00946 -0.90575 D21 3.04428 0.00401 0.00000 -0.01542 -0.01522 3.02906 D22 0.32664 0.00103 0.00000 -0.03863 -0.03857 0.28808 D23 -2.63582 -0.00001 0.00000 -0.04877 -0.04799 -2.68380 D24 -2.21655 -0.00058 0.00000 -0.07259 -0.07289 -2.28944 D25 -2.69352 -0.00102 0.00000 -0.01575 -0.01588 -2.70939 D26 -0.61327 -0.00007 0.00000 -0.04632 -0.04526 -0.65852 D27 -0.19400 -0.00064 0.00000 -0.07014 -0.07016 -0.26416 D28 -0.67097 -0.00108 0.00000 -0.01331 -0.01315 -0.68411 D29 2.69608 0.00506 0.00000 0.10437 0.10427 2.80035 D30 -0.85201 0.00266 0.00000 0.09411 0.09427 -0.75774 D31 0.94727 0.00063 0.00000 0.05434 0.05463 1.00190 D32 0.88327 0.00281 0.00000 0.03324 0.03282 0.91609 D33 -1.56087 0.00351 0.00000 0.10945 0.10939 -1.45148 D34 1.17422 0.00111 0.00000 0.09918 0.09940 1.27362 D35 2.97351 -0.00092 0.00000 0.05941 0.05975 3.03326 D36 2.90951 0.00126 0.00000 0.03831 0.03794 2.94745 D37 -2.83135 0.00057 0.00000 0.05085 0.05083 -2.78052 D38 0.70279 0.00132 0.00000 0.03756 0.03749 0.74028 D39 -1.09884 0.00503 0.00000 0.05196 0.05184 -1.04699 D40 -0.95210 -0.00185 0.00000 0.02500 0.02518 -0.92692 D41 1.44023 -0.00146 0.00000 0.04843 0.04841 1.48864 D42 -1.30882 -0.00071 0.00000 0.03513 0.03508 -1.27374 D43 -3.11045 0.00300 0.00000 0.04953 0.04943 -3.06102 D44 -2.96371 -0.00388 0.00000 0.02258 0.02277 -2.94094 D45 -2.04292 0.00159 0.00000 -0.03646 -0.03678 -2.07969 D46 -1.51256 0.00109 0.00000 -0.01852 -0.01871 -1.53127 D47 2.32057 0.00056 0.00000 -0.02242 -0.02257 2.29800 D48 -1.34826 0.00004 0.00000 0.00154 0.00031 -1.34795 D49 0.56634 0.00178 0.00000 0.01906 0.01952 0.58587 D50 1.09671 0.00128 0.00000 0.03701 0.03759 1.13429 D51 -1.35335 0.00075 0.00000 0.03310 0.03373 -1.31962 D52 1.26100 0.00023 0.00000 0.05707 0.05661 1.31761 D53 0.01777 -0.00080 0.00000 -0.01497 -0.01439 0.00337 D54 -2.85841 -0.00419 0.00000 0.01849 0.01901 -2.83940 D55 2.91700 0.00189 0.00000 -0.04423 -0.04365 2.87335 D56 0.04082 -0.00150 0.00000 -0.01077 -0.01025 0.03057 D57 -2.78145 -0.00355 0.00000 -0.02506 -0.02477 -2.80623 D58 -0.04783 -0.00206 0.00000 -0.00893 -0.00889 -0.05671 D59 1.73461 -0.00027 0.00000 -0.01157 -0.01134 1.72328 D60 1.30662 0.00048 0.00000 -0.00072 -0.00016 1.30646 D61 0.60590 -0.00664 0.00000 0.00095 0.00083 0.60673 D62 -2.94366 -0.00514 0.00000 0.01707 0.01671 -2.92695 D63 -1.16122 -0.00336 0.00000 0.01443 0.01426 -1.14695 D64 -1.58921 -0.00260 0.00000 0.02529 0.02544 -1.56377 D65 -0.62276 0.00397 0.00000 -0.02153 -0.02084 -0.64359 D66 2.94138 0.00511 0.00000 -0.01144 -0.01096 2.93042 D67 1.18214 0.00383 0.00000 0.01369 0.01385 1.19599 D68 1.59183 0.00281 0.00000 0.02414 0.02450 1.61633 D69 2.78582 0.00046 0.00000 0.01202 0.01257 2.79839 D70 0.06677 0.00159 0.00000 0.02211 0.02245 0.08922 D71 -1.69247 0.00031 0.00000 0.04724 0.04726 -1.64521 D72 -1.28279 -0.00071 0.00000 0.05769 0.05791 -1.22488 D73 0.75691 0.01357 0.00000 0.03380 0.03414 0.79105 D74 -1.20090 0.01392 0.00000 0.05026 0.05040 -1.15050 D75 2.86387 0.00579 0.00000 0.02901 0.02903 2.89291 D76 0.90606 0.00614 0.00000 0.04547 0.04530 0.95135 D77 -0.92623 -0.00385 0.00000 0.03266 0.03278 -0.89345 D78 -0.38688 -0.00099 0.00000 -0.00821 -0.00784 -0.39472 D79 1.01099 -0.00687 0.00000 0.02752 0.02783 1.03883 D80 -3.04087 -0.00341 0.00000 0.03171 0.03155 -3.00932 D81 -2.50152 -0.00054 0.00000 -0.00917 -0.00907 -2.51059 D82 -1.10365 -0.00642 0.00000 0.02656 0.02661 -1.07704 D83 0.02477 -0.00060 0.00000 -0.00180 -0.00172 0.02304 D84 -0.93229 0.00128 0.00000 0.01610 0.01631 -0.91598 D85 -1.75416 0.00071 0.00000 0.01009 0.01078 -1.74338 D86 -1.71421 0.00319 0.00000 -0.00147 -0.00171 -1.71592 D87 2.70564 0.00136 0.00000 0.01846 0.01858 2.72422 D88 1.89305 -0.00117 0.00000 -0.05516 -0.05543 1.83762 D89 0.93600 0.00070 0.00000 -0.03726 -0.03740 0.89860 D90 0.11413 0.00013 0.00000 -0.04327 -0.04294 0.07120 D91 0.15408 0.00261 0.00000 -0.05483 -0.05543 0.09865 D92 -1.70926 0.00078 0.00000 -0.03490 -0.03513 -1.74439 D93 1.95488 -0.00438 0.00000 -0.08105 -0.08060 1.87428 D94 0.99783 -0.00251 0.00000 -0.06315 -0.06257 0.93526 D95 0.17596 -0.00308 0.00000 -0.06915 -0.06810 0.10786 D96 0.21591 -0.00060 0.00000 -0.08071 -0.08059 0.13532 D97 -1.64743 -0.00243 0.00000 -0.06078 -0.06030 -1.70772 D98 -2.64748 -0.00252 0.00000 -0.09063 -0.09092 -2.73839 D99 2.67865 -0.00065 0.00000 -0.07273 -0.07288 2.60577 D100 1.85679 -0.00122 0.00000 -0.07873 -0.07842 1.77837 D101 1.89674 0.00126 0.00000 -0.09029 -0.09091 1.80583 D102 0.03340 -0.00056 0.00000 -0.07036 -0.07061 -0.03722 Item Value Threshold Converged? Maximum Force 0.013917 0.000450 NO RMS Force 0.003523 0.000300 NO Maximum Displacement 0.191948 0.001800 NO RMS Displacement 0.042256 0.001200 NO Predicted change in Energy=-4.080621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954533 -0.427164 2.704713 2 6 0 2.150422 1.767517 3.312341 3 8 0 1.718666 0.893762 2.326250 4 8 0 1.889052 2.929912 3.299798 5 8 0 1.485980 -1.349967 2.112981 6 6 0 4.681561 1.459093 1.996644 7 6 0 4.682937 -0.017765 1.638390 8 1 0 3.809959 1.961553 1.596052 9 1 0 5.544766 1.903432 1.512966 10 1 0 3.790895 -0.273730 1.083272 11 1 0 5.522463 -0.220129 0.982390 12 6 0 5.629010 -0.532265 3.888670 13 1 0 6.000901 -1.258278 4.585701 14 6 0 5.659080 0.830044 4.215078 15 1 0 6.058933 1.135301 5.163100 16 6 0 4.844770 -0.931399 2.846116 17 1 0 4.643047 -1.974251 2.693012 18 6 0 4.870578 1.694219 3.494735 19 1 0 4.722436 2.699198 3.839328 20 6 0 2.828709 -0.363171 3.892512 21 1 0 2.975731 -1.218422 4.503713 22 6 0 2.964108 0.952691 4.248210 23 1 0 3.208851 1.338809 5.203989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.285652 0.000000 3 O 1.394171 1.386447 0.000000 4 O 3.410039 1.191484 2.263345 0.000000 5 O 1.192164 3.405679 2.265821 4.459637 0.000000 6 C 3.390576 2.869294 3.034301 3.414619 4.256300 7 C 2.957844 3.521786 3.176624 4.388037 3.495788 8 H 3.221444 2.395279 2.459039 2.744149 4.078512 9 H 4.443164 3.844190 4.039790 4.196507 5.236255 10 H 2.454554 3.438981 2.683685 4.335125 2.744307 11 H 3.967289 4.555224 4.185162 5.338053 4.341425 12 C 3.861940 4.209718 4.445840 5.130372 4.581092 13 H 4.538938 5.059948 5.298484 6.008475 5.148521 14 C 4.193500 3.742255 4.370193 4.411382 5.156164 15 H 5.032998 4.370523 5.190759 4.907181 6.032552 16 C 2.937297 3.842007 3.657047 4.883831 3.463258 17 H 3.101890 4.538455 4.112422 5.657163 3.270052 18 C 3.691574 2.727250 3.455523 3.233331 4.757291 19 H 4.326982 2.785858 3.817282 2.893507 5.463576 20 C 1.476193 2.310087 2.294613 3.475436 2.437912 21 H 2.214800 3.319086 3.283730 4.454094 2.819976 22 C 2.303394 1.483872 2.290966 2.442259 3.470777 23 H 3.307318 2.209615 3.271100 2.810591 4.444337 6 7 8 9 10 6 C 0.000000 7 C 1.519690 0.000000 8 H 1.082879 2.163696 0.000000 9 H 1.084668 2.109378 1.737767 0.000000 10 H 2.151792 1.081394 2.293424 2.828557 0.000000 11 H 2.134388 1.084477 2.840596 2.188953 1.735332 12 C 2.905672 2.494700 3.845018 3.403481 3.363892 13 H 3.978439 3.458691 4.909739 4.432399 4.256815 14 C 2.504535 2.882873 3.399832 2.909749 3.810071 15 H 3.468204 3.955567 4.297023 3.765351 4.875897 16 C 2.542182 1.522997 3.317026 3.209914 2.156571 17 H 3.503465 2.222984 4.169881 4.152352 2.491827 18 C 1.528165 2.532216 2.191204 2.103736 3.294495 19 H 2.221490 3.496796 2.531605 2.592572 4.159557 20 C 3.216834 2.939139 3.411879 4.263413 2.970797 21 H 4.045286 3.544885 4.388926 5.028964 3.640928 22 C 2.876740 3.272204 2.960947 3.878822 3.493496 23 H 3.531346 4.089831 3.710303 4.404424 4.463112 11 12 13 14 15 11 H 0.000000 12 C 2.924935 0.000000 13 H 3.780279 1.072963 0.000000 14 C 3.401735 1.401189 2.148323 0.000000 15 H 4.427565 2.142378 2.462921 1.073224 0.000000 16 C 2.106810 1.364280 2.114154 2.374835 3.333746 17 H 2.603180 2.116848 2.436936 3.348594 4.216087 18 C 3.225145 2.384876 3.344409 1.373837 2.123210 19 H 4.162284 3.356585 4.225300 2.124200 2.446297 20 C 3.968070 2.805404 3.368165 3.088497 3.780763 21 H 4.458941 2.808732 3.026543 3.388198 3.934583 22 C 4.311179 3.071817 3.771524 2.697965 3.232385 23 H 5.060137 3.329887 3.862989 2.690800 2.857631 16 17 18 19 20 16 C 0.000000 17 H 1.073161 0.000000 18 C 2.704671 3.761942 0.000000 19 H 3.765989 4.812637 1.072694 0.000000 20 C 2.341437 2.706696 2.925801 3.600991 0.000000 21 H 2.514621 2.574851 3.618282 4.340522 1.061432 22 C 3.008745 3.715436 2.179958 2.511810 1.369798 23 H 3.659185 4.397532 2.410229 2.450285 2.182021 21 22 23 21 H 0.000000 22 C 2.186126 0.000000 23 H 2.661608 1.059481 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416830 1.169840 -0.217722 2 6 0 -1.454668 -1.115287 -0.186589 3 8 0 -1.900797 0.039007 0.438558 4 8 0 -1.883310 -2.195241 0.077224 5 8 0 -1.830392 2.263637 0.014287 6 6 0 0.858748 -0.702074 1.459683 7 6 0 1.022181 0.808172 1.416066 8 1 0 -0.128955 -0.982366 1.803933 9 1 0 1.561241 -1.075800 2.196797 10 1 0 0.102327 1.297265 1.706015 11 1 0 1.770121 1.102527 2.144098 12 6 0 2.371824 0.572095 -0.668702 13 1 0 2.950442 1.031970 -1.446497 14 6 0 2.251048 -0.822983 -0.618676 15 1 0 2.743924 -1.420798 -1.361308 16 6 0 1.502637 1.324283 0.066136 17 1 0 1.435571 2.382741 -0.097704 18 6 0 1.241496 -1.366793 0.137964 19 1 0 1.002159 -2.408238 0.044248 20 6 0 -0.387811 0.687725 -1.159968 21 1 0 -0.023123 1.317434 -1.932695 22 6 0 -0.394302 -0.681724 -1.129735 23 1 0 -0.063654 -1.343494 -1.888176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125934 0.8968792 0.6874192 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8698696639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.600228997 A.U. after 15 cycles Convg = 0.3193D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753619 -0.004210140 0.001036684 2 6 0.000762718 0.000738848 0.000526576 3 8 -0.009484234 0.001850461 -0.004974683 4 8 0.001629030 -0.001089882 0.000883170 5 8 0.002825635 0.001515262 -0.000214061 6 6 0.005018502 0.016349962 0.004623909 7 6 -0.008368210 -0.020984765 -0.004304207 8 1 0.003608866 -0.000046035 0.003684191 9 1 -0.001100887 0.004646077 0.002095748 10 1 0.001962436 -0.002626446 -0.000595548 11 1 -0.000131142 -0.002056360 0.000449383 12 6 -0.003625862 0.000420569 0.001357255 13 1 0.001476705 0.001046376 0.000395088 14 6 -0.004656037 0.000559746 0.000290523 15 1 0.001274002 0.000288937 -0.000563637 16 6 0.000970239 -0.000294675 -0.004838432 17 1 0.000396673 -0.000148625 -0.001243324 18 6 0.004464762 0.003729048 -0.003767015 19 1 0.002589926 0.001911153 -0.001126121 20 6 0.004148056 -0.002200195 -0.000744511 21 1 -0.002000139 0.000266176 0.001747577 22 6 0.000842985 0.001396642 0.000968338 23 1 -0.003357642 -0.001062134 0.004313097 ------------------------------------------------------------------- Cartesian Forces: Max 0.020984765 RMS 0.004271300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022234206 RMS 0.005020055 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04279 -0.00961 0.00152 0.00203 0.00507 Eigenvalues --- 0.00674 0.00811 0.01103 0.01342 0.01507 Eigenvalues --- 0.01713 0.01789 0.01850 0.02249 0.02512 Eigenvalues --- 0.02729 0.03133 0.03347 0.03460 0.03704 Eigenvalues --- 0.04453 0.04963 0.05213 0.05782 0.06092 Eigenvalues --- 0.06367 0.06630 0.08084 0.08352 0.09106 Eigenvalues --- 0.11736 0.13695 0.13951 0.14120 0.16580 Eigenvalues --- 0.17140 0.18812 0.20120 0.20388 0.21639 Eigenvalues --- 0.22381 0.24451 0.24725 0.28642 0.29570 Eigenvalues --- 0.30421 0.31030 0.32507 0.33028 0.39493 Eigenvalues --- 0.40110 0.40213 0.40235 0.40769 0.42525 Eigenvalues --- 0.43016 0.45310 0.51708 0.54189 0.56596 Eigenvalues --- 0.65963 0.79666 1.44885 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R23 R28 1 -0.44180 -0.39506 -0.30284 -0.26678 -0.25524 R27 D57 D69 D98 D5 1 -0.22624 0.13492 -0.13409 0.12169 -0.12020 RFO step: Lambda0=2.485793384D-04 Lambda=-1.11414462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.05279342 RMS(Int)= 0.00280146 Iteration 2 RMS(Cart)= 0.00201322 RMS(Int)= 0.00108330 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00108328 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 0.01204 0.00000 0.02544 0.02529 2.65989 R2 2.25286 -0.00218 0.00000 -0.00719 -0.00719 2.24567 R3 2.78960 0.00057 0.00000 -0.00276 -0.00315 2.78645 R4 2.62000 0.01019 0.00000 0.01817 0.01833 2.63833 R5 2.25158 0.00167 0.00000 -0.00324 -0.00141 2.25016 R6 4.52642 0.00374 0.00000 0.09192 0.09415 4.62057 R7 2.80411 -0.00097 0.00000 0.00656 0.00802 2.81214 R8 5.18569 -0.00494 0.00000 -0.08364 -0.08355 5.10214 R9 2.04635 -0.00625 0.00000 -0.01236 -0.01105 2.03530 R10 2.04973 0.00009 0.00000 -0.00153 -0.00153 2.04820 R11 2.88781 -0.01262 0.00000 -0.02712 -0.02572 2.86210 R12 2.04354 -0.00069 0.00000 -0.00419 -0.00419 2.03935 R13 2.04936 0.00001 0.00000 0.00217 0.00217 2.05154 R14 2.87805 -0.01117 0.00000 -0.02021 -0.02021 2.85784 R15 5.59538 0.00351 0.00000 0.12040 0.11522 5.71060 R16 2.02761 0.00006 0.00000 0.00097 0.00097 2.02858 R17 2.64786 0.01259 0.00000 -0.01273 -0.01207 2.63579 R18 2.57812 0.01048 0.00000 0.01353 0.01318 2.59129 R19 2.02810 0.00006 0.00000 0.00028 0.00028 2.02838 R20 2.59618 -0.00057 0.00000 0.00572 0.00672 2.60289 R21 2.02798 -0.00596 0.00000 0.00422 0.00470 2.03268 R22 4.42468 -0.00106 0.00000 -0.07641 -0.07700 4.34768 R23 4.75194 -0.00240 0.00000 -0.02277 -0.02202 4.72992 R24 5.11491 0.00597 0.00000 -0.00785 -0.00786 5.10705 R25 2.02710 -0.00166 0.00000 -0.00369 -0.00383 2.02327 R26 4.11952 0.00178 0.00000 -0.02452 -0.02544 4.09408 R27 4.55467 0.00193 0.00000 -0.00601 -0.00564 4.54903 R28 4.74663 0.00453 0.00000 -0.02466 -0.02406 4.72258 R29 2.00582 0.00101 0.00000 -0.00069 -0.00070 2.00512 R30 2.58854 0.00696 0.00000 0.02145 0.02073 2.60927 R31 2.00213 0.00152 0.00000 0.01108 0.01160 2.01373 A1 2.13194 0.00035 0.00000 -0.00735 -0.00715 2.12479 A2 1.85203 -0.00038 0.00000 0.01168 0.01129 1.86332 A3 2.29920 0.00002 0.00000 -0.00435 -0.00416 2.29504 A4 2.14008 0.00410 0.00000 0.00765 0.00927 2.14935 A5 1.32553 0.00918 0.00000 0.10856 0.10858 1.43411 A6 1.84759 0.00000 0.00000 0.01942 0.01835 1.86594 A7 2.29514 -0.00404 0.00000 -0.02680 -0.02741 2.26773 A8 1.92980 -0.00272 0.00000 -0.02131 -0.02042 1.90938 A9 1.86034 0.00168 0.00000 0.00328 0.00393 1.86426 A10 1.97231 0.00147 0.00000 -0.00964 -0.01162 1.96069 A11 1.85010 -0.00224 0.00000 -0.00199 -0.00072 1.84937 A12 1.85865 0.00046 0.00000 -0.00719 -0.00717 1.85148 A13 1.93128 -0.00213 0.00000 0.00899 0.00900 1.94028 A14 1.86031 -0.00316 0.00000 -0.01738 -0.01737 1.84294 A15 1.82865 -0.00049 0.00000 -0.04733 -0.05074 1.77791 A16 2.09149 -0.00033 0.00000 0.00190 -0.00326 2.08823 A17 0.88169 -0.00073 0.00000 -0.01127 -0.01107 0.87062 A18 1.30828 0.00000 0.00000 -0.03898 -0.03800 1.27028 A19 2.09335 -0.00926 0.00000 -0.01747 -0.01743 2.07593 A20 2.09176 -0.00495 0.00000 0.00648 0.00666 2.09842 A21 2.06553 0.01362 0.00000 0.01375 0.01335 2.07887 A22 2.08324 -0.00441 0.00000 -0.00251 -0.00326 2.07997 A23 2.06816 0.00588 0.00000 -0.00060 0.00037 2.06853 A24 2.09218 -0.00223 0.00000 0.00667 0.00621 2.09839 A25 2.08468 0.01402 0.00000 0.01600 0.01530 2.09998 A26 2.03739 -0.01227 0.00000 -0.02504 -0.02508 2.01231 A27 1.68838 0.00428 0.00000 0.02150 0.02168 1.71006 A28 2.10857 0.00220 0.00000 0.02747 0.02723 2.13579 A29 2.09598 -0.00102 0.00000 -0.00661 -0.00668 2.08930 A30 1.65333 -0.01133 0.00000 -0.01399 -0.01445 1.63888 A31 1.52770 -0.00731 0.00000 -0.03243 -0.03210 1.49560 A32 1.41356 0.00197 0.00000 0.04455 0.04466 1.45822 A33 2.08084 0.00021 0.00000 -0.00201 -0.00081 2.08004 A34 2.02861 -0.00411 0.00000 -0.01378 -0.01404 2.01457 A35 1.75008 0.00440 0.00000 0.03274 0.03220 1.78228 A36 2.19845 0.00417 0.00000 0.03090 0.02920 2.22765 A37 2.09456 0.00429 0.00000 0.00810 0.00739 2.10195 A38 1.67774 -0.00711 0.00000 -0.01314 -0.01422 1.66352 A39 1.50185 -0.00450 0.00000 0.01019 0.00989 1.51174 A40 1.38485 0.00137 0.00000 -0.02081 -0.02029 1.36456 A41 1.71103 -0.00491 0.00000 -0.04072 -0.04146 1.66957 A42 1.58536 0.00002 0.00000 -0.05152 -0.05165 1.53371 A43 2.10648 0.00042 0.00000 0.00309 0.00286 2.10933 A44 1.88506 0.00079 0.00000 0.00432 0.00463 1.88969 A45 1.83803 0.00821 0.00000 -0.00083 -0.00155 1.83648 A46 1.24795 -0.00274 0.00000 0.03740 0.03782 1.28578 A47 2.24031 0.00570 0.00000 0.00033 -0.00115 2.23916 A48 2.22788 -0.00223 0.00000 -0.00325 -0.00324 2.22464 A49 1.64565 -0.00121 0.00000 0.01015 0.00841 1.65405 A50 1.47001 0.00004 0.00000 0.03117 0.03024 1.50025 A51 1.88549 0.00196 0.00000 -0.01120 -0.01103 1.87446 A52 2.08922 0.00058 0.00000 0.00472 0.00423 2.09345 A53 0.82940 -0.00405 0.00000 -0.03071 -0.03037 0.79903 A54 0.94876 -0.00480 0.00000 -0.03687 -0.03665 0.91211 A55 1.69406 0.00993 0.00000 0.07620 0.07574 1.76980 A56 2.23684 -0.00511 0.00000 -0.05754 -0.05805 2.17879 A57 1.90018 0.00527 0.00000 0.01360 0.01367 1.91384 A58 2.33903 0.00447 0.00000 0.01655 0.01574 2.35477 A59 1.29921 -0.00018 0.00000 -0.01339 -0.01300 1.28621 A60 2.22330 -0.00422 0.00000 -0.00602 -0.00571 2.21759 D1 2.93780 -0.00298 0.00000 0.00651 0.00697 2.94477 D2 -0.20002 -0.00075 0.00000 0.01044 0.01009 -0.18994 D3 -1.79931 -0.00714 0.00000 0.01662 0.01799 -1.78132 D4 -2.18424 -0.00645 0.00000 0.02207 0.02318 -2.16106 D5 2.89678 -0.00314 0.00000 0.01100 0.01205 2.90883 D6 0.10387 0.00003 0.00000 0.00087 0.00141 0.10528 D7 1.34656 -0.00461 0.00000 0.02108 0.02153 1.36809 D8 0.96163 -0.00393 0.00000 0.02653 0.02673 0.98836 D9 -0.24054 -0.00061 0.00000 0.01546 0.01559 -0.22494 D10 -3.03344 0.00256 0.00000 0.00533 0.00496 -3.02849 D11 -2.95511 0.00343 0.00000 -0.00557 -0.00587 -2.96099 D12 1.83749 0.00430 0.00000 0.02787 0.02607 1.86356 D13 0.21296 0.00141 0.00000 -0.01438 -0.01465 0.19831 D14 -1.87757 0.00366 0.00000 0.12965 0.12559 -1.75198 D15 1.80268 0.00374 0.00000 0.02824 0.02840 1.83108 D16 2.20607 0.00327 0.00000 0.03894 0.03867 2.24474 D17 -0.14231 -0.00186 0.00000 0.01214 0.01295 -0.12936 D18 -2.88330 0.00290 0.00000 0.04168 0.04144 -2.84185 D19 -1.30913 0.00128 0.00000 0.01748 0.01795 -1.29118 D20 -0.90575 0.00082 0.00000 0.02818 0.02822 -0.87752 D21 3.02906 -0.00432 0.00000 0.00139 0.00250 3.03156 D22 0.28808 0.00044 0.00000 0.03092 0.03099 0.31907 D23 -2.68380 -0.00012 0.00000 -0.09260 -0.09013 -2.77393 D24 -2.28944 0.00098 0.00000 -0.12150 -0.12389 -2.41332 D25 -2.70939 0.00201 0.00000 -0.01406 -0.01310 -2.72250 D26 -0.65852 -0.00101 0.00000 -0.09818 -0.09484 -0.75337 D27 -0.26416 0.00009 0.00000 -0.12709 -0.12860 -0.39276 D28 -0.68411 0.00112 0.00000 -0.01964 -0.01782 -0.70193 D29 2.80035 -0.00626 0.00000 0.07745 0.07644 2.87678 D30 -0.75774 -0.00426 0.00000 0.06022 0.06016 -0.69758 D31 1.00190 -0.00059 0.00000 0.07353 0.07371 1.07561 D32 0.91609 -0.00322 0.00000 0.03878 0.03746 0.95355 D33 -1.45148 -0.00484 0.00000 0.07507 0.07461 -1.37687 D34 1.27362 -0.00283 0.00000 0.05784 0.05833 1.33195 D35 3.03326 0.00084 0.00000 0.07115 0.07189 3.10515 D36 2.94745 -0.00180 0.00000 0.03640 0.03563 2.98308 D37 -2.78052 0.00016 0.00000 0.03419 0.03438 -2.74614 D38 0.74028 -0.00150 0.00000 0.07945 0.07927 0.81955 D39 -1.04699 -0.00756 0.00000 0.03396 0.03392 -1.01308 D40 -0.92692 0.00267 0.00000 0.02255 0.02257 -0.90434 D41 1.48864 0.00246 0.00000 0.04784 0.04804 1.53668 D42 -1.27374 0.00080 0.00000 0.09310 0.09293 -1.18081 D43 -3.06102 -0.00526 0.00000 0.04761 0.04758 -3.01344 D44 -2.94094 0.00497 0.00000 0.03620 0.03623 -2.90471 D45 -2.07969 -0.00282 0.00000 -0.08476 -0.08692 -2.16662 D46 -1.53127 -0.00178 0.00000 -0.06488 -0.06646 -1.59773 D47 2.29800 -0.00159 0.00000 -0.03854 -0.03866 2.25934 D48 -1.34795 -0.00069 0.00000 -0.00689 -0.00921 -1.35716 D49 0.58587 -0.00205 0.00000 0.03508 0.03602 0.62189 D50 1.13429 -0.00101 0.00000 0.05495 0.05648 1.19077 D51 -1.31962 -0.00081 0.00000 0.08130 0.08429 -1.23534 D52 1.31761 0.00009 0.00000 0.11294 0.11374 1.43135 D53 0.00337 -0.00058 0.00000 -0.03436 -0.03448 -0.03111 D54 -2.83940 0.00257 0.00000 -0.04858 -0.04797 -2.88737 D55 2.87335 -0.00368 0.00000 -0.02200 -0.02268 2.85067 D56 0.03057 -0.00054 0.00000 -0.03622 -0.03616 -0.00559 D57 -2.80623 0.00242 0.00000 0.02961 0.02955 -2.77667 D58 -0.05671 0.00182 0.00000 -0.02098 -0.02102 -0.07773 D59 1.72328 0.00147 0.00000 0.00983 0.01000 1.73327 D60 1.30646 -0.00011 0.00000 0.01265 0.01304 1.31950 D61 0.60673 0.00621 0.00000 0.02110 0.02142 0.62815 D62 -2.92695 0.00562 0.00000 -0.02949 -0.02915 -2.95610 D63 -1.14695 0.00527 0.00000 0.00131 0.00187 -1.14509 D64 -1.56377 0.00369 0.00000 0.00413 0.00491 -1.55886 D65 -0.64359 -0.00619 0.00000 -0.02416 -0.02428 -0.66787 D66 2.93042 -0.00620 0.00000 -0.00089 -0.00190 2.92853 D67 1.19599 -0.00530 0.00000 0.00580 0.00469 1.20068 D68 1.61633 -0.00409 0.00000 0.01912 0.01755 1.63387 D69 2.79839 -0.00266 0.00000 -0.03684 -0.03624 2.76215 D70 0.08922 -0.00267 0.00000 -0.01357 -0.01386 0.07536 D71 -1.64521 -0.00176 0.00000 -0.00688 -0.00727 -1.65249 D72 -1.22488 -0.00056 0.00000 0.00645 0.00559 -1.21929 D73 0.79105 -0.02099 0.00000 0.02370 0.02359 0.81464 D74 -1.15050 -0.02223 0.00000 0.03350 0.03306 -1.11744 D75 2.89291 -0.00807 0.00000 0.04099 0.03998 2.93288 D76 0.95135 -0.00932 0.00000 0.05078 0.04944 1.00080 D77 -0.89345 0.00489 0.00000 0.06538 0.06620 -0.82726 D78 -0.39472 0.00041 0.00000 -0.02152 -0.02196 -0.41668 D79 1.03883 0.00764 0.00000 0.06016 0.06061 1.09944 D80 -3.00932 0.00561 0.00000 0.06341 0.06355 -2.94577 D81 -2.51059 0.00112 0.00000 -0.02350 -0.02461 -2.53520 D82 -1.07704 0.00835 0.00000 0.05819 0.05796 -1.01908 D83 0.02304 0.00111 0.00000 -0.00840 -0.00913 0.01391 D84 -0.91598 -0.00205 0.00000 -0.02872 -0.02847 -0.94445 D85 -1.74338 -0.00044 0.00000 -0.02068 -0.01942 -1.76279 D86 -1.71592 -0.00320 0.00000 -0.05099 -0.05063 -1.76656 D87 2.72422 -0.00251 0.00000 -0.03783 -0.03744 2.68678 D88 1.83762 -0.00076 0.00000 -0.05246 -0.05413 1.78349 D89 0.89860 -0.00392 0.00000 -0.07278 -0.07347 0.82512 D90 0.07120 -0.00231 0.00000 -0.06474 -0.06442 0.00678 D91 0.09865 -0.00507 0.00000 -0.09505 -0.09564 0.00302 D92 -1.74439 -0.00438 0.00000 -0.08189 -0.08244 -1.82683 D93 1.87428 0.00509 0.00000 -0.07614 -0.07703 1.79725 D94 0.93526 0.00192 0.00000 -0.09647 -0.09637 0.83889 D95 0.10786 0.00353 0.00000 -0.08842 -0.08732 0.02055 D96 0.13532 0.00078 0.00000 -0.11873 -0.11854 0.01678 D97 -1.70772 0.00147 0.00000 -0.10557 -0.10534 -1.81307 D98 -2.73839 0.00380 0.00000 -0.02128 -0.02243 -2.76082 D99 2.60577 0.00064 0.00000 -0.04160 -0.04177 2.56400 D100 1.77837 0.00225 0.00000 -0.03356 -0.03272 1.74566 D101 1.80583 -0.00051 0.00000 -0.06387 -0.06393 1.74189 D102 -0.03722 0.00018 0.00000 -0.05071 -0.05074 -0.08796 Item Value Threshold Converged? Maximum Force 0.022234 0.000450 NO RMS Force 0.005020 0.000300 NO Maximum Displacement 0.290035 0.001800 NO RMS Displacement 0.052496 0.001200 NO Predicted change in Energy=-6.195702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978317 -0.488779 2.736014 2 6 0 2.156327 1.732517 3.255679 3 8 0 1.717951 0.821550 2.292774 4 8 0 1.899089 2.894509 3.217538 5 8 0 1.521896 -1.437495 2.184820 6 6 0 4.733411 1.536340 2.014010 7 6 0 4.619003 -0.020740 1.621263 8 1 0 3.921222 2.115033 1.607241 9 1 0 5.646055 1.929575 1.581345 10 1 0 3.702723 -0.247859 1.098316 11 1 0 5.425180 -0.280831 0.942280 12 6 0 5.600717 -0.527687 3.866349 13 1 0 5.997933 -1.258032 4.545443 14 6 0 5.641030 0.819656 4.224832 15 1 0 6.041037 1.094626 5.182180 16 6 0 4.796944 -0.917437 2.825975 17 1 0 4.623673 -1.964247 2.649390 18 6 0 4.872658 1.713150 3.511753 19 1 0 4.725156 2.710327 3.872602 20 6 0 2.848348 -0.371908 3.920758 21 1 0 3.013562 -1.203473 4.558770 22 6 0 2.972363 0.966555 4.236436 23 1 0 3.182795 1.383639 5.194196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288207 0.000000 3 O 1.407555 1.396145 0.000000 4 O 3.418300 1.190735 2.277094 0.000000 5 O 1.188360 3.405616 2.270105 4.469344 0.000000 6 C 3.494701 2.867332 3.111532 3.365484 4.380263 7 C 2.904298 3.436568 3.094588 4.294729 3.452081 8 H 3.439308 2.445101 2.645270 2.699937 4.325600 9 H 4.542465 3.875620 4.142927 4.200949 5.358174 10 H 2.390329 3.311714 2.551409 4.197461 2.711408 11 H 3.891219 4.482274 4.096659 5.262404 4.256454 12 C 3.794859 4.164765 4.401414 5.082759 4.504673 13 H 4.474717 5.036350 5.264734 5.983933 5.063562 14 C 4.164618 3.730380 4.373031 4.395655 5.120903 15 H 4.999659 4.382840 5.206948 4.924950 5.984851 16 C 2.852454 3.765603 3.576111 4.804354 3.377496 17 H 3.030250 4.485694 4.041170 5.599433 3.180301 18 C 3.718531 2.728444 3.497576 3.213143 4.786954 19 H 4.367062 2.817018 3.886723 2.906834 5.505807 20 C 1.474526 2.312970 2.313540 3.473484 2.430726 21 H 2.214713 3.324596 3.303643 4.453584 2.813445 22 C 2.314603 1.488119 2.317843 2.430448 3.477419 23 H 3.316530 2.221082 3.298479 2.799608 4.446766 6 7 8 9 10 6 C 0.000000 7 C 1.609918 0.000000 8 H 1.077032 2.246913 0.000000 9 H 1.083859 2.204576 1.734968 0.000000 10 H 2.254813 1.079178 2.426933 2.958222 0.000000 11 H 2.220193 1.085627 2.905895 2.311511 1.729824 12 C 2.905785 2.502233 3.861119 3.355806 3.367891 13 H 3.976894 3.461672 4.931869 4.366982 4.262760 14 C 2.495023 2.920510 3.389325 2.867048 3.830369 15 H 3.455763 3.993288 4.279607 3.717413 4.893662 16 C 2.585410 1.512303 3.383500 3.221113 2.151850 17 H 3.559474 2.198701 4.268493 4.165073 2.489973 18 C 1.514557 2.577725 2.166542 2.090802 3.322497 19 H 2.198336 3.540978 2.476398 2.589882 4.182452 20 C 3.290982 2.923391 3.562063 4.312406 2.951529 21 H 4.115854 3.550386 4.532973 5.060737 3.655528 22 C 2.892252 3.244272 3.021920 3.889157 3.443258 23 H 3.541371 4.098880 3.734496 4.406629 4.439409 11 12 13 14 15 11 H 0.000000 12 C 2.939716 0.000000 13 H 3.777003 1.073477 0.000000 14 C 3.468834 1.394801 2.132360 0.000000 15 H 4.499768 2.134758 2.437682 1.073373 0.000000 16 C 2.085247 1.371253 2.124841 2.384696 3.338842 17 H 2.527949 2.121158 2.445884 3.356658 4.216711 18 C 3.299004 2.382679 3.341060 1.377392 2.130260 19 H 4.245450 3.354308 4.221440 2.130148 2.461103 20 C 3.939503 2.757312 3.330966 3.051453 3.732985 21 H 4.443666 2.762156 2.984900 3.332890 3.851689 22 C 4.292289 3.045976 3.768069 2.672733 3.213658 23 H 5.086997 3.355994 3.914627 2.701974 2.872842 16 17 18 19 20 16 C 0.000000 17 H 1.075647 0.000000 18 C 2.719561 3.785355 0.000000 19 H 3.776408 4.833031 1.070669 0.000000 20 C 2.300691 2.702535 2.934721 3.609003 0.000000 21 H 2.502967 2.610932 3.613748 4.326455 1.061063 22 C 2.977906 3.719562 2.166493 2.499079 1.380767 23 H 3.675445 4.445279 2.407245 2.426022 2.194413 21 22 23 21 H 0.000000 22 C 2.194224 0.000000 23 H 2.669374 1.065620 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448863 1.131647 -0.210214 2 6 0 -1.390245 -1.155734 -0.191573 3 8 0 -1.900878 -0.026063 0.450546 4 8 0 -1.756259 -2.262886 0.049465 5 8 0 -1.903334 2.203976 0.025933 6 6 0 0.943577 -0.810598 1.438073 7 6 0 0.907794 0.798841 1.454224 8 1 0 0.023953 -1.237559 1.801382 9 1 0 1.728610 -1.139614 2.109059 10 1 0 -0.059490 1.187005 1.734073 11 1 0 1.606526 1.166913 2.199130 12 6 0 2.301368 0.723474 -0.622658 13 1 0 2.874463 1.256222 -1.357570 14 6 0 2.277951 -0.670472 -0.665485 15 1 0 2.808645 -1.178900 -1.447785 16 6 0 1.370988 1.383237 0.138552 17 1 0 1.267362 2.450008 0.047581 18 6 0 1.319914 -1.334927 0.067914 19 1 0 1.144953 -2.379555 -0.088526 20 6 0 -0.403644 0.700359 -1.156646 21 1 0 -0.055821 1.352804 -1.917691 22 6 0 -0.351452 -0.679370 -1.144717 23 1 0 -0.019756 -1.316287 -1.932028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1988175 0.9114467 0.6933772 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6922858475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.600397637 A.U. after 16 cycles Convg = 0.4508D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002430208 0.004826077 0.003430439 2 6 -0.000625888 -0.001959453 0.003070478 3 8 -0.000232060 0.000033134 0.007322047 4 8 -0.000332263 0.000921851 -0.003099763 5 8 0.000263834 -0.004122939 -0.004088666 6 6 0.001289892 -0.023268037 -0.005812423 7 6 0.000846773 0.016177631 0.002656275 8 1 -0.001719217 -0.001196064 -0.000188522 9 1 0.000041943 -0.001316774 -0.001207105 10 1 0.000431982 0.003205647 -0.000254610 11 1 0.000636158 0.004511608 0.000061524 12 6 0.001585688 0.002577837 0.003159136 13 1 -0.000078685 -0.000500979 -0.000843672 14 6 -0.002086371 -0.002462820 -0.000985314 15 1 0.000941837 0.000716451 -0.000693935 16 6 -0.000951893 -0.002120551 0.000365833 17 1 -0.001340904 0.000802355 0.001487858 18 6 -0.001003608 0.000613264 0.001639137 19 1 0.002989951 0.003184323 0.001101835 20 6 0.009708221 0.003290029 -0.004990674 21 1 -0.003965240 -0.000203983 0.002312413 22 6 0.001029914 -0.001671005 -0.004144477 23 1 -0.004999857 -0.002037603 -0.000297814 ------------------------------------------------------------------- Cartesian Forces: Max 0.023268037 RMS 0.004352554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018223526 RMS 0.004627058 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04678 -0.00793 0.00158 0.00242 0.00505 Eigenvalues --- 0.00685 0.00907 0.01037 0.01345 0.01495 Eigenvalues --- 0.01680 0.01784 0.01893 0.02256 0.02519 Eigenvalues --- 0.02740 0.03142 0.03339 0.03494 0.03709 Eigenvalues --- 0.04491 0.05017 0.05211 0.05772 0.06098 Eigenvalues --- 0.06372 0.06637 0.08075 0.08369 0.09118 Eigenvalues --- 0.11751 0.13834 0.14036 0.14252 0.16574 Eigenvalues --- 0.17116 0.18916 0.20125 0.20420 0.21764 Eigenvalues --- 0.22536 0.24558 0.24891 0.28708 0.29627 Eigenvalues --- 0.30454 0.31038 0.32516 0.32978 0.39547 Eigenvalues --- 0.40122 0.40231 0.40236 0.40769 0.42626 Eigenvalues --- 0.43135 0.45457 0.51757 0.54091 0.56754 Eigenvalues --- 0.65991 0.79570 1.49561 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R23 R28 1 -0.44426 -0.37885 -0.29674 -0.25222 -0.23842 R27 D57 D69 D87 D22 1 -0.21298 0.14126 -0.13514 -0.12380 0.11969 RFO step: Lambda0=5.455716075D-04 Lambda=-9.55531016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04091530 RMS(Int)= 0.00100871 Iteration 2 RMS(Cart)= 0.00083470 RMS(Int)= 0.00049652 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65989 -0.00991 0.00000 -0.01884 -0.01841 2.64149 R2 2.24567 0.00509 0.00000 0.00598 0.00598 2.25166 R3 2.78645 -0.00026 0.00000 0.00097 0.00119 2.78764 R4 2.63833 -0.00887 0.00000 -0.01103 -0.01101 2.62732 R5 2.25016 -0.00227 0.00000 0.00145 0.00228 2.25245 R6 4.62057 -0.00238 0.00000 0.06665 0.06612 4.68669 R7 2.81214 -0.00020 0.00000 -0.00727 -0.00761 2.80452 R8 5.10214 0.00590 0.00000 -0.06662 -0.06591 5.03624 R9 2.03530 0.00734 0.00000 0.00812 0.00834 2.04364 R10 2.04820 0.00004 0.00000 0.00215 0.00215 2.05034 R11 2.86210 0.00956 0.00000 0.00638 0.00695 2.86905 R12 2.03935 -0.00092 0.00000 -0.00065 -0.00065 2.03870 R13 2.05154 -0.00065 0.00000 -0.00209 -0.00209 2.04945 R14 2.85784 0.01198 0.00000 0.01406 0.01406 2.87190 R15 5.71060 -0.00505 0.00000 0.03045 0.02951 5.74011 R16 2.02858 -0.00022 0.00000 -0.00057 -0.00057 2.02801 R17 2.63579 -0.01367 0.00000 0.01012 0.01061 2.64641 R18 2.59129 -0.00582 0.00000 -0.00933 -0.00895 2.58234 R19 2.02838 -0.00008 0.00000 -0.00011 -0.00011 2.02827 R20 2.60289 -0.00449 0.00000 -0.00714 -0.00704 2.59585 R21 2.03268 0.00516 0.00000 -0.00334 -0.00272 2.02995 R22 4.34768 -0.00246 0.00000 0.03695 0.03645 4.38413 R23 4.72992 0.00298 0.00000 0.06635 0.06639 4.79632 R24 5.10705 -0.00632 0.00000 0.02093 0.02084 5.12789 R25 2.02327 0.00325 0.00000 0.00422 0.00433 2.02760 R26 4.09408 0.00024 0.00000 0.12220 0.12173 4.21581 R27 4.54903 0.00120 0.00000 0.09747 0.09780 4.64683 R28 4.72258 -0.00026 0.00000 0.14824 0.14821 4.87079 R29 2.00512 0.00062 0.00000 0.00141 0.00167 2.00679 R30 2.60927 -0.00664 0.00000 -0.02130 -0.02206 2.58721 R31 2.01373 -0.00168 0.00000 -0.00054 -0.00059 2.01314 A1 2.12479 -0.00019 0.00000 0.00645 0.00650 2.13129 A2 1.86332 0.00019 0.00000 -0.01010 -0.01033 1.85300 A3 2.29504 0.00002 0.00000 0.00376 0.00382 2.29886 A4 2.14935 -0.00554 0.00000 -0.01064 -0.00944 2.13991 A5 1.43411 -0.00704 0.00000 0.09338 0.09290 1.52702 A6 1.86594 0.00142 0.00000 -0.00816 -0.00890 1.85704 A7 2.26773 0.00409 0.00000 0.01892 0.01843 2.28616 A8 1.90938 0.00142 0.00000 0.01722 0.01703 1.92641 A9 1.86426 -0.00134 0.00000 -0.00703 -0.00635 1.85791 A10 1.96069 -0.00361 0.00000 -0.01271 -0.01301 1.94768 A11 1.84937 0.00189 0.00000 -0.00235 -0.00284 1.84654 A12 1.85148 -0.00153 0.00000 0.00032 0.00024 1.85172 A13 1.94028 0.00458 0.00000 0.00796 0.00792 1.94820 A14 1.84294 0.00508 0.00000 0.00918 0.00914 1.85208 A15 1.77791 0.00215 0.00000 0.00369 0.00254 1.78045 A16 2.08823 0.00180 0.00000 0.03339 0.03178 2.12001 A17 0.87062 0.00061 0.00000 0.00394 0.00379 0.87440 A18 1.27028 0.00142 0.00000 0.01072 0.01055 1.28083 A19 2.07593 0.00742 0.00000 0.00918 0.00903 2.08496 A20 2.09842 0.00413 0.00000 -0.00118 -0.00119 2.09723 A21 2.07887 -0.01079 0.00000 -0.00620 -0.00617 2.07270 A22 2.07997 0.00471 0.00000 0.00081 0.00081 2.08079 A23 2.06853 -0.00632 0.00000 0.00128 0.00103 2.06956 A24 2.09839 0.00267 0.00000 -0.00194 -0.00182 2.09657 A25 2.09998 -0.01094 0.00000 -0.00824 -0.00808 2.09189 A26 2.01231 0.01148 0.00000 0.00418 0.00380 2.01611 A27 1.71006 -0.00566 0.00000 0.03025 0.03045 1.74051 A28 2.13579 -0.00396 0.00000 0.03013 0.02968 2.16547 A29 2.08930 -0.00085 0.00000 -0.00075 -0.00050 2.08881 A30 1.63888 0.00948 0.00000 -0.01217 -0.01263 1.62626 A31 1.49560 0.00619 0.00000 -0.02864 -0.02868 1.46693 A32 1.45822 -0.00148 0.00000 0.01162 0.01171 1.46993 A33 2.08004 -0.00288 0.00000 -0.00104 -0.00157 2.07847 A34 2.01457 0.00558 0.00000 0.01074 0.01156 2.02613 A35 1.78228 -0.00386 0.00000 -0.02794 -0.02805 1.75423 A36 2.22765 -0.00363 0.00000 -0.04098 -0.04101 2.18664 A37 2.10195 -0.00355 0.00000 -0.00183 -0.00223 2.09972 A38 1.66352 0.00661 0.00000 -0.01037 -0.01054 1.65298 A39 1.51174 0.00447 0.00000 0.00892 0.00867 1.52041 A40 1.36456 -0.00035 0.00000 0.01352 0.01363 1.37819 A41 1.66957 0.00364 0.00000 0.00193 0.00225 1.67182 A42 1.53371 -0.00037 0.00000 -0.01945 -0.01887 1.51484 A43 2.10933 -0.00174 0.00000 -0.01759 -0.01761 2.09173 A44 1.88969 0.00003 0.00000 0.00354 0.00310 1.89280 A45 1.83648 -0.00751 0.00000 -0.01195 -0.01258 1.82390 A46 1.28578 0.00360 0.00000 0.03142 0.03171 1.31749 A47 2.23916 -0.00549 0.00000 -0.01314 -0.01444 2.22472 A48 2.22464 0.00209 0.00000 0.00999 0.01048 2.23512 A49 1.65405 0.00180 0.00000 0.02059 0.02005 1.67410 A50 1.50025 0.00067 0.00000 0.03678 0.03614 1.53639 A51 1.87446 -0.00239 0.00000 0.00615 0.00658 1.88104 A52 2.09345 -0.00058 0.00000 -0.00371 -0.00410 2.08934 A53 0.79903 0.00314 0.00000 -0.00719 -0.00709 0.79194 A54 0.91211 0.00424 0.00000 -0.01237 -0.01187 0.90024 A55 1.76980 -0.00967 0.00000 0.03824 0.03822 1.80802 A56 2.17879 0.00532 0.00000 -0.02911 -0.02915 2.14964 A57 1.91384 -0.00491 0.00000 0.00435 0.00397 1.91781 A58 2.35477 -0.00406 0.00000 -0.01049 -0.01111 2.34366 A59 1.28621 0.00083 0.00000 -0.00947 -0.00927 1.27694 A60 2.21759 0.00395 0.00000 -0.00987 -0.00989 2.20770 D1 2.94477 0.00495 0.00000 0.04225 0.04292 2.98769 D2 -0.18994 0.00240 0.00000 0.02764 0.02791 -0.16202 D3 -1.78132 0.00591 0.00000 0.01172 0.01241 -1.76891 D4 -2.16106 0.00528 0.00000 0.02148 0.02264 -2.13842 D5 2.90883 0.00077 0.00000 -0.00799 -0.00751 2.90131 D6 0.10528 -0.00077 0.00000 0.00037 0.00041 0.10569 D7 1.36809 0.00302 0.00000 -0.00487 -0.00462 1.36347 D8 0.98836 0.00239 0.00000 0.00489 0.00560 0.99396 D9 -0.22494 -0.00212 0.00000 -0.02458 -0.02455 -0.24949 D10 -3.02849 -0.00366 0.00000 -0.01623 -0.01663 -3.04511 D11 -2.96099 -0.00472 0.00000 -0.03724 -0.03802 -2.99901 D12 1.86356 -0.00652 0.00000 -0.02666 -0.02758 1.83598 D13 0.19831 -0.00298 0.00000 -0.04397 -0.04424 0.15407 D14 -1.75198 -0.00437 0.00000 0.06523 0.06495 -1.68703 D15 1.83108 -0.00232 0.00000 0.05930 0.05910 1.89018 D16 2.24474 -0.00184 0.00000 0.04965 0.04986 2.29460 D17 -0.12936 0.00279 0.00000 0.04562 0.04562 -0.08374 D18 -2.84185 -0.00024 0.00000 0.06325 0.06295 -2.77891 D19 -1.29118 -0.00028 0.00000 0.05238 0.05259 -1.23860 D20 -0.87752 0.00020 0.00000 0.04273 0.04335 -0.83418 D21 3.03156 0.00483 0.00000 0.03870 0.03911 3.07067 D22 0.31907 0.00180 0.00000 0.05634 0.05643 0.37550 D23 -2.77393 0.00077 0.00000 -0.05519 -0.05423 -2.82817 D24 -2.41332 -0.00011 0.00000 -0.07274 -0.07474 -2.48806 D25 -2.72250 -0.00097 0.00000 -0.02159 -0.02145 -2.74394 D26 -0.75337 0.00031 0.00000 -0.06905 -0.06815 -0.82152 D27 -0.39276 -0.00057 0.00000 -0.08660 -0.08866 -0.48141 D28 -0.70193 -0.00144 0.00000 -0.03544 -0.03536 -0.73730 D29 2.87678 0.00518 0.00000 -0.00297 -0.00389 2.87289 D30 -0.69758 0.00235 0.00000 0.01519 0.01442 -0.68317 D31 1.07561 0.00068 0.00000 0.02726 0.02640 1.10201 D32 0.95355 0.00444 0.00000 0.02039 0.01958 0.97313 D33 -1.37687 0.00281 0.00000 -0.01945 -0.01978 -1.39665 D34 1.33195 -0.00002 0.00000 -0.00129 -0.00147 1.33048 D35 3.10515 -0.00169 0.00000 0.01078 0.01051 3.11566 D36 2.98308 0.00208 0.00000 0.00391 0.00369 2.98677 D37 -2.74614 0.00054 0.00000 0.00320 0.00363 -2.74251 D38 0.81955 0.00122 0.00000 0.01503 0.01518 0.83473 D39 -1.01308 0.00567 0.00000 0.00547 0.00531 -1.00777 D40 -0.90434 -0.00275 0.00000 -0.02062 -0.02097 -0.92531 D41 1.53668 -0.00269 0.00000 -0.00612 -0.00572 1.53095 D42 -1.18081 -0.00201 0.00000 0.00571 0.00582 -1.17500 D43 -3.01344 0.00244 0.00000 -0.00385 -0.00405 -3.01749 D44 -2.90471 -0.00598 0.00000 -0.02994 -0.03033 -2.93503 D45 -2.16662 0.00287 0.00000 -0.04823 -0.04907 -2.21568 D46 -1.59773 0.00178 0.00000 -0.06199 -0.06260 -1.66033 D47 2.25934 0.00074 0.00000 -0.01834 -0.01840 2.24095 D48 -1.35716 0.00034 0.00000 -0.01877 -0.01931 -1.37646 D49 0.62189 0.00244 0.00000 0.01901 0.01877 0.64066 D50 1.19077 0.00135 0.00000 0.00525 0.00524 1.19601 D51 -1.23534 0.00031 0.00000 0.04891 0.04944 -1.18590 D52 1.43135 -0.00009 0.00000 0.04847 0.04853 1.47988 D53 -0.03111 -0.00003 0.00000 -0.00275 -0.00273 -0.03384 D54 -2.88737 -0.00454 0.00000 -0.00298 -0.00253 -2.88990 D55 2.85067 0.00382 0.00000 0.00470 0.00432 2.85499 D56 -0.00559 -0.00068 0.00000 0.00446 0.00452 -0.00107 D57 -2.77667 -0.00359 0.00000 -0.00407 -0.00405 -2.78072 D58 -0.07773 -0.00151 0.00000 -0.01536 -0.01515 -0.09289 D59 1.73327 -0.00067 0.00000 -0.03058 -0.03052 1.70275 D60 1.31950 0.00059 0.00000 -0.01865 -0.01845 1.30105 D61 0.62815 -0.00796 0.00000 -0.01317 -0.01269 0.61546 D62 -2.95610 -0.00587 0.00000 -0.02446 -0.02380 -2.97989 D63 -1.14509 -0.00504 0.00000 -0.03968 -0.03916 -1.18425 D64 -1.55886 -0.00378 0.00000 -0.02775 -0.02710 -1.58596 D65 -0.66787 0.00626 0.00000 0.02528 0.02490 -0.64297 D66 2.92853 0.00693 0.00000 0.00304 0.00235 2.93088 D67 1.20068 0.00499 0.00000 -0.01423 -0.01473 1.18595 D68 1.63387 0.00373 0.00000 -0.01895 -0.01959 1.61428 D69 2.76215 0.00138 0.00000 0.02457 0.02466 2.78681 D70 0.07536 0.00206 0.00000 0.00233 0.00210 0.07747 D71 -1.65249 0.00012 0.00000 -0.01494 -0.01497 -1.66746 D72 -1.21929 -0.00115 0.00000 -0.01966 -0.01983 -1.23912 D73 0.81464 0.01788 0.00000 0.07029 0.07004 0.88468 D74 -1.11744 0.01822 0.00000 0.06841 0.06865 -1.04879 D75 2.93288 0.00770 0.00000 0.06436 0.06405 2.99693 D76 1.00080 0.00805 0.00000 0.06247 0.06266 1.06346 D77 -0.82726 -0.00641 0.00000 0.02090 0.02111 -0.80614 D78 -0.41668 -0.00146 0.00000 -0.01133 -0.01121 -0.42789 D79 1.09944 -0.00935 0.00000 0.03702 0.03765 1.13708 D80 -2.94577 -0.00449 0.00000 0.03189 0.03202 -2.91374 D81 -2.53520 0.00046 0.00000 -0.00034 -0.00030 -2.53549 D82 -1.01908 -0.00744 0.00000 0.04801 0.04856 -0.97052 D83 0.01391 -0.00124 0.00000 -0.02743 -0.02763 -0.01372 D84 -0.94445 0.00040 0.00000 -0.05153 -0.05171 -0.99616 D85 -1.76279 -0.00032 0.00000 -0.05511 -0.05493 -1.81772 D86 -1.76656 0.00251 0.00000 -0.08402 -0.08326 -1.84982 D87 2.68678 0.00043 0.00000 -0.04425 -0.04416 2.64262 D88 1.78349 -0.00014 0.00000 -0.02875 -0.02903 1.75446 D89 0.82512 0.00150 0.00000 -0.05285 -0.05311 0.77202 D90 0.00678 0.00078 0.00000 -0.05644 -0.05633 -0.04954 D91 0.00302 0.00361 0.00000 -0.08535 -0.08466 -0.08164 D92 -1.82683 0.00153 0.00000 -0.04558 -0.04556 -1.87239 D93 1.79725 -0.00451 0.00000 -0.05767 -0.05777 1.73949 D94 0.83889 -0.00287 0.00000 -0.08177 -0.08184 0.75704 D95 0.02055 -0.00359 0.00000 -0.08536 -0.08506 -0.06452 D96 0.01678 -0.00076 0.00000 -0.11427 -0.11339 -0.09661 D97 -1.81307 -0.00284 0.00000 -0.07450 -0.07430 -1.88736 D98 -2.76082 -0.00191 0.00000 -0.01131 -0.01163 -2.77245 D99 2.56400 -0.00026 0.00000 -0.03542 -0.03571 2.52829 D100 1.74566 -0.00098 0.00000 -0.03900 -0.03893 1.70673 D101 1.74189 0.00185 0.00000 -0.06791 -0.06726 1.67464 D102 -0.08796 -0.00024 0.00000 -0.02814 -0.02816 -0.11612 Item Value Threshold Converged? Maximum Force 0.018224 0.000450 NO RMS Force 0.004627 0.000300 NO Maximum Displacement 0.187669 0.001800 NO RMS Displacement 0.040808 0.001200 NO Predicted change in Energy=-4.362810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936765 -0.536286 2.791267 2 6 0 2.131352 1.702282 3.228396 3 8 0 1.655128 0.753168 2.330967 4 8 0 1.886467 2.864175 3.124639 5 8 0 1.489994 -1.508014 2.266032 6 6 0 4.764386 1.536092 2.013371 7 6 0 4.645040 0.035508 1.617180 8 1 0 3.964185 2.146581 1.617755 9 1 0 5.682563 1.909148 1.571791 10 1 0 3.730893 -0.148549 1.074651 11 1 0 5.453033 -0.218002 0.939634 12 6 0 5.585355 -0.541567 3.859394 13 1 0 5.957137 -1.291125 4.531439 14 6 0 5.657125 0.808270 4.225394 15 1 0 6.054954 1.069893 5.187312 16 6 0 4.786091 -0.896418 2.809337 17 1 0 4.601484 -1.935465 2.608790 18 6 0 4.920886 1.722562 3.511963 19 1 0 4.799191 2.723742 3.878124 20 6 0 2.835055 -0.371839 3.949768 21 1 0 3.012902 -1.191445 4.601187 22 6 0 2.947401 0.964662 4.224640 23 1 0 3.140003 1.401617 5.176930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289133 0.000000 3 O 1.397815 1.390318 0.000000 4 O 3.417134 1.191944 2.267110 0.000000 5 O 1.191525 3.412255 2.268133 4.473303 0.000000 6 C 3.591004 2.904613 3.222006 3.358740 4.477953 7 C 3.006690 3.419470 3.156597 4.228890 3.571805 8 H 3.561649 2.480090 2.789627 2.665062 4.460712 9 H 4.636623 3.924059 4.258271 4.211147 5.453128 10 H 2.513166 3.259252 2.588479 4.084221 2.879091 11 H 3.986727 4.467605 4.159695 5.195619 4.373688 12 C 3.801728 4.166913 4.411249 5.081410 4.499423 13 H 4.445377 5.029418 5.246761 5.984644 5.013430 14 C 4.207806 3.771517 4.428078 4.433539 5.154537 15 H 5.027954 4.430793 5.255235 4.985013 6.001528 16 C 2.872051 3.738514 3.571120 4.759127 3.396099 17 H 3.015249 4.440570 3.998368 5.538408 3.159362 18 C 3.811401 2.803984 3.605504 3.265119 4.874422 19 H 4.472418 2.929658 4.020198 3.011880 5.608688 20 C 1.475158 2.305982 2.297473 3.471663 2.436196 21 H 2.205246 3.321948 3.283134 4.460617 2.805782 22 C 2.308416 1.484090 2.302324 2.437978 3.474810 23 H 3.300702 2.214624 3.274881 2.814663 4.434164 6 7 8 9 10 6 C 0.000000 7 C 1.556586 0.000000 8 H 1.081448 2.218150 0.000000 9 H 1.084994 2.142204 1.735312 0.000000 10 H 2.187994 1.078833 2.370023 2.879285 0.000000 11 H 2.168869 1.084523 2.875373 2.230936 1.728821 12 C 2.898010 2.498946 3.857367 3.353891 3.368722 13 H 3.969443 3.460413 4.927397 4.367683 4.267438 14 C 2.493944 2.902457 3.384805 2.873010 3.814847 15 H 3.457863 3.975381 4.274613 3.730284 4.878508 16 C 2.559519 1.519744 3.369754 3.194743 2.163767 17 H 3.526013 2.206790 4.248694 4.126154 2.510892 18 C 1.518237 2.551949 2.164046 2.092661 3.295092 19 H 2.211115 3.515996 2.477825 2.600592 4.153405 20 C 3.333489 2.980426 3.613261 4.354994 3.019715 21 H 4.147763 3.615741 4.576923 5.090972 3.746944 22 C 2.918506 3.247176 3.037538 3.925656 3.431549 23 H 3.558765 4.099171 3.728535 4.440633 4.425026 11 12 13 14 15 11 H 0.000000 12 C 2.940613 0.000000 13 H 3.782430 1.073174 0.000000 14 C 3.448350 1.400418 2.142693 0.000000 15 H 4.479259 2.140255 2.452375 1.073313 0.000000 16 C 2.097821 1.366515 2.119617 2.381151 3.336339 17 H 2.541830 2.115411 2.439170 3.354977 4.218238 18 C 3.265861 2.385060 3.345962 1.373667 2.125766 19 H 4.209049 3.358668 4.229281 2.127364 2.454818 20 C 3.992290 2.757014 3.306180 3.071271 3.738697 21 H 4.506528 2.755015 2.946747 3.336464 3.835527 22 C 4.297459 3.059565 3.773753 2.714233 3.254949 23 H 5.091950 3.389929 3.950160 2.755609 2.933784 16 17 18 19 20 16 C 0.000000 17 H 1.074206 0.000000 18 C 2.714942 3.781389 0.000000 19 H 3.774657 4.833064 1.072960 0.000000 20 C 2.319979 2.713562 2.988123 3.666822 0.000000 21 H 2.538102 2.654581 3.649418 4.363752 1.061947 22 C 2.974471 3.709137 2.230912 2.577511 1.369091 23 H 3.687284 4.457285 2.458997 2.487533 2.178087 21 22 23 21 H 0.000000 22 C 2.189720 0.000000 23 H 2.659249 1.065308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534830 1.084680 -0.183324 2 6 0 -1.350673 -1.196960 -0.201664 3 8 0 -1.932098 -0.105247 0.433231 4 8 0 -1.649628 -2.322334 0.053071 5 8 0 -2.026287 2.134923 0.090888 6 6 0 1.055669 -0.844225 1.386375 7 6 0 0.926495 0.702768 1.500780 8 1 0 0.181192 -1.372582 1.740858 9 1 0 1.876817 -1.142838 2.029616 10 1 0 -0.056279 0.983153 1.846352 11 1 0 1.622790 1.062566 2.250386 12 6 0 2.236309 0.881946 -0.619837 13 1 0 2.737788 1.503133 -1.337017 14 6 0 2.318962 -0.511031 -0.737967 15 1 0 2.857557 -0.935825 -1.563476 16 6 0 1.290826 1.416459 0.209452 17 1 0 1.112737 2.475758 0.200110 18 6 0 1.445587 -1.284909 -0.013198 19 1 0 1.349669 -2.333026 -0.221749 20 6 0 -0.467498 0.718561 -1.133508 21 1 0 -0.158166 1.413648 -1.874385 22 6 0 -0.359082 -0.646000 -1.158593 23 1 0 -0.030585 -1.240466 -1.979313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994163 0.8930833 0.6854054 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1562302285 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602184735 A.U. after 16 cycles Convg = 0.5160D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262371 0.000010393 -0.003015457 2 6 -0.001059277 0.000200254 0.001541479 3 8 -0.004132249 0.000820367 -0.002426622 4 8 0.001248029 -0.001137618 -0.000617338 5 8 0.001448453 0.000908258 0.000406571 6 6 0.004508212 -0.000045513 -0.000061411 7 6 -0.008057913 -0.000865579 0.000551172 8 1 -0.000258406 -0.003133066 0.000604500 9 1 -0.000676063 0.002946254 0.000826716 10 1 -0.001098103 -0.001149910 0.000376749 11 1 0.000496034 0.000706674 0.000756825 12 6 -0.000430534 0.000785097 0.000111684 13 1 0.000031133 0.000142205 -0.000040496 14 6 -0.005609685 0.002067104 -0.000254992 15 1 0.000953487 0.000416162 -0.000516034 16 6 0.006401655 -0.004021420 -0.003931725 17 1 -0.002193999 0.000067569 0.001094083 18 6 0.005380479 -0.000604000 0.001697190 19 1 0.001647441 0.000979404 0.000011436 20 6 0.005118221 -0.001420311 -0.003236393 21 1 -0.001390785 0.001109240 0.002340979 22 6 -0.003098110 0.001935994 0.005148719 23 1 -0.000490392 -0.000717558 -0.001367636 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057913 RMS 0.002398232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005202374 RMS 0.001417503 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05028 -0.00304 0.00156 0.00220 0.00489 Eigenvalues --- 0.00699 0.00973 0.01091 0.01339 0.01493 Eigenvalues --- 0.01683 0.01786 0.01992 0.02253 0.02596 Eigenvalues --- 0.02746 0.03162 0.03347 0.03543 0.03734 Eigenvalues --- 0.04503 0.05048 0.05227 0.05764 0.06150 Eigenvalues --- 0.06376 0.06768 0.08070 0.08373 0.09133 Eigenvalues --- 0.11750 0.13901 0.14069 0.14315 0.16597 Eigenvalues --- 0.17166 0.19027 0.20117 0.20443 0.21825 Eigenvalues --- 0.22712 0.24623 0.25199 0.28765 0.29576 Eigenvalues --- 0.30501 0.31134 0.32474 0.32981 0.39586 Eigenvalues --- 0.40132 0.40234 0.40256 0.40773 0.42683 Eigenvalues --- 0.43274 0.45598 0.51816 0.53979 0.56762 Eigenvalues --- 0.66019 0.79715 1.51139 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43050 -0.40749 -0.28830 -0.27818 -0.25826 R27 D57 D69 D87 D98 1 -0.23680 0.14324 -0.13564 -0.11155 0.10819 RFO step: Lambda0=1.189954690D-04 Lambda=-4.26067055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.04164947 RMS(Int)= 0.00135966 Iteration 2 RMS(Cart)= 0.00111771 RMS(Int)= 0.00058493 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00058493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64149 0.00180 0.00000 -0.00596 -0.00536 2.63612 R2 2.25166 -0.00146 0.00000 -0.00409 -0.00409 2.24756 R3 2.78764 0.00152 0.00000 0.00741 0.00758 2.79522 R4 2.62732 0.00263 0.00000 0.00841 0.00862 2.63594 R5 2.25245 -0.00119 0.00000 0.00352 0.00408 2.25652 R6 4.68669 0.00109 0.00000 -0.03917 -0.03875 4.64794 R7 2.80452 0.00073 0.00000 0.00291 0.00259 2.80711 R8 5.03624 -0.00013 0.00000 -0.12663 -0.12612 4.91012 R9 2.04364 -0.00022 0.00000 -0.01158 -0.01062 2.03302 R10 2.05034 0.00010 0.00000 0.00003 0.00003 2.05038 R11 2.86905 -0.00166 0.00000 -0.00109 -0.00003 2.86902 R12 2.03870 0.00094 0.00000 0.00189 0.00189 2.04059 R13 2.04945 -0.00027 0.00000 0.00002 0.00002 2.04947 R14 2.87190 -0.00132 0.00000 0.00719 0.00719 2.87909 R15 5.74011 -0.00006 0.00000 -0.06199 -0.06332 5.67679 R16 2.02801 -0.00011 0.00000 -0.00011 -0.00011 2.02790 R17 2.64641 0.00247 0.00000 -0.00110 -0.00122 2.64518 R18 2.58234 0.00261 0.00000 0.00218 0.00202 2.58436 R19 2.02827 -0.00001 0.00000 -0.00004 -0.00004 2.02823 R20 2.59585 -0.00473 0.00000 -0.00296 -0.00291 2.59294 R21 2.02995 -0.00029 0.00000 0.00064 0.00065 2.03061 R22 4.38413 -0.00359 0.00000 -0.10449 -0.10476 4.27936 R23 4.79632 -0.00007 0.00000 -0.02810 -0.02767 4.76865 R24 5.12789 -0.00029 0.00000 -0.09707 -0.09692 5.03097 R25 2.02760 0.00010 0.00000 0.00273 0.00315 2.03075 R26 4.21581 0.00161 0.00000 0.07258 0.07167 4.28748 R27 4.64683 0.00035 0.00000 0.03107 0.03063 4.67746 R28 4.87079 0.00140 0.00000 0.09326 0.09299 4.96378 R29 2.00679 0.00176 0.00000 0.00499 0.00526 2.01205 R30 2.58721 0.00082 0.00000 0.00351 0.00312 2.59032 R31 2.01314 -0.00153 0.00000 -0.00407 -0.00354 2.00960 A1 2.13129 0.00028 0.00000 0.00297 0.00309 2.13438 A2 1.85300 0.00043 0.00000 0.00423 0.00398 1.85698 A3 2.29886 -0.00071 0.00000 -0.00725 -0.00713 2.29173 A4 2.13991 -0.00029 0.00000 -0.00560 -0.00484 2.13507 A5 1.52702 0.00063 0.00000 0.05240 0.05254 1.57956 A6 1.85704 0.00135 0.00000 0.00448 0.00412 1.86116 A7 2.28616 -0.00106 0.00000 0.00092 0.00037 2.28653 A8 1.92641 -0.00162 0.00000 -0.00072 -0.00098 1.92543 A9 1.85791 -0.00001 0.00000 0.00537 0.00606 1.86397 A10 1.94768 -0.00040 0.00000 -0.01407 -0.01341 1.93428 A11 1.84654 -0.00034 0.00000 -0.00025 -0.00100 1.84553 A12 1.85172 0.00099 0.00000 0.00544 0.00537 1.85709 A13 1.94820 -0.00231 0.00000 -0.01208 -0.01211 1.93609 A14 1.85208 0.00020 0.00000 -0.00701 -0.00704 1.84504 A15 1.78045 0.00091 0.00000 0.03123 0.03002 1.81047 A16 2.12001 0.00045 0.00000 0.06160 0.06060 2.18061 A17 0.87440 -0.00029 0.00000 0.01615 0.01646 0.89086 A18 1.28083 0.00075 0.00000 0.03018 0.03026 1.31108 A19 2.08496 -0.00107 0.00000 0.00262 0.00232 2.08727 A20 2.09723 -0.00160 0.00000 -0.00624 -0.00624 2.09099 A21 2.07270 0.00254 0.00000 0.00084 0.00097 2.07368 A22 2.08079 -0.00026 0.00000 -0.00230 -0.00271 2.07808 A23 2.06956 -0.00002 0.00000 0.00665 0.00704 2.07660 A24 2.09657 0.00050 0.00000 0.00014 -0.00017 2.09640 A25 2.09189 0.00418 0.00000 -0.00511 -0.00514 2.08675 A26 2.01611 -0.00031 0.00000 -0.00678 -0.00613 2.00998 A27 1.74051 -0.00520 0.00000 -0.00712 -0.00705 1.73347 A28 2.16547 -0.00508 0.00000 0.00072 -0.00007 2.16540 A29 2.08881 -0.00216 0.00000 0.00696 0.00621 2.09502 A30 1.62626 -0.00054 0.00000 0.01899 0.01877 1.64503 A31 1.46693 -0.00045 0.00000 -0.00158 -0.00096 1.46597 A32 1.46993 0.00066 0.00000 0.01537 0.01533 1.48526 A33 2.07847 -0.00158 0.00000 -0.00175 -0.00108 2.07738 A34 2.02613 0.00024 0.00000 0.00261 0.00345 2.02957 A35 1.75423 0.00054 0.00000 -0.02733 -0.02762 1.72661 A36 2.18664 0.00016 0.00000 -0.03693 -0.03757 2.14907 A37 2.09972 0.00122 0.00000 0.00094 -0.00035 2.09937 A38 1.65298 -0.00015 0.00000 0.00787 0.00740 1.66038 A39 1.52041 0.00060 0.00000 0.02937 0.02895 1.54936 A40 1.37819 0.00011 0.00000 0.00186 0.00199 1.38018 A41 1.67182 -0.00266 0.00000 -0.04066 -0.04024 1.63158 A42 1.51484 -0.00108 0.00000 -0.05686 -0.05616 1.45868 A43 2.09173 0.00115 0.00000 0.01048 0.01020 2.10193 A44 1.89280 0.00061 0.00000 0.00057 0.00037 1.89317 A45 1.82390 0.00142 0.00000 0.02817 0.02773 1.85163 A46 1.31749 0.00057 0.00000 0.04680 0.04685 1.36434 A47 2.22472 0.00131 0.00000 0.03564 0.03472 2.25945 A48 2.23512 -0.00190 0.00000 -0.02202 -0.02197 2.21314 A49 1.67410 0.00013 0.00000 0.02683 0.02621 1.70031 A50 1.53639 0.00042 0.00000 0.04876 0.04821 1.58460 A51 1.88104 -0.00073 0.00000 -0.00277 -0.00230 1.87874 A52 2.08934 0.00042 0.00000 0.00916 0.00884 2.09818 A53 0.79194 -0.00052 0.00000 0.00246 0.00283 0.79477 A54 0.90024 -0.00040 0.00000 -0.00183 -0.00104 0.89920 A55 1.80802 0.00009 0.00000 0.02094 0.02094 1.82896 A56 2.14964 -0.00059 0.00000 -0.03808 -0.03839 2.11126 A57 1.91781 0.00018 0.00000 -0.02572 -0.02592 1.89189 A58 2.34366 0.00007 0.00000 -0.03620 -0.03694 2.30673 A59 1.27694 -0.00026 0.00000 -0.02608 -0.02607 1.25087 A60 2.20770 0.00033 0.00000 0.00435 0.00413 2.21183 D1 2.98769 -0.00003 0.00000 0.03638 0.03645 3.02414 D2 -0.16202 0.00036 0.00000 0.03123 0.03112 -0.13091 D3 -1.76891 -0.00083 0.00000 -0.03116 -0.03068 -1.79959 D4 -2.13842 -0.00129 0.00000 -0.03286 -0.03286 -2.17128 D5 2.90131 -0.00100 0.00000 -0.04991 -0.04986 2.85146 D6 0.10569 -0.00018 0.00000 -0.01627 -0.01605 0.08964 D7 1.36347 -0.00037 0.00000 -0.03692 -0.03661 1.32686 D8 0.99396 -0.00084 0.00000 -0.03862 -0.03879 0.95517 D9 -0.24949 -0.00055 0.00000 -0.05567 -0.05579 -0.30528 D10 -3.04511 0.00027 0.00000 -0.02203 -0.02198 -3.06709 D11 -2.99901 -0.00058 0.00000 -0.04941 -0.04976 -3.04876 D12 1.83598 -0.00064 0.00000 -0.03110 -0.03153 1.80445 D13 0.15407 -0.00015 0.00000 -0.03282 -0.03297 0.12110 D14 -1.68703 -0.00103 0.00000 0.06695 0.06757 -1.61946 D15 1.89018 -0.00004 0.00000 0.00391 0.00381 1.89399 D16 2.29460 -0.00005 0.00000 0.00250 0.00245 2.29705 D17 -0.08374 -0.00010 0.00000 0.02183 0.02209 -0.06164 D18 -2.77891 -0.00020 0.00000 -0.00017 -0.00036 -2.77926 D19 -1.23860 0.00043 0.00000 0.02248 0.02265 -1.21595 D20 -0.83418 0.00042 0.00000 0.02107 0.02128 -0.81289 D21 3.07067 0.00036 0.00000 0.04039 0.04093 3.11160 D22 0.37550 0.00026 0.00000 0.01839 0.01848 0.39398 D23 -2.82817 0.00062 0.00000 -0.05146 -0.05107 -2.87924 D24 -2.48806 0.00083 0.00000 -0.06170 -0.06367 -2.55173 D25 -2.74394 0.00084 0.00000 -0.01229 -0.01189 -2.75583 D26 -0.82152 0.00001 0.00000 -0.05585 -0.05565 -0.87717 D27 -0.48141 0.00021 0.00000 -0.06609 -0.06825 -0.54967 D28 -0.73730 0.00022 0.00000 -0.01668 -0.01647 -0.75377 D29 2.87289 -0.00095 0.00000 -0.01904 -0.02043 2.85246 D30 -0.68317 -0.00091 0.00000 -0.01430 -0.01546 -0.69862 D31 1.10201 -0.00062 0.00000 -0.01129 -0.01227 1.08975 D32 0.97313 -0.00049 0.00000 -0.03022 -0.03085 0.94228 D33 -1.39665 -0.00136 0.00000 -0.01986 -0.02050 -1.41715 D34 1.33048 -0.00132 0.00000 -0.01512 -0.01552 1.31496 D35 3.11566 -0.00103 0.00000 -0.01211 -0.01233 3.10333 D36 2.98677 -0.00090 0.00000 -0.03104 -0.03092 2.95586 D37 -2.74251 0.00157 0.00000 0.00817 0.00812 -2.73439 D38 0.83473 -0.00190 0.00000 0.01814 0.01832 0.85304 D39 -1.00777 -0.00112 0.00000 0.02493 0.02464 -0.98313 D40 -0.92531 0.00057 0.00000 0.00216 0.00239 -0.92293 D41 1.53095 0.00145 0.00000 0.01182 0.01174 1.54269 D42 -1.17500 -0.00202 0.00000 0.02179 0.02194 -1.15305 D43 -3.01749 -0.00123 0.00000 0.02859 0.02826 -2.98923 D44 -2.93503 0.00045 0.00000 0.00581 0.00601 -2.92903 D45 -2.21568 -0.00042 0.00000 -0.06749 -0.06739 -2.28307 D46 -1.66033 -0.00038 0.00000 -0.07861 -0.07859 -1.73892 D47 2.24095 -0.00060 0.00000 -0.01129 -0.01116 2.22978 D48 -1.37646 -0.00079 0.00000 -0.03061 -0.03074 -1.40720 D49 0.64066 -0.00040 0.00000 0.00291 0.00253 0.64319 D50 1.19601 -0.00036 0.00000 -0.00821 -0.00867 1.18734 D51 -1.18590 -0.00057 0.00000 0.05911 0.05876 -1.12714 D52 1.47988 -0.00076 0.00000 0.03980 0.03917 1.51906 D53 -0.03384 -0.00083 0.00000 -0.00014 -0.00007 -0.03390 D54 -2.88990 -0.00177 0.00000 -0.01743 -0.01656 -2.90646 D55 2.85499 -0.00165 0.00000 -0.01329 -0.01364 2.84135 D56 -0.00107 -0.00259 0.00000 -0.03057 -0.03014 -0.03121 D57 -2.78072 -0.00427 0.00000 -0.00133 -0.00125 -2.78197 D58 -0.09289 -0.00010 0.00000 -0.01529 -0.01520 -0.10809 D59 1.70275 0.00133 0.00000 -0.00347 -0.00327 1.69948 D60 1.30105 0.00084 0.00000 0.00030 0.00090 1.30195 D61 0.61546 -0.00353 0.00000 0.01059 0.01108 0.62653 D62 -2.97989 0.00064 0.00000 -0.00337 -0.00287 -2.98276 D63 -1.18425 0.00208 0.00000 0.00845 0.00906 -1.17519 D64 -1.58596 0.00159 0.00000 0.01222 0.01323 -1.57272 D65 -0.64297 -0.00040 0.00000 0.01028 0.00990 -0.63307 D66 2.93088 -0.00016 0.00000 0.00497 0.00382 2.93469 D67 1.18595 -0.00022 0.00000 -0.01734 -0.01817 1.16778 D68 1.61428 -0.00041 0.00000 -0.01515 -0.01628 1.59800 D69 2.78681 -0.00121 0.00000 -0.00677 -0.00637 2.78044 D70 0.07747 -0.00098 0.00000 -0.01208 -0.01245 0.06502 D71 -1.66746 -0.00104 0.00000 -0.03438 -0.03443 -1.70189 D72 -1.23912 -0.00123 0.00000 -0.03220 -0.03255 -1.27167 D73 0.88468 -0.00498 0.00000 0.03442 0.03377 0.91846 D74 -1.04879 -0.00507 0.00000 0.04081 0.04112 -1.00766 D75 2.99693 -0.00168 0.00000 0.03240 0.03164 3.02857 D76 1.06346 -0.00177 0.00000 0.03879 0.03899 1.10245 D77 -0.80614 0.00033 0.00000 0.05361 0.05381 -0.75233 D78 -0.42789 -0.00012 0.00000 -0.00117 -0.00091 -0.42880 D79 1.13708 -0.00036 0.00000 0.05559 0.05550 1.19258 D80 -2.91374 0.00190 0.00000 0.05898 0.05865 -2.85510 D81 -2.53549 0.00145 0.00000 0.00420 0.00392 -2.53157 D82 -0.97052 0.00120 0.00000 0.06096 0.06033 -0.91019 D83 -0.01372 0.00018 0.00000 -0.00296 -0.00331 -0.01703 D84 -0.99616 -0.00025 0.00000 -0.01325 -0.01397 -1.01013 D85 -1.81772 0.00029 0.00000 -0.02166 -0.02136 -1.83908 D86 -1.84982 0.00030 0.00000 -0.05237 -0.05068 -1.90049 D87 2.64262 0.00029 0.00000 0.02234 0.02240 2.66501 D88 1.75446 -0.00199 0.00000 -0.03665 -0.03696 1.71750 D89 0.77202 -0.00242 0.00000 -0.04694 -0.04761 0.72440 D90 -0.04954 -0.00189 0.00000 -0.05536 -0.05500 -0.10455 D91 -0.08164 -0.00188 0.00000 -0.08606 -0.08433 -0.16596 D92 -1.87239 -0.00188 0.00000 -0.01136 -0.01125 -1.88364 D93 1.73949 -0.00013 0.00000 -0.06202 -0.06327 1.67621 D94 0.75704 -0.00056 0.00000 -0.07231 -0.07393 0.68312 D95 -0.06452 -0.00003 0.00000 -0.08072 -0.08132 -0.14583 D96 -0.09661 -0.00002 0.00000 -0.11143 -0.11064 -0.20725 D97 -1.88736 -0.00002 0.00000 -0.03672 -0.03756 -1.92493 D98 -2.77245 0.00023 0.00000 0.02527 0.02448 -2.74797 D99 2.52829 -0.00020 0.00000 0.01497 0.01383 2.54212 D100 1.70673 0.00034 0.00000 0.00656 0.00644 1.71317 D101 1.67464 0.00035 0.00000 -0.02415 -0.02289 1.65175 D102 -0.11612 0.00034 0.00000 0.05056 0.05019 -0.06593 Item Value Threshold Converged? Maximum Force 0.005202 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.194539 0.001800 NO RMS Displacement 0.041338 0.001200 NO Predicted change in Energy=-1.906528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982943 -0.572526 2.780657 2 6 0 2.114346 1.678109 3.181168 3 8 0 1.655808 0.696495 2.302608 4 8 0 1.869552 2.836801 3.028234 5 8 0 1.592939 -1.567879 2.259365 6 6 0 4.785101 1.563788 2.033452 7 6 0 4.590833 0.059024 1.635591 8 1 0 3.986920 2.186726 1.669768 9 1 0 5.701375 1.935533 1.586799 10 1 0 3.651918 -0.105483 1.128232 11 1 0 5.370486 -0.218123 0.934486 12 6 0 5.579146 -0.553880 3.848055 13 1 0 5.951609 -1.318034 4.502975 14 6 0 5.676500 0.789842 4.227909 15 1 0 6.095542 1.031821 5.185932 16 6 0 4.743647 -0.888907 2.818502 17 1 0 4.540623 -1.922298 2.605088 18 6 0 4.960166 1.730934 3.532251 19 1 0 4.865430 2.731051 3.913849 20 6 0 2.857007 -0.363624 3.955524 21 1 0 3.026697 -1.153748 4.648748 22 6 0 2.928710 0.981421 4.209770 23 1 0 3.110090 1.441947 5.151000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289767 0.000000 3 O 1.394977 1.394880 0.000000 4 O 3.420184 1.194101 2.270050 0.000000 5 O 1.189360 3.414385 2.265659 4.479830 0.000000 6 C 3.601977 2.909167 3.258391 3.333254 4.477529 7 C 2.917382 3.338148 3.076630 4.130480 3.467459 8 H 3.586568 2.459584 2.838196 2.598322 4.491751 9 H 4.641378 3.933835 4.291178 4.192003 5.441093 10 H 2.394601 3.124080 2.450874 3.929869 2.767211 11 H 3.874195 4.386994 4.062894 5.096359 4.224571 12 C 3.751315 4.175087 4.398230 5.092142 4.409306 13 H 4.390042 5.044664 5.230090 6.008386 4.908585 14 C 4.194394 3.817542 4.458863 4.485768 5.109744 15 H 5.027200 4.504075 5.304454 5.076673 5.966294 16 C 2.779031 3.692468 3.509187 4.710128 3.271177 17 H 2.897315 4.379683 3.907906 5.473819 2.988976 18 C 3.838578 2.867881 3.674353 3.320975 4.882687 19 H 4.528407 3.035452 4.127612 3.125825 5.650426 20 C 1.479169 2.306480 2.301926 3.475292 2.434143 21 H 2.217432 3.317468 3.287417 4.459768 2.817147 22 C 2.313351 1.485459 2.310569 2.441368 3.476679 23 H 3.308638 2.219801 3.283895 2.826780 4.440985 6 7 8 9 10 6 C 0.000000 7 C 1.568549 0.000000 8 H 1.075830 2.212012 0.000000 9 H 1.085013 2.181049 1.734744 0.000000 10 H 2.211332 1.079832 2.379015 2.928533 0.000000 11 H 2.173846 1.084535 2.870225 2.274475 1.733118 12 C 2.899622 2.499482 3.845912 3.365323 3.363437 13 H 3.970414 3.459753 4.916341 4.376346 4.260018 14 C 2.491832 2.903942 3.368984 2.879009 3.809008 15 H 3.455196 3.976859 4.259519 3.731732 4.871313 16 C 2.575603 1.523549 3.369235 3.226732 2.159314 17 H 3.541092 2.206373 4.250352 4.155373 2.504340 18 C 1.518218 2.555194 2.150302 2.091898 3.295945 19 H 2.214690 3.522158 2.470621 2.597463 4.156706 20 C 3.335689 2.926922 3.606338 4.357455 2.948237 21 H 4.161341 3.605059 4.577676 5.106182 3.726097 22 C 2.919195 3.199979 3.004028 3.934207 3.346681 23 H 3.541132 4.057484 3.666402 4.434176 4.344051 11 12 13 14 15 11 H 0.000000 12 C 2.940265 0.000000 13 H 3.779104 1.073117 0.000000 14 C 3.457785 1.399770 2.143475 0.000000 15 H 4.490308 2.137996 2.451319 1.073293 0.000000 16 C 2.095804 1.367582 2.116783 2.382192 3.334897 17 H 2.526618 2.120393 2.440900 3.358492 4.219638 18 C 3.273465 2.388147 3.349847 1.372126 2.124264 19 H 4.222477 3.362216 4.233432 2.127149 2.453315 20 C 3.932609 2.730895 3.284381 3.058466 3.734873 21 H 4.490488 2.741523 2.933146 3.313020 3.805665 22 C 4.257777 3.084282 3.809380 2.754520 3.314250 23 H 5.064011 3.431797 4.013934 2.804247 3.013693 16 17 18 19 20 16 C 0.000000 17 H 1.074552 0.000000 18 C 2.723947 3.792329 0.000000 19 H 3.784007 4.844793 1.074628 0.000000 20 C 2.264542 2.662274 2.998268 3.689514 0.000000 21 H 2.523462 2.656913 3.647775 4.360353 1.064730 22 C 2.954277 3.688476 2.268836 2.626720 1.370740 23 H 3.679937 4.454911 2.475206 2.504706 2.180207 21 22 23 21 H 0.000000 22 C 2.182029 0.000000 23 H 2.645155 1.063436 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515518 1.081488 -0.183091 2 6 0 -1.349999 -1.201839 -0.228417 3 8 0 -1.946094 -0.109507 0.401799 4 8 0 -1.637964 -2.329226 0.039822 5 8 0 -1.978255 2.137103 0.110385 6 6 0 1.065314 -0.898068 1.364456 7 6 0 0.826120 0.646056 1.501619 8 1 0 0.203591 -1.470681 1.659344 9 1 0 1.877391 -1.193037 2.020791 10 1 0 -0.187293 0.871883 1.798322 11 1 0 1.467853 1.028256 2.287952 12 6 0 2.214916 0.946720 -0.554653 13 1 0 2.714223 1.613250 -1.231418 14 6 0 2.358224 -0.436421 -0.715086 15 1 0 2.942412 -0.808471 -1.535001 16 6 0 1.209824 1.416895 0.244726 17 1 0 0.988160 2.468080 0.267903 18 6 0 1.510536 -1.275701 -0.037028 19 1 0 1.471088 -2.320949 -0.283454 20 6 0 -0.443678 0.715783 -1.134594 21 1 0 -0.136166 1.400514 -1.889730 22 6 0 -0.348727 -0.650994 -1.177422 23 1 0 -0.004825 -1.239327 -1.993811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011493 0.9039451 0.6886035 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5756112464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602796572 A.U. after 14 cycles Convg = 0.7524D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562405 0.001881260 0.002567629 2 6 0.001800666 0.004244581 0.000614750 3 8 -0.002517079 0.001520954 0.000063299 4 8 0.000417712 -0.005404604 0.000593266 5 8 -0.000529464 -0.002562723 -0.001587394 6 6 -0.000073032 -0.005987173 0.002830660 7 6 -0.001607633 0.001626577 0.000585519 8 1 -0.001938142 0.000431943 -0.001934746 9 1 -0.000546884 -0.001184952 -0.001196109 10 1 0.001882600 0.002235609 -0.000647554 11 1 0.000025650 0.000767031 0.000012051 12 6 -0.001147444 0.000851428 0.002110596 13 1 0.000639683 0.000490784 0.000331570 14 6 -0.003954237 0.001805648 0.000791944 15 1 0.000803667 0.000374047 -0.000351391 16 6 0.005534887 -0.000303487 -0.005777944 17 1 -0.001945254 0.000226759 0.001544589 18 6 0.003499576 -0.001290986 0.001313532 19 1 0.001314845 -0.000421617 -0.000350289 20 6 0.004138223 -0.000904269 -0.000573094 21 1 -0.001765212 0.001000944 -0.000780850 22 6 -0.002700236 0.000702003 0.000063762 23 1 -0.000770487 -0.000099759 -0.000223796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987173 RMS 0.002073925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005494200 RMS 0.001393732 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05042 -0.00110 0.00141 0.00217 0.00456 Eigenvalues --- 0.00734 0.00954 0.01142 0.01332 0.01491 Eigenvalues --- 0.01684 0.01788 0.02057 0.02253 0.02614 Eigenvalues --- 0.02755 0.03202 0.03361 0.03589 0.03816 Eigenvalues --- 0.04513 0.05045 0.05246 0.05788 0.06200 Eigenvalues --- 0.06380 0.06895 0.08085 0.08401 0.09195 Eigenvalues --- 0.11789 0.13959 0.14082 0.14350 0.16624 Eigenvalues --- 0.17222 0.19097 0.20149 0.20497 0.21893 Eigenvalues --- 0.22767 0.24590 0.25422 0.28877 0.29499 Eigenvalues --- 0.30524 0.31202 0.32498 0.33053 0.39610 Eigenvalues --- 0.40143 0.40235 0.40288 0.40785 0.42718 Eigenvalues --- 0.43419 0.45890 0.51796 0.53904 0.56820 Eigenvalues --- 0.66066 0.79875 1.51542 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43501 -0.40128 -0.29334 -0.27152 -0.25734 R27 D57 D69 D87 D98 1 -0.23614 0.14396 -0.13521 -0.11257 0.10907 RFO step: Lambda0=4.003258418D-06 Lambda=-2.29559916D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.03589136 RMS(Int)= 0.00115110 Iteration 2 RMS(Cart)= 0.00106447 RMS(Int)= 0.00055331 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00055331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63612 -0.00084 0.00000 -0.00395 -0.00314 2.63299 R2 2.24756 0.00301 0.00000 0.00315 0.00315 2.25071 R3 2.79522 0.00052 0.00000 0.01107 0.01154 2.80676 R4 2.63594 -0.00125 0.00000 0.00904 0.00905 2.64499 R5 2.25652 -0.00549 0.00000 -0.01522 -0.01463 2.24190 R6 4.64794 -0.00104 0.00000 0.03556 0.03555 4.68349 R7 2.80711 -0.00061 0.00000 -0.01803 -0.01871 2.78840 R8 4.91012 0.00119 0.00000 -0.07617 -0.07545 4.83466 R9 2.03302 0.00349 0.00000 0.01512 0.01559 2.04862 R10 2.05038 -0.00038 0.00000 0.00082 0.00082 2.05120 R11 2.86902 0.00208 0.00000 -0.00915 -0.00822 2.86080 R12 2.04059 -0.00167 0.00000 -0.00436 -0.00436 2.03622 R13 2.04947 -0.00019 0.00000 -0.00038 -0.00038 2.04910 R14 2.87909 0.00289 0.00000 -0.00915 -0.00915 2.86994 R15 5.67679 -0.00212 0.00000 -0.02744 -0.02857 5.64822 R16 2.02790 0.00007 0.00000 0.00046 0.00046 2.02836 R17 2.64518 -0.00306 0.00000 0.00330 0.00326 2.64844 R18 2.58436 0.00032 0.00000 0.00376 0.00364 2.58800 R19 2.02823 0.00008 0.00000 -0.00011 -0.00011 2.02812 R20 2.59294 -0.00438 0.00000 -0.01140 -0.01132 2.58163 R21 2.03061 0.00100 0.00000 -0.00038 -0.00014 2.03047 R22 4.27936 0.00183 0.00000 -0.07005 -0.06992 4.20944 R23 4.76865 0.00108 0.00000 -0.02549 -0.02560 4.74305 R24 5.03097 -0.00114 0.00000 -0.11571 -0.11583 4.91514 R25 2.03075 -0.00010 0.00000 0.00005 0.00034 2.03109 R26 4.28748 0.00035 0.00000 0.09357 0.09319 4.38067 R27 4.67746 0.00025 0.00000 0.02712 0.02660 4.70406 R28 4.96378 -0.00008 0.00000 0.13468 0.13461 5.09839 R29 2.01205 -0.00234 0.00000 -0.00286 -0.00251 2.00954 R30 2.59032 -0.00084 0.00000 -0.00418 -0.00465 2.58568 R31 2.00960 -0.00028 0.00000 0.00390 0.00436 2.01396 A1 2.13438 -0.00018 0.00000 0.00416 0.00431 2.13869 A2 1.85698 0.00048 0.00000 0.00028 -0.00012 1.85685 A3 2.29173 -0.00031 0.00000 -0.00464 -0.00449 2.28724 A4 2.13507 -0.00168 0.00000 -0.00812 -0.00666 2.12841 A5 1.57956 -0.00200 0.00000 0.09811 0.09825 1.67781 A6 1.86116 0.00124 0.00000 0.00725 0.00598 1.86714 A7 2.28653 0.00045 0.00000 0.00129 0.00099 2.28752 A8 1.92543 -0.00080 0.00000 -0.00104 -0.00226 1.92318 A9 1.86397 -0.00065 0.00000 -0.00737 -0.00700 1.85697 A10 1.93428 -0.00043 0.00000 0.00413 0.00469 1.93897 A11 1.84553 0.00075 0.00000 0.01208 0.01176 1.85730 A12 1.85709 -0.00129 0.00000 -0.00173 -0.00186 1.85523 A13 1.93609 0.00449 0.00000 0.02326 0.02321 1.95930 A14 1.84504 0.00049 0.00000 0.00194 0.00188 1.84692 A15 1.81047 0.00018 0.00000 0.00417 0.00338 1.81385 A16 2.18061 -0.00108 0.00000 0.02270 0.02141 2.20203 A17 0.89086 -0.00088 0.00000 0.00183 0.00180 0.89266 A18 1.31108 -0.00012 0.00000 0.01042 0.01034 1.32142 A19 2.08727 0.00044 0.00000 -0.00577 -0.00602 2.08125 A20 2.09099 0.00206 0.00000 0.00830 0.00832 2.09931 A21 2.07368 -0.00220 0.00000 -0.00001 0.00009 2.07377 A22 2.07808 0.00159 0.00000 0.00727 0.00685 2.08493 A23 2.07660 -0.00170 0.00000 0.00039 0.00062 2.07722 A24 2.09640 0.00048 0.00000 0.00059 0.00015 2.09655 A25 2.08675 -0.00249 0.00000 -0.00104 -0.00080 2.08595 A26 2.00998 0.00234 0.00000 0.01415 0.01478 2.02476 A27 1.73347 0.00076 0.00000 0.03457 0.03449 1.76795 A28 2.16540 0.00031 0.00000 0.03883 0.03824 2.20364 A29 2.09502 0.00047 0.00000 -0.00589 -0.00695 2.08807 A30 1.64503 0.00039 0.00000 -0.02030 -0.02043 1.62460 A31 1.46597 0.00023 0.00000 -0.03736 -0.03711 1.42886 A32 1.48526 -0.00106 0.00000 -0.01881 -0.01895 1.46631 A33 2.07738 -0.00025 0.00000 0.01801 0.01759 2.09497 A34 2.02957 0.00131 0.00000 -0.00274 -0.00171 2.02786 A35 1.72661 -0.00159 0.00000 -0.03513 -0.03530 1.69131 A36 2.14907 -0.00142 0.00000 -0.04136 -0.04186 2.10721 A37 2.09937 -0.00103 0.00000 -0.00430 -0.00516 2.09421 A38 1.66038 0.00163 0.00000 -0.01966 -0.01956 1.64083 A39 1.54936 0.00089 0.00000 -0.00752 -0.00733 1.54203 A40 1.38018 0.00009 0.00000 0.02021 0.02014 1.40032 A41 1.63158 0.00167 0.00000 0.00758 0.00808 1.63965 A42 1.45868 0.00066 0.00000 -0.01460 -0.01424 1.44443 A43 2.10193 -0.00088 0.00000 -0.01826 -0.01850 2.08342 A44 1.89317 -0.00029 0.00000 -0.00157 -0.00246 1.89070 A45 1.85163 -0.00164 0.00000 0.01909 0.01856 1.87020 A46 1.36434 0.00039 0.00000 0.02402 0.02390 1.38823 A47 2.25945 -0.00126 0.00000 0.02944 0.02858 2.28803 A48 2.21314 0.00105 0.00000 -0.00146 -0.00174 2.21141 A49 1.70031 0.00098 0.00000 0.03677 0.03663 1.73694 A50 1.58460 0.00043 0.00000 0.04971 0.04960 1.63420 A51 1.87874 -0.00049 0.00000 0.00450 0.00470 1.88344 A52 2.09818 -0.00056 0.00000 0.00683 0.00683 2.10501 A53 0.79477 0.00123 0.00000 0.00461 0.00478 0.79955 A54 0.89920 0.00121 0.00000 -0.00428 -0.00366 0.89554 A55 1.82896 -0.00298 0.00000 0.01796 0.01779 1.84675 A56 2.11126 0.00143 0.00000 -0.04229 -0.04267 2.06859 A57 1.89189 -0.00171 0.00000 -0.02485 -0.02531 1.86658 A58 2.30673 -0.00161 0.00000 -0.04082 -0.04134 2.26539 A59 1.25087 0.00024 0.00000 -0.02958 -0.02988 1.22099 A60 2.21183 0.00138 0.00000 0.00095 0.00039 2.21222 D1 3.02414 0.00135 0.00000 0.07257 0.07275 3.09689 D2 -0.13091 0.00082 0.00000 0.05877 0.05865 -0.07225 D3 -1.79959 0.00127 0.00000 -0.03300 -0.03273 -1.83233 D4 -2.17128 0.00125 0.00000 -0.03616 -0.03557 -2.20685 D5 2.85146 0.00007 0.00000 -0.06104 -0.06056 2.79090 D6 0.08964 0.00009 0.00000 -0.01006 -0.01031 0.07933 D7 1.32686 0.00068 0.00000 -0.04843 -0.04840 1.27846 D8 0.95517 0.00065 0.00000 -0.05159 -0.05123 0.90394 D9 -0.30528 -0.00052 0.00000 -0.07647 -0.07622 -0.38150 D10 -3.06709 -0.00050 0.00000 -0.02549 -0.02597 -3.09307 D11 -3.04876 -0.00111 0.00000 -0.06701 -0.06741 -3.11617 D12 1.80445 -0.00221 0.00000 -0.07284 -0.07233 1.73212 D13 0.12110 -0.00126 0.00000 -0.08085 -0.08113 0.03996 D14 -1.61946 -0.00262 0.00000 0.03795 0.03869 -1.58077 D15 1.89399 -0.00034 0.00000 0.06188 0.06195 1.95594 D16 2.29705 -0.00048 0.00000 0.05265 0.05325 2.35030 D17 -0.06164 0.00126 0.00000 0.07304 0.07334 0.01170 D18 -2.77926 0.00018 0.00000 0.04717 0.04736 -2.73190 D19 -1.21595 -0.00046 0.00000 0.04658 0.04666 -1.16929 D20 -0.81289 -0.00060 0.00000 0.03735 0.03796 -0.77493 D21 3.11160 0.00114 0.00000 0.05774 0.05805 -3.11353 D22 0.39398 0.00006 0.00000 0.03187 0.03207 0.42605 D23 -2.87924 -0.00031 0.00000 -0.06795 -0.06721 -2.94644 D24 -2.55173 -0.00088 0.00000 -0.08882 -0.09007 -2.64179 D25 -2.75583 -0.00108 0.00000 -0.04062 -0.04067 -2.79650 D26 -0.87717 0.00000 0.00000 -0.05566 -0.05482 -0.93199 D27 -0.54967 -0.00057 0.00000 -0.07653 -0.07768 -0.62734 D28 -0.75377 -0.00078 0.00000 -0.02833 -0.02828 -0.78204 D29 2.85246 0.00107 0.00000 -0.03772 -0.03891 2.81355 D30 -0.69862 0.00090 0.00000 -0.01118 -0.01195 -0.71057 D31 1.08975 0.00017 0.00000 0.00148 0.00100 1.09075 D32 0.94228 0.00116 0.00000 -0.00895 -0.00954 0.93274 D33 -1.41715 0.00051 0.00000 -0.03767 -0.03824 -1.45538 D34 1.31496 0.00034 0.00000 -0.01113 -0.01128 1.30367 D35 3.10333 -0.00039 0.00000 0.00153 0.00166 3.10500 D36 2.95586 0.00060 0.00000 -0.00889 -0.00887 2.94698 D37 -2.73439 0.00096 0.00000 0.00241 0.00253 -2.73186 D38 0.85304 0.00004 0.00000 -0.01272 -0.01234 0.84070 D39 -0.98313 0.00120 0.00000 -0.00089 -0.00091 -0.98404 D40 -0.92293 -0.00055 0.00000 -0.02245 -0.02282 -0.94574 D41 1.54269 0.00002 0.00000 -0.00798 -0.00792 1.53478 D42 -1.15305 -0.00090 0.00000 -0.02311 -0.02279 -1.17584 D43 -2.98923 0.00026 0.00000 -0.01128 -0.01136 -3.00058 D44 -2.92903 -0.00150 0.00000 -0.03284 -0.03326 -2.96229 D45 -2.28307 0.00086 0.00000 -0.05543 -0.05607 -2.33914 D46 -1.73892 0.00025 0.00000 -0.07162 -0.07222 -1.81114 D47 2.22978 0.00035 0.00000 -0.00386 -0.00430 2.22548 D48 -1.40720 0.00032 0.00000 -0.04094 -0.04120 -1.44841 D49 0.64319 0.00032 0.00000 -0.00070 -0.00116 0.64203 D50 1.18734 -0.00029 0.00000 -0.01689 -0.01732 1.17003 D51 -1.12714 -0.00019 0.00000 0.05087 0.05061 -1.07653 D52 1.51906 -0.00022 0.00000 0.01379 0.01371 1.53276 D53 -0.03390 0.00069 0.00000 0.01290 0.01311 -0.02079 D54 -2.90646 -0.00087 0.00000 -0.02101 -0.02035 -2.92681 D55 2.84135 0.00229 0.00000 0.02468 0.02455 2.86590 D56 -0.03121 0.00073 0.00000 -0.00923 -0.00891 -0.04012 D57 -2.78197 -0.00021 0.00000 0.00847 0.00861 -2.77336 D58 -0.10809 0.00118 0.00000 0.02954 0.02966 -0.07843 D59 1.69948 -0.00080 0.00000 -0.01952 -0.01925 1.68024 D60 1.30195 -0.00002 0.00000 -0.01386 -0.01351 1.28844 D61 0.62653 -0.00156 0.00000 -0.00114 -0.00070 0.62583 D62 -2.98276 -0.00017 0.00000 0.01993 0.02034 -2.96242 D63 -1.17519 -0.00215 0.00000 -0.02913 -0.02856 -1.20375 D64 -1.57272 -0.00137 0.00000 -0.02347 -0.02283 -1.59555 D65 -0.63307 0.00277 0.00000 0.04294 0.04298 -0.59009 D66 2.93469 0.00238 0.00000 0.01466 0.01390 2.94859 D67 1.16778 0.00183 0.00000 -0.00561 -0.00633 1.16145 D68 1.59800 0.00156 0.00000 -0.00512 -0.00601 1.59200 D69 2.78044 0.00102 0.00000 0.00761 0.00824 2.78868 D70 0.06502 0.00063 0.00000 -0.02067 -0.02085 0.04417 D71 -1.70189 0.00008 0.00000 -0.04094 -0.04108 -1.74297 D72 -1.27167 -0.00018 0.00000 -0.04044 -0.04075 -1.31242 D73 0.91846 0.00408 0.00000 0.06213 0.06136 0.97982 D74 -1.00766 0.00412 0.00000 0.05800 0.05785 -0.94982 D75 3.02857 0.00175 0.00000 0.06266 0.06175 3.09033 D76 1.10245 0.00179 0.00000 0.05853 0.05824 1.16069 D77 -0.75233 -0.00218 0.00000 0.03462 0.03493 -0.71740 D78 -0.42880 -0.00052 0.00000 -0.00318 -0.00309 -0.43189 D79 1.19258 -0.00278 0.00000 0.04781 0.04752 1.24009 D80 -2.85510 -0.00199 0.00000 0.02759 0.02720 -2.82790 D81 -2.53157 -0.00033 0.00000 -0.01021 -0.01083 -2.54240 D82 -0.91019 -0.00259 0.00000 0.04077 0.03978 -0.87042 D83 -0.01703 -0.00083 0.00000 -0.03802 -0.03814 -0.05517 D84 -1.01013 -0.00044 0.00000 -0.06398 -0.06464 -1.07476 D85 -1.83908 -0.00102 0.00000 -0.07128 -0.07088 -1.90996 D86 -1.90049 0.00007 0.00000 -0.09112 -0.08941 -1.98991 D87 2.66501 -0.00031 0.00000 -0.00804 -0.00798 2.65704 D88 1.71750 0.00030 0.00000 -0.02279 -0.02280 1.69470 D89 0.72440 0.00069 0.00000 -0.04875 -0.04930 0.67510 D90 -0.10455 0.00011 0.00000 -0.05604 -0.05555 -0.16010 D91 -0.16596 0.00119 0.00000 -0.07588 -0.07408 -0.24004 D92 -1.88364 0.00081 0.00000 0.00719 0.00736 -1.87628 D93 1.67621 -0.00073 0.00000 -0.04645 -0.04757 1.62865 D94 0.68312 -0.00034 0.00000 -0.07242 -0.07407 0.60905 D95 -0.14583 -0.00092 0.00000 -0.07971 -0.08031 -0.22615 D96 -0.20725 0.00017 0.00000 -0.09955 -0.09884 -0.30609 D97 -1.92493 -0.00021 0.00000 -0.01647 -0.01741 -1.94233 D98 -2.74797 -0.00024 0.00000 0.02178 0.02151 -2.72646 D99 2.54212 0.00015 0.00000 -0.00418 -0.00499 2.53713 D100 1.71317 -0.00043 0.00000 -0.01147 -0.01123 1.70193 D101 1.65175 0.00066 0.00000 -0.03131 -0.02976 1.62199 D102 -0.06593 0.00028 0.00000 0.05176 0.05167 -0.01425 Item Value Threshold Converged? Maximum Force 0.005494 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.161650 0.001800 NO RMS Displacement 0.035555 0.001200 NO Predicted change in Energy=-1.326732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968370 -0.612241 2.811953 2 6 0 2.087534 1.648398 3.161048 3 8 0 1.570267 0.637733 2.342475 4 8 0 1.855486 2.795233 2.965156 5 8 0 1.614327 -1.629772 2.304186 6 6 0 4.801295 1.581727 2.046607 7 6 0 4.608100 0.088217 1.629605 8 1 0 4.001238 2.223109 1.694800 9 1 0 5.710320 1.937328 1.571823 10 1 0 3.680090 -0.026269 1.094118 11 1 0 5.394562 -0.197830 0.940084 12 6 0 5.547977 -0.564922 3.848044 13 1 0 5.901375 -1.339004 4.502272 14 6 0 5.676985 0.774517 4.239761 15 1 0 6.108818 1.005914 5.194646 16 6 0 4.717320 -0.869977 2.802811 17 1 0 4.478409 -1.896986 2.596219 18 6 0 5.008553 1.737441 3.538116 19 1 0 4.949366 2.739147 3.923202 20 6 0 2.881226 -0.359013 3.955900 21 1 0 3.055294 -1.131877 4.665269 22 6 0 2.913827 0.988657 4.190245 23 1 0 3.106651 1.469460 5.121619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290535 0.000000 3 O 1.393317 1.399668 0.000000 4 O 3.412784 1.186361 2.263601 0.000000 5 O 1.191027 3.421189 2.268256 4.480593 0.000000 6 C 3.663975 2.934437 3.379084 3.315739 4.531759 7 C 2.976031 3.336575 3.168372 4.085159 3.516990 8 H 3.663303 2.478394 2.973637 2.558394 4.573116 9 H 4.694721 3.966572 4.407141 4.187735 5.480667 10 H 2.494856 3.100474 2.539812 3.845886 2.881469 11 H 3.926120 4.390634 4.158137 5.058103 4.266311 12 C 3.726836 4.164782 4.419875 5.069973 4.357866 13 H 4.342107 5.026812 5.227879 5.985304 4.826481 14 C 4.208985 3.848565 4.525875 4.506858 5.102180 15 H 5.043705 4.551817 5.372977 5.124756 5.958360 16 C 2.761021 3.658731 3.519807 4.652979 3.233339 17 H 2.827969 4.313359 3.866068 5.388206 2.891306 18 C 3.910374 2.946602 3.802726 3.374765 4.937761 19 H 4.620932 3.156057 4.281700 3.239305 5.729848 20 C 1.485276 2.300311 2.305484 3.461645 2.438857 21 H 2.210476 3.305929 3.276004 4.444336 2.810516 22 C 2.314401 1.475556 2.311397 2.425829 3.478806 23 H 3.311150 2.216857 3.282665 2.823724 4.446369 6 7 8 9 10 6 C 0.000000 7 C 1.562622 0.000000 8 H 1.084081 2.220427 0.000000 9 H 1.085448 2.153472 1.737169 0.000000 10 H 2.179447 1.077523 2.350246 2.864568 0.000000 11 H 2.177884 1.084336 2.893423 2.248932 1.729906 12 C 2.900140 2.496284 3.847334 3.386561 3.370943 13 H 3.971289 3.458575 4.917426 4.399817 4.274682 14 C 2.495666 2.902833 3.373926 2.910522 3.811026 15 H 3.457069 3.975405 4.262908 3.761805 4.876316 16 C 2.567050 1.518709 3.362684 3.222164 2.169637 17 H 3.536634 2.211831 4.244460 4.155594 2.528480 18 C 1.513870 2.553962 2.156008 2.097317 3.293724 19 H 2.209786 3.522000 2.476089 2.598258 4.154793 20 C 3.331447 2.931511 3.610312 4.354397 2.989766 21 H 4.155666 3.621477 4.579785 5.102802 3.790232 22 C 2.917097 3.199724 2.988910 3.946705 3.347124 23 H 3.512851 4.044298 3.620961 4.427081 4.334375 11 12 13 14 15 11 H 0.000000 12 C 2.935050 0.000000 13 H 3.774695 1.073363 0.000000 14 C 3.451534 1.401493 2.141549 0.000000 15 H 4.478890 2.143690 2.453784 1.073233 0.000000 16 C 2.092890 1.369511 2.123710 2.385402 3.343069 17 H 2.543473 2.117884 2.443198 3.357788 4.223374 18 C 3.262521 2.384934 3.345332 1.366138 2.118917 19 H 4.209872 3.358698 4.227642 2.118823 2.442334 20 C 3.929120 2.676862 3.221833 3.030137 3.716836 21 H 4.496846 2.683796 2.858260 3.269351 3.764890 22 C 4.257387 3.077248 3.800107 2.771886 3.349192 23 H 5.049716 3.423562 4.010180 2.804860 3.038621 16 17 18 19 20 16 C 0.000000 17 H 1.074480 0.000000 18 C 2.724724 3.791739 0.000000 19 H 3.786145 4.845247 1.074806 0.000000 20 C 2.227541 2.600978 3.015822 3.725166 0.000000 21 H 2.509915 2.625189 3.649477 4.372985 1.063402 22 C 2.938040 3.649078 2.318152 2.697952 1.368281 23 H 3.666618 4.426322 2.489283 2.538486 2.180144 21 22 23 21 H 0.000000 22 C 2.177688 0.000000 23 H 2.641562 1.065744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561007 1.050314 -0.172596 2 6 0 -1.329410 -1.227554 -0.237642 3 8 0 -2.008924 -0.158092 0.356986 4 8 0 -1.566942 -2.355697 0.042224 5 8 0 -2.024007 2.100308 0.146293 6 6 0 1.136000 -0.926520 1.325066 7 6 0 0.836754 0.593431 1.529979 8 1 0 0.300305 -1.560091 1.599716 9 1 0 1.952074 -1.190250 1.990398 10 1 0 -0.175114 0.724897 1.876236 11 1 0 1.478935 0.984829 2.311129 12 6 0 2.147047 1.044984 -0.546235 13 1 0 2.595206 1.758997 -1.210650 14 6 0 2.375112 -0.321951 -0.755186 15 1 0 2.977565 -0.635547 -1.586171 16 6 0 1.134442 1.424420 0.294132 17 1 0 0.838869 2.456520 0.337884 18 6 0 1.612909 -1.231900 -0.078894 19 1 0 1.647060 -2.270655 -0.352812 20 6 0 -0.450913 0.715303 -1.100766 21 1 0 -0.169090 1.414570 -1.850717 22 6 0 -0.345900 -0.647082 -1.172001 23 1 0 0.022956 -1.216092 -1.994182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041334 0.8956732 0.6836723 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4585189092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602683957 A.U. after 14 cycles Convg = 0.3930D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583631 0.001685204 -0.000984571 2 6 -0.000109608 -0.007430628 0.001617956 3 8 0.001964027 -0.000488394 -0.001196702 4 8 -0.002904842 0.009936841 -0.001962982 5 8 -0.000543680 0.000152820 0.000971484 6 6 0.002782626 -0.000726415 -0.002333748 7 6 -0.006030350 0.003180108 0.000297369 8 1 0.001739575 -0.003693672 0.000962473 9 1 -0.000176294 0.002026713 0.001050674 10 1 -0.001597521 -0.002851395 0.000022447 11 1 0.000473235 0.001633797 0.000384426 12 6 0.000577597 0.001786983 0.000750965 13 1 -0.000693142 -0.000207176 -0.000120710 14 6 0.000323654 0.000559708 -0.001541291 15 1 -0.000084887 -0.000329797 -0.000021969 16 6 0.005691142 -0.003930284 -0.000187659 17 1 -0.000678084 0.000374891 -0.000389598 18 6 0.001828626 0.001568650 0.000975606 19 1 0.000162994 -0.000651800 -0.000229496 20 6 -0.002855202 -0.001402136 -0.000372968 21 1 -0.000159215 0.000170629 -0.000023745 22 6 0.000583204 -0.000900550 0.004856617 23 1 -0.000877486 -0.000464095 -0.002524579 ------------------------------------------------------------------- Cartesian Forces: Max 0.009936841 RMS 0.002354443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008638156 RMS 0.001399126 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05058 -0.00202 0.00152 0.00200 0.00521 Eigenvalues --- 0.00760 0.01021 0.01221 0.01341 0.01497 Eigenvalues --- 0.01690 0.01796 0.02049 0.02253 0.02617 Eigenvalues --- 0.02747 0.03202 0.03361 0.03611 0.03850 Eigenvalues --- 0.04534 0.05027 0.05264 0.05848 0.06235 Eigenvalues --- 0.06390 0.06975 0.08052 0.08382 0.09193 Eigenvalues --- 0.11787 0.14035 0.14217 0.14415 0.16638 Eigenvalues --- 0.17363 0.19152 0.20161 0.20500 0.21969 Eigenvalues --- 0.22909 0.24588 0.25799 0.28911 0.29362 Eigenvalues --- 0.30508 0.31312 0.32421 0.33094 0.39619 Eigenvalues --- 0.40136 0.40235 0.40309 0.40796 0.42696 Eigenvalues --- 0.43516 0.46033 0.51745 0.53956 0.56802 Eigenvalues --- 0.66079 0.79549 1.50990 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.41973 -0.41665 -0.29525 -0.27095 -0.24922 R27 D57 D69 D87 D99 1 -0.24059 0.14262 -0.13656 -0.11244 0.10755 RFO step: Lambda0=1.650545040D-04 Lambda=-2.05708937D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.03854833 RMS(Int)= 0.00167603 Iteration 2 RMS(Cart)= 0.00117741 RMS(Int)= 0.00068450 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00068449 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00053 0.00000 -0.00557 -0.00490 2.62809 R2 2.25071 -0.00038 0.00000 -0.00141 -0.00141 2.24931 R3 2.80676 -0.00054 0.00000 0.00185 0.00214 2.80891 R4 2.64499 0.00010 0.00000 -0.00252 -0.00240 2.64258 R5 2.24190 0.00864 0.00000 0.02714 0.02798 2.26988 R6 4.68349 0.00035 0.00000 -0.06935 -0.06937 4.61412 R7 2.78840 0.00160 0.00000 0.01341 0.01268 2.80107 R8 4.83466 0.00225 0.00000 -0.16502 -0.16408 4.67058 R9 2.04862 -0.00085 0.00000 -0.01251 -0.01174 2.03688 R10 2.05120 0.00006 0.00000 -0.00033 -0.00033 2.05087 R11 2.86080 -0.00074 0.00000 0.00787 0.00866 2.86946 R12 2.03622 0.00167 0.00000 0.00232 0.00232 2.03854 R13 2.04910 -0.00033 0.00000 -0.00008 -0.00008 2.04901 R14 2.86994 0.00121 0.00000 0.00949 0.00949 2.87943 R15 5.64822 0.00025 0.00000 -0.09269 -0.09364 5.55458 R16 2.02836 -0.00015 0.00000 -0.00041 -0.00041 2.02796 R17 2.64844 -0.00044 0.00000 -0.00457 -0.00415 2.64428 R18 2.58800 0.00143 0.00000 0.00528 0.00558 2.59358 R19 2.02812 -0.00012 0.00000 -0.00011 -0.00011 2.02801 R20 2.58163 -0.00189 0.00000 0.00292 0.00304 2.58466 R21 2.03047 0.00003 0.00000 -0.00164 -0.00115 2.02932 R22 4.20944 -0.00225 0.00000 -0.07635 -0.07634 4.13310 R23 4.74305 0.00074 0.00000 -0.00596 -0.00592 4.73713 R24 4.91514 0.00039 0.00000 -0.07655 -0.07665 4.83849 R25 2.03109 -0.00100 0.00000 0.00020 0.00082 2.03191 R26 4.38067 0.00162 0.00000 0.03170 0.03064 4.41131 R27 4.70406 0.00001 0.00000 -0.01121 -0.01115 4.69291 R28 5.09839 0.00029 0.00000 0.05330 0.05249 5.15088 R29 2.00954 0.00095 0.00000 0.00259 0.00284 2.01238 R30 2.58568 0.00053 0.00000 0.00540 0.00454 2.59022 R31 2.01396 -0.00227 0.00000 -0.00809 -0.00788 2.00609 A1 2.13869 0.00016 0.00000 0.00318 0.00322 2.14190 A2 1.85685 0.00024 0.00000 0.00223 0.00213 1.85898 A3 2.28724 -0.00041 0.00000 -0.00530 -0.00525 2.28199 A4 2.12841 -0.00070 0.00000 -0.00115 0.00047 2.12888 A5 1.67781 0.00021 0.00000 0.08069 0.08032 1.75813 A6 1.86714 -0.00020 0.00000 -0.00654 -0.00690 1.86024 A7 2.28752 0.00088 0.00000 0.00761 0.00632 2.29385 A8 1.92318 0.00024 0.00000 0.00652 0.00626 1.92944 A9 1.85697 -0.00017 0.00000 0.00783 0.00896 1.86593 A10 1.93897 -0.00047 0.00000 -0.03020 -0.02961 1.90935 A11 1.85730 -0.00023 0.00000 0.00254 0.00140 1.85870 A12 1.85523 0.00084 0.00000 -0.00027 -0.00035 1.85488 A13 1.95930 -0.00478 0.00000 -0.01314 -0.01318 1.94613 A14 1.84692 0.00210 0.00000 -0.00355 -0.00358 1.84334 A15 1.81385 0.00102 0.00000 0.02743 0.02586 1.83971 A16 2.20203 0.00262 0.00000 0.06973 0.06793 2.26995 A17 0.89266 0.00200 0.00000 0.03099 0.03165 0.92431 A18 1.32142 0.00072 0.00000 0.02743 0.02747 1.34889 A19 2.08125 0.00037 0.00000 0.00677 0.00663 2.08789 A20 2.09931 -0.00169 0.00000 -0.00522 -0.00518 2.09413 A21 2.07377 0.00128 0.00000 -0.00097 -0.00095 2.07282 A22 2.08493 -0.00015 0.00000 -0.00267 -0.00275 2.08218 A23 2.07722 -0.00101 0.00000 0.00187 0.00179 2.07901 A24 2.09655 0.00124 0.00000 0.00257 0.00257 2.09912 A25 2.08595 0.00310 0.00000 -0.00158 -0.00167 2.08428 A26 2.02476 0.00000 0.00000 -0.01435 -0.01410 2.01066 A27 1.76795 -0.00569 0.00000 -0.01536 -0.01538 1.75258 A28 2.20364 -0.00569 0.00000 -0.01394 -0.01436 2.18928 A29 2.08807 -0.00184 0.00000 0.01358 0.01340 2.10147 A30 1.62460 0.00127 0.00000 0.02489 0.02478 1.64938 A31 1.42886 0.00144 0.00000 0.01249 0.01275 1.44161 A32 1.46631 0.00045 0.00000 0.01247 0.01240 1.47870 A33 2.09497 -0.00142 0.00000 -0.00832 -0.00802 2.08695 A34 2.02786 0.00056 0.00000 0.00749 0.00801 2.03587 A35 1.69131 0.00029 0.00000 -0.02843 -0.02840 1.66291 A36 2.10721 -0.00019 0.00000 -0.03718 -0.03772 2.06949 A37 2.09421 0.00065 0.00000 -0.00132 -0.00202 2.09219 A38 1.64083 0.00059 0.00000 0.01915 0.01882 1.65965 A39 1.54203 0.00114 0.00000 0.04250 0.04249 1.58452 A40 1.40032 -0.00010 0.00000 -0.00176 -0.00149 1.39882 A41 1.63965 -0.00137 0.00000 0.00462 0.00486 1.64451 A42 1.44443 -0.00039 0.00000 -0.01780 -0.01741 1.42703 A43 2.08342 0.00002 0.00000 -0.01092 -0.01105 2.07237 A44 1.89070 0.00040 0.00000 -0.00465 -0.00523 1.88547 A45 1.87020 -0.00072 0.00000 -0.00269 -0.00318 1.86702 A46 1.38823 0.00050 0.00000 0.04483 0.04501 1.43325 A47 2.28803 -0.00070 0.00000 0.00055 -0.00054 2.28748 A48 2.21141 -0.00017 0.00000 -0.00334 -0.00347 2.20794 A49 1.73694 -0.00040 0.00000 0.01971 0.01880 1.75574 A50 1.63420 -0.00012 0.00000 0.03614 0.03514 1.66934 A51 1.88344 -0.00071 0.00000 0.00101 0.00173 1.88517 A52 2.10501 0.00016 0.00000 -0.00802 -0.00871 2.09630 A53 0.79955 -0.00052 0.00000 0.00288 0.00314 0.80269 A54 0.89554 -0.00034 0.00000 -0.00177 -0.00116 0.89438 A55 1.84675 -0.00019 0.00000 0.03903 0.03880 1.88555 A56 2.06859 -0.00054 0.00000 -0.04807 -0.04813 2.02045 A57 1.86658 0.00046 0.00000 -0.00217 -0.00244 1.86415 A58 2.26539 0.00027 0.00000 -0.01136 -0.01201 2.25338 A59 1.22099 -0.00029 0.00000 -0.03089 -0.03029 1.19070 A60 2.21222 0.00070 0.00000 0.00890 0.00908 2.22130 D1 3.09689 0.00003 0.00000 -0.00640 -0.00591 3.09098 D2 -0.07225 -0.00042 0.00000 -0.00270 -0.00262 -0.07487 D3 -1.83233 0.00151 0.00000 0.02363 0.02434 -1.80799 D4 -2.20685 0.00112 0.00000 0.02742 0.02838 -2.17847 D5 2.79090 0.00078 0.00000 -0.01786 -0.01730 2.77360 D6 0.07933 0.00030 0.00000 0.02160 0.02175 0.10108 D7 1.27846 0.00102 0.00000 0.02798 0.02820 1.30666 D8 0.90394 0.00064 0.00000 0.03177 0.03224 0.93618 D9 -0.38150 0.00029 0.00000 -0.01352 -0.01344 -0.39494 D10 -3.09307 -0.00018 0.00000 0.02595 0.02561 -3.06745 D11 -3.11617 -0.00028 0.00000 -0.02133 -0.02183 -3.13800 D12 1.73212 -0.00003 0.00000 -0.00953 -0.01043 1.72168 D13 0.03996 0.00037 0.00000 -0.01619 -0.01642 0.02354 D14 -1.58077 0.00038 0.00000 0.08573 0.08568 -1.49508 D15 1.95594 -0.00008 0.00000 0.03613 0.03616 1.99209 D16 2.35030 -0.00023 0.00000 0.03613 0.03616 2.38646 D17 0.01170 -0.00019 0.00000 0.03005 0.03041 0.04211 D18 -2.73190 -0.00068 0.00000 0.02324 0.02304 -2.70886 D19 -1.16929 0.00067 0.00000 0.04204 0.04236 -1.12693 D20 -0.77493 0.00051 0.00000 0.04204 0.04237 -0.73256 D21 -3.11353 0.00055 0.00000 0.03596 0.03662 -3.07692 D22 0.42605 0.00007 0.00000 0.02914 0.02924 0.45530 D23 -2.94644 0.00050 0.00000 -0.05935 -0.05838 -3.00482 D24 -2.64179 0.00159 0.00000 -0.08145 -0.08501 -2.72681 D25 -2.79650 0.00063 0.00000 -0.01450 -0.01369 -2.81018 D26 -0.93199 -0.00011 0.00000 -0.06727 -0.06673 -0.99873 D27 -0.62734 0.00098 0.00000 -0.08937 -0.09337 -0.72071 D28 -0.78204 0.00002 0.00000 -0.02242 -0.02205 -0.80409 D29 2.81355 0.00033 0.00000 0.00831 0.00656 2.82011 D30 -0.71057 -0.00009 0.00000 0.00221 0.00066 -0.70991 D31 1.09075 -0.00024 0.00000 0.00473 0.00306 1.09381 D32 0.93274 0.00003 0.00000 -0.01525 -0.01656 0.91618 D33 -1.45538 -0.00024 0.00000 0.00367 0.00304 -1.45234 D34 1.30367 -0.00067 0.00000 -0.00243 -0.00285 1.30082 D35 3.10500 -0.00082 0.00000 0.00009 -0.00045 3.10454 D36 2.94698 -0.00055 0.00000 -0.01989 -0.02008 2.92691 D37 -2.73186 -0.00002 0.00000 -0.00389 -0.00382 -2.73568 D38 0.84070 -0.00256 0.00000 -0.00155 -0.00146 0.83924 D39 -0.98404 -0.00104 0.00000 0.01583 0.01571 -0.96833 D40 -0.94574 0.00056 0.00000 0.00244 0.00245 -0.94329 D41 1.53478 0.00018 0.00000 0.00522 0.00527 1.54004 D42 -1.17584 -0.00236 0.00000 0.00757 0.00763 -1.16822 D43 -3.00058 -0.00084 0.00000 0.02495 0.02480 -2.97579 D44 -2.96229 0.00076 0.00000 0.01156 0.01154 -2.95075 D45 -2.33914 0.00045 0.00000 -0.06162 -0.06092 -2.40005 D46 -1.81114 0.00031 0.00000 -0.06788 -0.06720 -1.87834 D47 2.22548 -0.00030 0.00000 -0.02228 -0.02167 2.20381 D48 -1.44841 -0.00008 0.00000 -0.01627 -0.01641 -1.46482 D49 0.64203 0.00003 0.00000 0.02013 0.01957 0.66160 D50 1.17003 -0.00012 0.00000 0.01387 0.01329 1.18331 D51 -1.07653 -0.00072 0.00000 0.05947 0.05882 -1.01772 D52 1.53276 -0.00051 0.00000 0.06549 0.06407 1.59684 D53 -0.02079 -0.00129 0.00000 -0.00336 -0.00336 -0.02415 D54 -2.92681 -0.00181 0.00000 -0.01209 -0.01150 -2.93831 D55 2.86590 -0.00172 0.00000 -0.00166 -0.00194 2.86396 D56 -0.04012 -0.00224 0.00000 -0.01039 -0.01008 -0.05020 D57 -2.77336 -0.00432 0.00000 -0.00005 -0.00001 -2.77338 D58 -0.07843 -0.00117 0.00000 -0.00955 -0.00952 -0.08795 D59 1.68024 0.00092 0.00000 0.00327 0.00341 1.68365 D60 1.28844 0.00073 0.00000 0.00922 0.00960 1.29804 D61 0.62583 -0.00420 0.00000 -0.00358 -0.00321 0.62263 D62 -2.96242 -0.00106 0.00000 -0.01307 -0.01272 -2.97513 D63 -1.20375 0.00104 0.00000 -0.00025 0.00022 -1.20354 D64 -1.59555 0.00084 0.00000 0.00569 0.00640 -1.58915 D65 -0.59009 -0.00058 0.00000 -0.01083 -0.01115 -0.60124 D66 2.94859 -0.00010 0.00000 -0.00633 -0.00720 2.94140 D67 1.16145 -0.00013 0.00000 -0.03402 -0.03451 1.12694 D68 1.59200 -0.00056 0.00000 -0.02986 -0.03076 1.56124 D69 2.78868 -0.00091 0.00000 -0.01889 -0.01864 2.77003 D70 0.04417 -0.00043 0.00000 -0.01440 -0.01469 0.02949 D71 -1.74297 -0.00046 0.00000 -0.04208 -0.04200 -1.78497 D72 -1.31242 -0.00088 0.00000 -0.03792 -0.03825 -1.35067 D73 0.97982 -0.00337 0.00000 0.03182 0.03134 1.01116 D74 -0.94982 -0.00317 0.00000 0.03563 0.03579 -0.91403 D75 3.09033 -0.00086 0.00000 0.03398 0.03318 3.12351 D76 1.16069 -0.00066 0.00000 0.03779 0.03763 1.19832 D77 -0.71740 -0.00005 0.00000 0.03944 0.03912 -0.67827 D78 -0.43189 -0.00004 0.00000 -0.00996 -0.00954 -0.44143 D79 1.24009 -0.00085 0.00000 0.04771 0.04779 1.28788 D80 -2.82790 0.00124 0.00000 0.04880 0.04849 -2.77941 D81 -2.54240 0.00125 0.00000 -0.00061 -0.00018 -2.54257 D82 -0.87042 0.00044 0.00000 0.05707 0.05715 -0.81326 D83 -0.05517 -0.00005 0.00000 -0.03121 -0.03152 -0.08669 D84 -1.07476 -0.00002 0.00000 -0.04411 -0.04424 -1.11900 D85 -1.90996 0.00050 0.00000 -0.05295 -0.05244 -1.96240 D86 -1.98991 0.00067 0.00000 -0.07749 -0.07654 -2.06644 D87 2.65704 0.00028 0.00000 -0.02900 -0.02889 2.62815 D88 1.69470 -0.00172 0.00000 -0.02884 -0.02927 1.66542 D89 0.67510 -0.00168 0.00000 -0.04175 -0.04199 0.63311 D90 -0.16010 -0.00116 0.00000 -0.05059 -0.05019 -0.21029 D91 -0.24004 -0.00099 0.00000 -0.07513 -0.07429 -0.31433 D92 -1.87628 -0.00138 0.00000 -0.02663 -0.02664 -1.90292 D93 1.62865 -0.00053 0.00000 -0.06007 -0.06070 1.56795 D94 0.60905 -0.00050 0.00000 -0.07298 -0.07342 0.53563 D95 -0.22615 0.00003 0.00000 -0.08181 -0.08162 -0.30777 D96 -0.30609 0.00019 0.00000 -0.10636 -0.10572 -0.41181 D97 -1.94233 -0.00020 0.00000 -0.05786 -0.05807 -2.00040 D98 -2.72646 -0.00065 0.00000 0.01439 0.01387 -2.71259 D99 2.53713 -0.00062 0.00000 0.00148 0.00115 2.53828 D100 1.70193 -0.00009 0.00000 -0.00735 -0.00705 1.69488 D101 1.62199 0.00007 0.00000 -0.03190 -0.03115 1.59084 D102 -0.01425 -0.00032 0.00000 0.01660 0.01650 0.00225 Item Value Threshold Converged? Maximum Force 0.008638 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.233678 0.001800 NO RMS Displacement 0.038237 0.001200 NO Predicted change in Energy=-8.177375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969857 -0.651900 2.824121 2 6 0 2.089299 1.621350 3.094222 3 8 0 1.570190 0.580322 2.318146 4 8 0 1.867954 2.774582 2.841499 5 8 0 1.609287 -1.686256 2.358434 6 6 0 4.822130 1.602506 2.067869 7 6 0 4.563373 0.124449 1.653152 8 1 0 4.028743 2.262345 1.756496 9 1 0 5.731461 1.955835 1.592372 10 1 0 3.618529 0.010892 1.145144 11 1 0 5.328229 -0.161962 0.939953 12 6 0 5.556316 -0.569455 3.842326 13 1 0 5.918814 -1.358226 4.473264 14 6 0 5.704777 0.762295 4.245350 15 1 0 6.160472 0.976527 5.193060 16 6 0 4.695698 -0.855717 2.812255 17 1 0 4.444215 -1.873825 2.581149 18 6 0 5.035992 1.742166 3.564685 19 1 0 4.989644 2.737986 3.967598 20 6 0 2.894561 -0.365595 3.952114 21 1 0 3.053438 -1.118959 4.687793 22 6 0 2.907082 0.989646 4.156901 23 1 0 3.077329 1.499985 5.072058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292354 0.000000 3 O 1.390725 1.398395 0.000000 4 O 3.428041 1.201169 2.275377 0.000000 5 O 1.190281 3.422289 2.267273 4.494368 0.000000 6 C 3.713451 2.919268 3.417984 3.270998 4.606815 7 C 2.949612 3.230858 3.099869 3.962406 3.535916 8 H 3.724467 2.441686 3.031359 2.471565 4.669856 9 H 4.739952 3.953831 4.442405 4.142144 5.553737 10 H 2.444663 2.954831 2.428143 3.685121 2.896452 11 H 3.881854 4.279223 4.071027 4.920638 4.262169 12 C 3.729105 4.168873 4.419764 5.078214 4.362134 13 H 4.337375 5.044286 5.226187 6.012672 4.811666 14 C 4.239040 3.890341 4.565308 4.554263 5.131168 15 H 5.081820 4.625514 5.430728 5.214265 5.986552 16 C 2.733476 3.606756 3.474932 4.601747 3.228263 17 H 2.770304 4.245601 3.788408 5.320959 2.849842 18 C 3.959945 2.986458 3.862062 3.409596 4.995140 19 H 4.681663 3.228260 4.366792 3.318793 5.795700 20 C 1.486410 2.309194 2.306202 3.485413 2.436368 21 H 2.205802 3.313356 3.271514 4.469210 2.798805 22 C 2.312869 1.482264 2.309945 2.448687 3.475516 23 H 3.303077 2.214220 3.271281 2.839468 4.435204 6 7 8 9 10 6 C 0.000000 7 C 1.556791 0.000000 8 H 1.077870 2.206153 0.000000 9 H 1.085275 2.173039 1.737853 0.000000 10 H 2.198480 1.078748 2.368770 2.906424 0.000000 11 H 2.154456 1.084292 2.869263 2.252401 1.730623 12 C 2.899163 2.501984 3.834483 3.386748 3.371441 13 H 3.969203 3.462453 4.905275 4.395184 4.271086 14 C 2.495284 2.903298 3.354643 2.909217 3.811603 15 H 3.456853 3.975892 4.243533 3.756069 4.876429 16 C 2.571567 1.523731 3.358834 3.235080 2.165771 17 H 3.534283 2.206463 4.237992 4.159444 2.509189 18 C 1.518453 2.548399 2.134170 2.102225 3.295556 19 H 2.219537 3.516951 2.457343 2.608400 4.157312 20 C 3.337563 2.882760 3.607378 4.359521 2.923175 21 H 4.171168 3.610403 4.580058 5.119354 3.761150 22 C 2.899493 3.124201 2.939359 3.935409 3.245735 23 H 3.475628 3.973581 3.532610 4.400049 4.234495 11 12 13 14 15 11 H 0.000000 12 C 2.939702 0.000000 13 H 3.776788 1.073148 0.000000 14 C 3.452780 1.399295 2.143447 0.000000 15 H 4.480816 2.139988 2.455112 1.073177 0.000000 16 C 2.094494 1.372464 2.123083 2.385365 3.342292 17 H 2.530905 2.128079 2.453647 3.362694 4.229909 18 C 3.255814 2.385669 3.349227 1.367745 2.121855 19 H 4.206064 3.357973 4.230604 2.119415 2.444450 20 C 3.877799 2.671807 3.225371 3.042275 3.742648 21 H 4.487407 2.698363 2.883339 3.280924 3.781536 22 C 4.187710 3.090016 3.831855 2.808311 3.414432 23 H 4.990282 3.455459 4.074549 2.851511 3.129604 16 17 18 19 20 16 C 0.000000 17 H 1.073870 0.000000 18 C 2.725977 3.793802 0.000000 19 H 3.786281 4.846498 1.075242 0.000000 20 C 2.187143 2.560417 3.029602 3.744573 0.000000 21 H 2.506782 2.634774 3.657584 4.375339 1.064905 22 C 2.900446 3.611820 2.334366 2.725728 1.370683 23 H 3.643510 4.410850 2.483382 2.531684 2.183590 21 22 23 21 H 0.000000 22 C 2.179330 0.000000 23 H 2.647092 1.061575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605452 1.011760 -0.161583 2 6 0 -1.279680 -1.254984 -0.264694 3 8 0 -2.012004 -0.223499 0.331333 4 8 0 -1.467183 -2.409192 0.009995 5 8 0 -2.120911 2.034792 0.161647 6 6 0 1.188400 -0.972830 1.268634 7 6 0 0.752215 0.497731 1.534705 8 1 0 0.396158 -1.678215 1.459914 9 1 0 2.007749 -1.230845 1.931896 10 1 0 -0.279940 0.559609 1.842152 11 1 0 1.339504 0.876333 2.363825 12 6 0 2.108598 1.166059 -0.458656 13 1 0 2.533861 1.951018 -1.054170 14 6 0 2.424603 -0.166985 -0.743543 15 1 0 3.072279 -0.388086 -1.570187 16 6 0 1.043748 1.430692 0.365796 17 1 0 0.682461 2.435327 0.481456 18 6 0 1.703078 -1.164151 -0.147064 19 1 0 1.805577 -2.178066 -0.490014 20 6 0 -0.458568 0.747626 -1.069496 21 1 0 -0.209282 1.476396 -1.804868 22 6 0 -0.313087 -0.610396 -1.185188 23 1 0 0.069287 -1.147415 -2.017260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128851 0.8944254 0.6793950 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5953954828 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602146230 A.U. after 16 cycles Convg = 0.5131D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000916863 0.001201563 0.001203470 2 6 -0.002422463 0.011991563 0.000226715 3 8 -0.000328593 0.001737978 -0.003152434 4 8 0.001972341 -0.016798680 0.004077264 5 8 -0.001007460 -0.000519418 -0.000301068 6 6 -0.001788094 0.002275947 0.005223043 7 6 0.001463874 -0.001408046 -0.002076367 8 1 0.000150748 -0.000546828 -0.003183037 9 1 -0.000308862 -0.000824712 -0.000192517 10 1 0.000367367 0.001260095 0.000296905 11 1 -0.000343248 -0.000658246 -0.000381964 12 6 0.000198231 0.001061437 0.000559373 13 1 -0.000136169 0.000209898 0.000320874 14 6 -0.000606192 -0.000832008 0.000193936 15 1 -0.000362946 -0.000113656 0.000196101 16 6 0.001879205 -0.000008801 -0.002293483 17 1 0.000669976 -0.000644040 0.000712253 18 6 0.000715148 -0.001202179 -0.000700608 19 1 0.000149095 -0.000898814 -0.001071429 20 6 -0.002325446 -0.001621396 -0.000411472 21 1 0.000407865 0.000891158 -0.000367234 22 6 0.000722456 0.005289175 0.000125706 23 1 0.000016302 0.000158010 0.000995973 ------------------------------------------------------------------- Cartesian Forces: Max 0.016798680 RMS 0.002911284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015183898 RMS 0.001346743 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05088 -0.00294 0.00155 0.00262 0.00520 Eigenvalues --- 0.00775 0.01021 0.01284 0.01353 0.01499 Eigenvalues --- 0.01689 0.01799 0.02048 0.02255 0.02628 Eigenvalues --- 0.02748 0.03202 0.03384 0.03617 0.03844 Eigenvalues --- 0.04539 0.05019 0.05262 0.05912 0.06301 Eigenvalues --- 0.06440 0.07031 0.08074 0.08445 0.09237 Eigenvalues --- 0.11814 0.14045 0.14241 0.14407 0.16643 Eigenvalues --- 0.17446 0.19171 0.20182 0.20538 0.21967 Eigenvalues --- 0.22930 0.24539 0.25872 0.28938 0.29306 Eigenvalues --- 0.30457 0.31329 0.32410 0.33072 0.39626 Eigenvalues --- 0.40146 0.40235 0.40319 0.40802 0.42721 Eigenvalues --- 0.43551 0.46192 0.51803 0.54758 0.56866 Eigenvalues --- 0.66073 0.79893 1.50460 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 0.42355 0.41166 0.28809 0.27555 0.24752 R27 D57 D69 D87 R30 1 0.24052 -0.14315 0.13608 0.11604 -0.10852 RFO step: Lambda0=7.266613189D-07 Lambda=-2.99951435D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.04746902 RMS(Int)= 0.00229035 Iteration 2 RMS(Cart)= 0.00168324 RMS(Int)= 0.00103878 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00103877 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62809 0.00084 0.00000 0.00238 0.00331 2.63140 R2 2.24931 0.00087 0.00000 -0.00016 -0.00016 2.24915 R3 2.80891 0.00037 0.00000 -0.00574 -0.00544 2.80347 R4 2.64258 0.00001 0.00000 -0.00612 -0.00587 2.63671 R5 2.26988 -0.01518 0.00000 -0.00525 -0.00331 2.26657 R6 4.61412 0.00059 0.00000 -0.00471 -0.00463 4.60948 R7 2.80107 -0.00152 0.00000 0.00484 0.00463 2.80570 R8 4.67058 -0.00080 0.00000 0.15727 0.15827 4.82885 R9 2.03688 -0.00044 0.00000 -0.00295 -0.00196 2.03492 R10 2.05087 -0.00044 0.00000 -0.00029 -0.00029 2.05059 R11 2.86946 -0.00136 0.00000 -0.00114 0.00059 2.87005 R12 2.03854 -0.00059 0.00000 0.00089 0.00089 2.03943 R13 2.04901 0.00018 0.00000 0.00027 0.00027 2.04928 R14 2.87943 0.00100 0.00000 -0.00163 -0.00163 2.87780 R15 5.55458 -0.00147 0.00000 0.04107 0.03835 5.59293 R16 2.02796 -0.00001 0.00000 -0.00005 -0.00005 2.02791 R17 2.64428 -0.00049 0.00000 -0.00310 -0.00253 2.64175 R18 2.59358 0.00075 0.00000 -0.00377 -0.00360 2.58998 R19 2.02801 0.00000 0.00000 0.00003 0.00003 2.02804 R20 2.58466 0.00006 0.00000 0.00216 0.00255 2.58721 R21 2.02932 -0.00035 0.00000 -0.00246 -0.00174 2.02758 R22 4.13310 0.00235 0.00000 0.06553 0.06501 4.19811 R23 4.73713 0.00031 0.00000 -0.00078 -0.00073 4.73640 R24 4.83849 0.00105 0.00000 0.07600 0.07622 4.91471 R25 2.03191 -0.00011 0.00000 -0.00380 -0.00281 2.02910 R26 4.41131 -0.00058 0.00000 -0.06589 -0.06731 4.34400 R27 4.69291 0.00034 0.00000 -0.00538 -0.00546 4.68745 R28 5.15088 -0.00060 0.00000 -0.09189 -0.09248 5.05840 R29 2.01238 -0.00153 0.00000 -0.00192 -0.00133 2.01105 R30 2.59022 0.00098 0.00000 0.00546 0.00417 2.59439 R31 2.00609 0.00062 0.00000 -0.00075 -0.00002 2.00606 A1 2.14190 -0.00083 0.00000 -0.00374 -0.00365 2.13825 A2 1.85898 0.00055 0.00000 -0.00001 -0.00023 1.85875 A3 2.28199 0.00029 0.00000 0.00383 0.00394 2.28593 A4 2.12888 -0.00050 0.00000 -0.00268 -0.00028 2.12861 A5 1.75813 -0.00129 0.00000 -0.11314 -0.11333 1.64479 A6 1.86024 0.00123 0.00000 0.00104 -0.00005 1.86020 A7 2.29385 -0.00073 0.00000 0.00169 0.00037 2.29421 A8 1.92944 -0.00117 0.00000 0.00140 0.00123 1.93067 A9 1.86593 -0.00001 0.00000 -0.00786 -0.00632 1.85962 A10 1.90935 0.00115 0.00000 0.01163 0.01138 1.92073 A11 1.85870 -0.00026 0.00000 -0.00143 -0.00209 1.85660 A12 1.85488 -0.00030 0.00000 0.00033 0.00033 1.85521 A13 1.94613 0.00156 0.00000 -0.00426 -0.00426 1.94187 A14 1.84334 -0.00047 0.00000 0.00112 0.00112 1.84446 A15 1.83971 -0.00032 0.00000 0.00554 0.00358 1.84329 A16 2.26995 -0.00366 0.00000 -0.03476 -0.03919 2.23077 A17 0.92431 -0.00326 0.00000 -0.01515 -0.01476 0.90956 A18 1.34889 -0.00044 0.00000 -0.01101 -0.01059 1.33831 A19 2.08789 -0.00071 0.00000 0.00146 0.00113 2.08901 A20 2.09413 0.00042 0.00000 0.00011 0.00016 2.09429 A21 2.07282 0.00029 0.00000 -0.00107 -0.00095 2.07187 A22 2.08218 0.00010 0.00000 0.00072 0.00025 2.08243 A23 2.07901 0.00032 0.00000 -0.00279 -0.00234 2.07667 A24 2.09912 -0.00044 0.00000 -0.00034 -0.00063 2.09849 A25 2.08428 -0.00011 0.00000 0.00187 0.00168 2.08596 A26 2.01066 -0.00029 0.00000 -0.00020 0.00036 2.01102 A27 1.75258 0.00235 0.00000 -0.01124 -0.01110 1.74147 A28 2.18928 0.00199 0.00000 -0.01181 -0.01274 2.17655 A29 2.10147 0.00031 0.00000 -0.00143 -0.00174 2.09973 A30 1.64938 -0.00153 0.00000 0.00027 -0.00013 1.64925 A31 1.44161 -0.00130 0.00000 0.02202 0.02247 1.46408 A32 1.47870 -0.00028 0.00000 -0.01227 -0.01220 1.46650 A33 2.08695 0.00010 0.00000 -0.00238 -0.00187 2.08508 A34 2.03587 -0.00027 0.00000 -0.00511 -0.00401 2.03186 A35 1.66291 -0.00044 0.00000 0.03155 0.03131 1.69422 A36 2.06949 -0.00033 0.00000 0.04445 0.04317 2.11266 A37 2.09219 0.00034 0.00000 0.00339 0.00207 2.09427 A38 1.65965 0.00001 0.00000 -0.00370 -0.00436 1.65529 A39 1.58452 0.00001 0.00000 -0.03311 -0.03324 1.55127 A40 1.39882 -0.00002 0.00000 0.00179 0.00210 1.40093 A41 1.64451 0.00045 0.00000 0.01024 0.01059 1.65511 A42 1.42703 0.00073 0.00000 0.03721 0.03785 1.46488 A43 2.07237 0.00072 0.00000 0.00927 0.00920 2.08157 A44 1.88547 -0.00063 0.00000 0.00270 0.00205 1.88752 A45 1.86702 0.00074 0.00000 -0.00227 -0.00344 1.86358 A46 1.43325 -0.00047 0.00000 -0.04863 -0.04835 1.38490 A47 2.28748 0.00062 0.00000 -0.00378 -0.00612 2.28136 A48 2.20794 -0.00029 0.00000 0.00383 0.00418 2.21212 A49 1.75574 0.00074 0.00000 -0.03029 -0.03144 1.72429 A50 1.66934 0.00042 0.00000 -0.05438 -0.05546 1.61388 A51 1.88517 0.00000 0.00000 -0.00289 -0.00200 1.88317 A52 2.09630 -0.00047 0.00000 0.00003 -0.00083 2.09547 A53 0.80269 0.00024 0.00000 -0.00083 -0.00025 0.80245 A54 0.89438 0.00020 0.00000 0.00523 0.00630 0.90068 A55 1.88555 -0.00092 0.00000 -0.05167 -0.05184 1.83371 A56 2.02045 0.00056 0.00000 0.06793 0.06748 2.08793 A57 1.86415 -0.00072 0.00000 0.01265 0.01197 1.87611 A58 2.25338 -0.00063 0.00000 0.02783 0.02627 2.27964 A59 1.19070 0.00039 0.00000 0.04103 0.04167 1.23236 A60 2.22130 0.00031 0.00000 -0.00389 -0.00372 2.21757 D1 3.09098 -0.00083 0.00000 -0.01742 -0.01658 3.07441 D2 -0.07487 -0.00047 0.00000 -0.01458 -0.01440 -0.08927 D3 -1.80799 -0.00061 0.00000 -0.01881 -0.01754 -1.82553 D4 -2.17847 -0.00059 0.00000 -0.02449 -0.02284 -2.20131 D5 2.77360 -0.00027 0.00000 0.01296 0.01362 2.78722 D6 0.10108 0.00023 0.00000 -0.01691 -0.01685 0.08423 D7 1.30666 -0.00023 0.00000 -0.01581 -0.01526 1.29140 D8 0.93618 -0.00021 0.00000 -0.02149 -0.02056 0.91561 D9 -0.39494 0.00011 0.00000 0.01596 0.01590 -0.37904 D10 -3.06745 0.00061 0.00000 -0.01391 -0.01457 -3.08203 D11 -3.13800 0.00050 0.00000 0.04064 0.03972 -3.09828 D12 1.72168 -0.00016 0.00000 0.02105 0.01999 1.74167 D13 0.02354 0.00050 0.00000 0.03800 0.03760 0.06114 D14 -1.49508 -0.00234 0.00000 -0.09850 -0.09948 -1.59457 D15 1.99209 -0.00083 0.00000 -0.04841 -0.04856 1.94353 D16 2.38646 -0.00084 0.00000 -0.04793 -0.04805 2.33841 D17 0.04211 -0.00035 0.00000 -0.04854 -0.04796 -0.00585 D18 -2.70886 -0.00008 0.00000 -0.03205 -0.03232 -2.74119 D19 -1.12693 -0.00084 0.00000 -0.05132 -0.05095 -1.17788 D20 -0.73256 -0.00085 0.00000 -0.05084 -0.05043 -0.78299 D21 -3.07692 -0.00036 0.00000 -0.05145 -0.05034 -3.12726 D22 0.45530 -0.00010 0.00000 -0.03496 -0.03471 0.42059 D23 -3.00482 0.00028 0.00000 0.08449 0.08673 -2.91809 D24 -2.72681 -0.00115 0.00000 0.13952 0.13517 -2.59163 D25 -2.81018 -0.00041 0.00000 0.03091 0.03154 -2.77864 D26 -0.99873 0.00054 0.00000 0.08444 0.08656 -0.91217 D27 -0.72071 -0.00089 0.00000 0.13948 0.13501 -0.58571 D28 -0.80409 -0.00015 0.00000 0.03087 0.03137 -0.77272 D29 2.82011 -0.00048 0.00000 0.00034 -0.00212 2.81799 D30 -0.70991 0.00005 0.00000 -0.01001 -0.01183 -0.72174 D31 1.09381 -0.00025 0.00000 -0.01350 -0.01518 1.07863 D32 0.91618 -0.00031 0.00000 0.01299 0.01168 0.92785 D33 -1.45234 -0.00006 0.00000 -0.00387 -0.00502 -1.45736 D34 1.30082 0.00047 0.00000 -0.01423 -0.01473 1.28610 D35 3.10454 0.00017 0.00000 -0.01771 -0.01808 3.08646 D36 2.92691 0.00011 0.00000 0.00877 0.00878 2.93569 D37 -2.73568 0.00067 0.00000 -0.02252 -0.02231 -2.75799 D38 0.83924 0.00081 0.00000 -0.02270 -0.02256 0.81668 D39 -0.96833 0.00026 0.00000 -0.02851 -0.02876 -0.99708 D40 -0.94329 0.00018 0.00000 0.00191 0.00180 -0.94149 D41 1.54004 0.00052 0.00000 -0.02146 -0.02124 1.51880 D42 -1.16822 0.00066 0.00000 -0.02163 -0.02149 -1.18971 D43 -2.97579 0.00011 0.00000 -0.02744 -0.02769 -3.00348 D44 -2.95075 0.00003 0.00000 0.00297 0.00287 -2.94788 D45 -2.40005 -0.00091 0.00000 0.09298 0.09234 -2.30771 D46 -1.87834 -0.00097 0.00000 0.10114 0.10040 -1.77794 D47 2.20381 -0.00081 0.00000 0.02698 0.02720 2.23101 D48 -1.46482 -0.00081 0.00000 0.04160 0.04071 -1.42410 D49 0.66160 -0.00065 0.00000 -0.01440 -0.01491 0.64669 D50 1.18331 -0.00071 0.00000 -0.00623 -0.00685 1.17646 D51 -1.01772 -0.00055 0.00000 -0.08040 -0.08006 -1.09778 D52 1.59684 -0.00055 0.00000 -0.06577 -0.06654 1.53029 D53 -0.02415 0.00100 0.00000 0.00288 0.00293 -0.02121 D54 -2.93831 0.00116 0.00000 0.01472 0.01596 -2.92236 D55 2.86396 0.00106 0.00000 0.00508 0.00440 2.86837 D56 -0.05020 0.00122 0.00000 0.01692 0.01742 -0.03278 D57 -2.77338 0.00132 0.00000 -0.00140 -0.00135 -2.77473 D58 -0.08795 0.00102 0.00000 -0.00085 -0.00050 -0.08845 D59 1.68365 -0.00048 0.00000 0.01116 0.01135 1.69500 D60 1.29804 -0.00020 0.00000 -0.00135 -0.00063 1.29741 D61 0.62263 0.00143 0.00000 -0.00381 -0.00297 0.61966 D62 -2.97513 0.00112 0.00000 -0.00326 -0.00211 -2.97725 D63 -1.20354 -0.00038 0.00000 0.00875 0.00973 -1.19380 D64 -1.58915 -0.00010 0.00000 -0.00376 -0.00224 -1.59139 D65 -0.60124 0.00092 0.00000 -0.00908 -0.00967 -0.61091 D66 2.94140 0.00051 0.00000 0.00357 0.00178 2.94318 D67 1.12694 0.00043 0.00000 0.02504 0.02387 1.15080 D68 1.56124 0.00056 0.00000 0.02111 0.01914 1.58038 D69 2.77003 0.00100 0.00000 0.00275 0.00336 2.77339 D70 0.02949 0.00060 0.00000 0.01539 0.01481 0.04430 D71 -1.78497 0.00052 0.00000 0.03686 0.03690 -1.74807 D72 -1.35067 0.00064 0.00000 0.03293 0.03217 -1.31850 D73 1.01116 -0.00052 0.00000 -0.06524 -0.06603 0.94513 D74 -0.91403 -0.00015 0.00000 -0.07129 -0.07128 -0.98530 D75 3.12351 -0.00056 0.00000 -0.06550 -0.06653 3.05697 D76 1.19832 -0.00019 0.00000 -0.07155 -0.07178 1.12654 D77 -0.67827 -0.00031 0.00000 -0.06385 -0.06374 -0.74202 D78 -0.44143 0.00034 0.00000 0.00903 0.00919 -0.43224 D79 1.28788 -0.00024 0.00000 -0.07513 -0.07490 1.21298 D80 -2.77941 -0.00034 0.00000 -0.06581 -0.06622 -2.84563 D81 -2.54257 0.00031 0.00000 0.00707 0.00671 -2.53586 D82 -0.81326 -0.00027 0.00000 -0.07709 -0.07737 -0.89064 D83 -0.08669 0.00010 0.00000 0.03967 0.03922 -0.04746 D84 -1.11900 -0.00040 0.00000 0.06496 0.06402 -1.05499 D85 -1.96240 -0.00043 0.00000 0.06965 0.07049 -1.89191 D86 -2.06644 -0.00007 0.00000 0.10290 0.10492 -1.96152 D87 2.62815 -0.00042 0.00000 0.02282 0.02306 2.65121 D88 1.66542 0.00065 0.00000 0.05121 0.05046 1.71588 D89 0.63311 0.00015 0.00000 0.07650 0.07525 0.70836 D90 -0.21029 0.00013 0.00000 0.08119 0.08172 -0.12857 D91 -0.31433 0.00048 0.00000 0.11444 0.11615 -0.19818 D92 -1.90292 0.00013 0.00000 0.03436 0.03429 -1.86863 D93 1.56795 0.00078 0.00000 0.09213 0.09107 1.65901 D94 0.53563 0.00028 0.00000 0.11742 0.11586 0.65149 D95 -0.30777 0.00026 0.00000 0.12211 0.12234 -0.18543 D96 -0.41181 0.00061 0.00000 0.15536 0.15677 -0.25504 D97 -2.00040 0.00026 0.00000 0.07528 0.07491 -1.92549 D98 -2.71259 0.00031 0.00000 0.00499 0.00416 -2.70843 D99 2.53828 -0.00019 0.00000 0.03028 0.02896 2.56724 D100 1.69488 -0.00022 0.00000 0.03496 0.03543 1.73031 D101 1.59084 0.00014 0.00000 0.06821 0.06986 1.66070 D102 0.00225 -0.00022 0.00000 -0.01187 -0.01200 -0.00975 Item Value Threshold Converged? Maximum Force 0.015184 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.262096 0.001800 NO RMS Displacement 0.047957 0.001200 NO Predicted change in Energy=-1.349237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969728 -0.592408 2.787789 2 6 0 2.098364 1.665115 3.163651 3 8 0 1.595919 0.667508 2.327498 4 8 0 1.860990 2.826409 2.980195 5 8 0 1.598975 -1.598304 2.270792 6 6 0 4.792183 1.564456 2.042724 7 6 0 4.590812 0.079524 1.645791 8 1 0 3.982673 2.189811 1.706279 9 1 0 5.691987 1.941413 1.567593 10 1 0 3.662995 -0.080202 1.118195 11 1 0 5.383261 -0.189223 0.956012 12 6 0 5.568775 -0.557389 3.857601 13 1 0 5.936978 -1.328289 4.507011 14 6 0 5.688699 0.782911 4.236402 15 1 0 6.131347 1.023534 5.183979 16 6 0 4.728209 -0.876518 2.823175 17 1 0 4.499603 -1.902533 2.608121 18 6 0 4.994409 1.734285 3.538355 19 1 0 4.925847 2.735968 3.918990 20 6 0 2.876526 -0.367957 3.940267 21 1 0 3.027697 -1.152074 4.643708 22 6 0 2.923089 0.980977 4.191344 23 1 0 3.108325 1.451975 5.124490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292211 0.000000 3 O 1.392475 1.395287 0.000000 4 O 3.425953 1.199419 2.270932 0.000000 5 O 1.190197 3.420013 2.266523 4.488873 0.000000 6 C 3.629522 2.919464 3.331923 3.326150 4.500182 7 C 2.936959 3.321189 3.127272 4.096088 3.486663 8 H 3.600327 2.439233 2.898261 2.555319 4.511154 9 H 4.665226 3.941810 4.356381 4.177942 5.456815 10 H 2.432499 3.110963 2.508841 3.893925 2.809501 11 H 3.894890 4.370674 4.118121 5.059422 4.246761 12 C 3.754845 4.179096 4.430031 5.095842 4.400088 13 H 4.385923 5.049757 5.251502 6.017173 4.887929 14 C 4.221460 3.849621 4.517530 4.517222 5.124416 15 H 5.066761 4.556128 5.371810 5.132541 5.991918 16 C 2.773299 3.673133 3.527173 4.685858 3.258559 17 H 2.854641 4.336205 3.887832 5.428039 2.935981 18 C 3.889157 2.921004 3.762170 3.364906 4.923600 19 H 4.593075 3.116395 4.230815 3.206691 5.707061 20 C 1.483532 2.311288 2.305030 3.486693 2.435783 21 H 2.208384 3.315235 3.275010 4.467304 2.805547 22 C 2.313958 1.484712 2.309451 2.449604 3.477712 23 H 3.306974 2.215929 3.275046 2.836004 4.441388 6 7 8 9 10 6 C 0.000000 7 C 1.550202 0.000000 8 H 1.076834 2.196999 0.000000 9 H 1.085123 2.164562 1.732827 0.000000 10 H 2.198799 1.079219 2.366642 2.899257 0.000000 11 H 2.146091 1.084434 2.860831 2.238069 1.731330 12 C 2.898120 2.500835 3.832886 3.391656 3.371061 13 H 3.968783 3.461312 4.903105 4.403539 4.267645 14 C 2.495351 2.900237 3.360270 2.909412 3.817283 15 H 3.457375 3.972805 4.251047 3.756832 4.882785 16 C 2.563503 1.522868 3.347485 3.232041 2.162350 17 H 3.524952 2.205209 4.222300 4.156970 2.498136 18 C 1.518765 2.546158 2.141872 2.100814 3.304875 19 H 2.216005 3.512317 2.466567 2.597567 4.167740 20 C 3.317323 2.898903 3.571616 4.346216 2.943710 21 H 4.154282 3.598287 4.550677 5.111808 3.739218 22 C 2.906979 3.173918 2.959653 3.933611 3.334337 23 H 3.513590 4.022777 3.604588 4.423390 4.325000 11 12 13 14 15 11 H 0.000000 12 C 2.930731 0.000000 13 H 3.770102 1.073123 0.000000 14 C 3.435010 1.397955 2.142905 0.000000 15 H 4.461628 2.138945 2.455023 1.073191 0.000000 16 C 2.094700 1.370558 2.121443 2.381901 3.339519 17 H 2.538848 2.124557 2.449814 3.358103 4.226051 18 C 3.243391 2.384027 3.347551 1.369095 2.122705 19 H 4.188700 3.356088 4.229225 2.120643 2.446602 20 C 3.901467 2.700171 3.257269 3.052951 3.751923 21 H 4.480498 2.725563 2.917816 3.315267 3.828551 22 C 4.229561 3.078572 3.809971 2.773059 3.358579 23 H 5.024448 3.419995 4.014029 2.809747 3.053811 16 17 18 19 20 16 C 0.000000 17 H 1.072948 0.000000 18 C 2.720043 3.786372 0.000000 19 H 3.780201 4.838983 1.073756 0.000000 20 C 2.221544 2.600753 3.011044 3.719478 0.000000 21 H 2.506394 2.621700 3.663445 4.386919 1.064200 22 C 2.929271 3.647824 2.298747 2.676791 1.372891 23 H 3.652664 4.418200 2.480492 2.530861 2.183636 21 22 23 21 H 0.000000 22 C 2.182998 0.000000 23 H 2.649287 1.061562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546372 1.064030 -0.175986 2 6 0 -1.337671 -1.217700 -0.242181 3 8 0 -1.994126 -0.142034 0.356848 4 8 0 -1.599614 -2.355050 0.034274 5 8 0 -2.013219 2.113580 0.135571 6 6 0 1.095133 -0.908765 1.341894 7 6 0 0.814905 0.606656 1.509514 8 1 0 0.239767 -1.512005 1.594919 9 1 0 1.890773 -1.201065 2.019397 10 1 0 -0.196710 0.802057 1.830711 11 1 0 1.461309 0.977775 2.297187 12 6 0 2.190150 1.002619 -0.541361 13 1 0 2.670605 1.700654 -1.199771 14 6 0 2.386247 -0.369380 -0.724229 15 1 0 3.001248 -0.708706 -1.535630 16 6 0 1.167599 1.419062 0.270671 17 1 0 0.897313 2.456583 0.312046 18 6 0 1.577300 -1.249871 -0.057324 19 1 0 1.586959 -2.291298 -0.318646 20 6 0 -0.436943 0.729341 -1.102279 21 1 0 -0.159455 1.427975 -1.855560 22 6 0 -0.336984 -0.638062 -1.173317 23 1 0 0.023677 -1.211522 -1.990618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2066517 0.8968843 0.6827610 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7758647709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602906094 A.U. after 15 cycles Convg = 0.8536D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811572 0.001534051 0.001389173 2 6 -0.002126830 0.010445769 0.000656290 3 8 -0.000472804 0.000901422 -0.002730048 4 8 0.002876539 -0.014276770 0.002905022 5 8 -0.000817795 -0.000910695 -0.000436233 6 6 -0.001488283 0.003690194 0.004667983 7 6 0.001209353 -0.004283853 -0.001999682 8 1 -0.000919037 0.000653300 -0.002204831 9 1 -0.000128682 -0.000525689 0.000119757 10 1 0.000382726 0.001634007 0.000092389 11 1 -0.000589064 -0.001472849 -0.000455972 12 6 0.000103435 0.000414787 0.000606474 13 1 0.000045002 0.000305915 0.000300529 14 6 -0.000759108 -0.000093051 0.000691069 15 1 -0.000063150 0.000060779 0.000039176 16 6 0.001595047 -0.000008870 -0.003038621 17 1 -0.000333296 -0.001104923 0.000806625 18 6 0.000745001 -0.000876384 -0.000358739 19 1 0.000357761 0.000154581 -0.000471481 20 6 0.000490814 0.000136957 -0.000614975 21 1 -0.000168150 0.000803948 0.000071064 22 6 -0.000271793 0.002682161 -0.001214438 23 1 -0.000479256 0.000135212 0.001179469 ------------------------------------------------------------------- Cartesian Forces: Max 0.014276770 RMS 0.002560133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012383730 RMS 0.001392291 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05063 -0.00230 0.00086 0.00176 0.00577 Eigenvalues --- 0.00753 0.00955 0.01146 0.01343 0.01499 Eigenvalues --- 0.01664 0.01796 0.02062 0.02253 0.02654 Eigenvalues --- 0.02714 0.03209 0.03407 0.03606 0.03870 Eigenvalues --- 0.04544 0.05038 0.05261 0.05999 0.06314 Eigenvalues --- 0.06720 0.06997 0.08104 0.08472 0.09326 Eigenvalues --- 0.11858 0.14044 0.14211 0.14408 0.16672 Eigenvalues --- 0.17595 0.19152 0.20232 0.20548 0.22076 Eigenvalues --- 0.23056 0.24606 0.25772 0.29012 0.29600 Eigenvalues --- 0.30571 0.31376 0.32544 0.33154 0.39629 Eigenvalues --- 0.40145 0.40236 0.40323 0.40811 0.42742 Eigenvalues --- 0.43567 0.46329 0.51922 0.56503 0.57334 Eigenvalues --- 0.66079 0.80222 1.52521 Eigenvectors required to have negative eigenvalues: R26 R22 R28 R24 R23 1 -0.41930 -0.41395 -0.29394 -0.26552 -0.24052 R27 D57 D69 D87 D38 1 -0.23645 0.14098 -0.13486 -0.12129 0.11000 RFO step: Lambda0=5.386056427D-07 Lambda=-3.12444346D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.02704128 RMS(Int)= 0.00074273 Iteration 2 RMS(Cart)= 0.00057563 RMS(Int)= 0.00033559 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00033559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63140 0.00145 0.00000 0.00238 0.00207 2.63347 R2 2.24915 0.00121 0.00000 0.00111 0.00111 2.25025 R3 2.80347 0.00008 0.00000 -0.00209 -0.00212 2.80135 R4 2.63671 0.00121 0.00000 0.00770 0.00752 2.64423 R5 2.26657 -0.01238 0.00000 -0.02199 -0.02240 2.24417 R6 4.60948 0.00084 0.00000 -0.17913 -0.17912 4.43036 R7 2.80570 -0.00170 0.00000 -0.01176 -0.01162 2.79408 R8 4.82885 -0.00239 0.00000 -0.10840 -0.10763 4.72122 R9 2.03492 -0.00059 0.00000 0.00203 0.00231 2.03724 R10 2.05059 -0.00034 0.00000 -0.00133 -0.00133 2.04926 R11 2.87005 -0.00207 0.00000 -0.00797 -0.00807 2.86198 R12 2.03943 -0.00062 0.00000 -0.00209 -0.00209 2.03734 R13 2.04928 0.00022 0.00000 0.00062 0.00062 2.04990 R14 2.87780 -0.00085 0.00000 -0.01165 -0.01165 2.86615 R15 5.59293 -0.00055 0.00000 -0.12238 -0.12335 5.46958 R16 2.02791 -0.00002 0.00000 0.00043 0.00043 2.02834 R17 2.64175 0.00210 0.00000 -0.00175 -0.00143 2.64032 R18 2.58998 0.00224 0.00000 0.00189 0.00201 2.59199 R19 2.02804 0.00002 0.00000 0.00018 0.00018 2.02821 R20 2.58721 0.00066 0.00000 -0.00353 -0.00333 2.58388 R21 2.02758 -0.00059 0.00000 0.00132 0.00161 2.02919 R22 4.19811 0.00200 0.00000 0.00481 0.00455 4.20266 R23 4.73640 -0.00019 0.00000 0.00220 0.00236 4.73875 R24 4.91471 0.00143 0.00000 -0.00595 -0.00600 4.90872 R25 2.02910 0.00028 0.00000 0.00243 0.00237 2.03148 R26 4.34400 -0.00056 0.00000 0.00683 0.00704 4.35105 R27 4.68745 0.00029 0.00000 0.08384 0.08368 4.77113 R28 5.05840 0.00026 0.00000 0.02938 0.02956 5.08797 R29 2.01105 -0.00114 0.00000 -0.00165 -0.00164 2.00941 R30 2.59439 0.00048 0.00000 -0.00608 -0.00610 2.58829 R31 2.00606 0.00083 0.00000 0.00058 0.00090 2.00696 A1 2.13825 -0.00036 0.00000 0.00123 0.00130 2.13954 A2 1.85875 0.00025 0.00000 0.00038 0.00007 1.85881 A3 2.28593 0.00013 0.00000 -0.00117 -0.00111 2.28482 A4 2.12861 0.00068 0.00000 0.00788 0.00754 2.13615 A5 1.64479 -0.00014 0.00000 -0.06229 -0.06239 1.58240 A6 1.86020 0.00057 0.00000 0.00053 0.00049 1.86068 A7 2.29421 -0.00125 0.00000 -0.00856 -0.00822 2.28599 A8 1.93067 -0.00111 0.00000 -0.00755 -0.00791 1.92277 A9 1.85962 0.00032 0.00000 0.00802 0.00773 1.86735 A10 1.92073 0.00126 0.00000 0.00285 0.00279 1.92352 A11 1.85660 -0.00061 0.00000 -0.00608 -0.00545 1.85115 A12 1.85521 -0.00040 0.00000 -0.00161 -0.00169 1.85352 A13 1.94187 0.00234 0.00000 0.01684 0.01680 1.95867 A14 1.84446 -0.00142 0.00000 0.00257 0.00253 1.84699 A15 1.84329 -0.00077 0.00000 0.04432 0.04429 1.88758 A16 2.23077 -0.00324 0.00000 0.03124 0.02989 2.26065 A17 0.90956 -0.00279 0.00000 0.01363 0.01406 0.92362 A18 1.33831 -0.00058 0.00000 0.02887 0.02897 1.36728 A19 2.08901 -0.00176 0.00000 -0.01245 -0.01243 2.07659 A20 2.09429 0.00000 0.00000 0.00425 0.00426 2.09855 A21 2.07187 0.00162 0.00000 0.00689 0.00681 2.07868 A22 2.08243 -0.00050 0.00000 -0.00214 -0.00220 2.08022 A23 2.07667 0.00142 0.00000 0.00468 0.00470 2.08137 A24 2.09849 -0.00109 0.00000 -0.00322 -0.00320 2.09529 A25 2.08596 0.00099 0.00000 -0.00529 -0.00538 2.08058 A26 2.01102 -0.00163 0.00000 0.01590 0.01569 2.02671 A27 1.74147 0.00303 0.00000 -0.01142 -0.01125 1.73023 A28 2.17655 0.00271 0.00000 -0.01356 -0.01361 2.16293 A29 2.09973 0.00066 0.00000 -0.00698 -0.00666 2.09307 A30 1.64925 -0.00285 0.00000 0.00860 0.00837 1.65762 A31 1.46408 -0.00220 0.00000 0.02145 0.02144 1.48552 A32 1.46650 -0.00020 0.00000 -0.02004 -0.01985 1.44665 A33 2.08508 0.00051 0.00000 0.00005 0.00028 2.08536 A34 2.03186 -0.00085 0.00000 -0.00573 -0.00578 2.02609 A35 1.69422 0.00000 0.00000 -0.02512 -0.02530 1.66892 A36 2.11266 0.00004 0.00000 -0.03157 -0.03192 2.08074 A37 2.09427 0.00058 0.00000 0.00533 0.00523 2.09950 A38 1.65529 -0.00093 0.00000 0.01293 0.01267 1.66796 A39 1.55127 -0.00069 0.00000 0.01399 0.01377 1.56505 A40 1.40093 0.00021 0.00000 0.02013 0.02036 1.42129 A41 1.65511 -0.00034 0.00000 0.00669 0.00649 1.66159 A42 1.46488 0.00032 0.00000 0.01895 0.01879 1.48367 A43 2.08157 0.00075 0.00000 -0.00506 -0.00536 2.07621 A44 1.88752 -0.00034 0.00000 -0.00180 -0.00182 1.88571 A45 1.86358 0.00231 0.00000 0.02022 0.02006 1.88364 A46 1.38490 -0.00092 0.00000 -0.01551 -0.01523 1.36966 A47 2.28136 0.00213 0.00000 0.02365 0.02315 2.30451 A48 2.21212 -0.00089 0.00000 -0.00548 -0.00549 2.20662 A49 1.72429 0.00042 0.00000 -0.01562 -0.01585 1.70845 A50 1.61388 0.00024 0.00000 -0.02088 -0.02093 1.59295 A51 1.88317 0.00055 0.00000 0.00425 0.00387 1.88705 A52 2.09547 -0.00046 0.00000 -0.01508 -0.01426 2.08122 A53 0.80245 -0.00003 0.00000 0.01747 0.01736 0.81981 A54 0.90068 -0.00019 0.00000 0.01361 0.01344 0.91412 A55 1.83371 0.00063 0.00000 -0.02676 -0.02660 1.80712 A56 2.08793 -0.00007 0.00000 0.05055 0.05013 2.13805 A57 1.87611 0.00004 0.00000 -0.01104 -0.01101 1.86510 A58 2.27964 0.00002 0.00000 -0.01219 -0.01238 2.26727 A59 1.23236 0.00023 0.00000 0.04458 0.04475 1.27711 A60 2.21757 -0.00043 0.00000 0.00136 0.00079 2.21836 D1 3.07441 -0.00158 0.00000 -0.06370 -0.06336 3.01105 D2 -0.08927 -0.00083 0.00000 -0.04530 -0.04520 -0.13446 D3 -1.82553 -0.00183 0.00000 0.00990 0.01032 -1.81520 D4 -2.20131 -0.00188 0.00000 0.00240 0.00298 -2.19834 D5 2.78722 -0.00079 0.00000 0.00769 0.00806 2.79528 D6 0.08423 0.00044 0.00000 0.03374 0.03394 0.11817 D7 1.29140 -0.00100 0.00000 0.03050 0.03061 1.32201 D8 0.91561 -0.00105 0.00000 0.02300 0.02327 0.93888 D9 -0.37904 0.00004 0.00000 0.02829 0.02835 -0.35069 D10 -3.08203 0.00128 0.00000 0.05434 0.05423 -3.02780 D11 -3.09828 0.00121 0.00000 0.03142 0.03101 -3.06727 D12 1.74167 0.00078 0.00000 0.03839 0.03791 1.77958 D13 0.06114 0.00090 0.00000 0.03953 0.03937 0.10051 D14 -1.59457 -0.00122 0.00000 -0.04011 -0.04010 -1.63467 D15 1.94353 -0.00026 0.00000 -0.03455 -0.03457 1.90896 D16 2.33841 -0.00028 0.00000 -0.03967 -0.03967 2.29874 D17 -0.00585 -0.00063 0.00000 -0.01736 -0.01725 -0.02310 D18 -2.74119 0.00021 0.00000 0.00249 0.00240 -2.73879 D19 -1.17788 -0.00064 0.00000 -0.02562 -0.02546 -1.20333 D20 -0.78299 -0.00067 0.00000 -0.03074 -0.03056 -0.81355 D21 -3.12726 -0.00102 0.00000 -0.00843 -0.00813 -3.13539 D22 0.42059 -0.00017 0.00000 0.01142 0.01151 0.43210 D23 -2.91809 0.00032 0.00000 0.02510 0.02537 -2.89272 D24 -2.59163 -0.00119 0.00000 0.06807 0.06883 -2.52280 D25 -2.77864 -0.00007 0.00000 0.00410 0.00389 -2.77476 D26 -0.91217 0.00040 0.00000 0.02371 0.02456 -0.88761 D27 -0.58571 -0.00111 0.00000 0.06668 0.06802 -0.51769 D28 -0.77272 0.00002 0.00000 0.00271 0.00307 -0.76964 D29 2.81799 -0.00120 0.00000 -0.04180 -0.04181 2.77618 D30 -0.72174 -0.00044 0.00000 -0.04153 -0.04133 -0.76307 D31 1.07863 -0.00023 0.00000 -0.04200 -0.04167 1.03696 D32 0.92785 -0.00069 0.00000 -0.03652 -0.03622 0.89163 D33 -1.45736 -0.00053 0.00000 -0.03425 -0.03430 -1.49167 D34 1.28610 0.00024 0.00000 -0.03399 -0.03383 1.25226 D35 3.08646 0.00044 0.00000 -0.03446 -0.03417 3.05229 D36 2.93569 -0.00001 0.00000 -0.02897 -0.02872 2.90696 D37 -2.75799 0.00096 0.00000 -0.00750 -0.00734 -2.76533 D38 0.81668 0.00079 0.00000 -0.01450 -0.01459 0.80209 D39 -0.99708 -0.00028 0.00000 -0.00579 -0.00576 -1.00284 D40 -0.94149 0.00071 0.00000 0.00843 0.00839 -0.93310 D41 1.51880 0.00109 0.00000 -0.01530 -0.01517 1.50363 D42 -1.18971 0.00091 0.00000 -0.02230 -0.02243 -1.21214 D43 -3.00348 -0.00016 0.00000 -0.01359 -0.01359 -3.01707 D44 -2.94788 0.00083 0.00000 0.00063 0.00056 -2.94732 D45 -2.30771 -0.00102 0.00000 0.03850 0.03764 -2.27006 D46 -1.77794 -0.00090 0.00000 0.02842 0.02776 -1.75017 D47 2.23101 -0.00048 0.00000 0.02710 0.02690 2.25792 D48 -1.42410 -0.00041 0.00000 0.06465 0.06512 -1.35898 D49 0.64669 -0.00078 0.00000 -0.01892 -0.01859 0.62810 D50 1.17646 -0.00066 0.00000 -0.02901 -0.02847 1.14799 D51 -1.09778 -0.00024 0.00000 -0.03033 -0.02933 -1.12711 D52 1.53029 -0.00017 0.00000 0.00722 0.00889 1.53918 D53 -0.02121 0.00112 0.00000 0.01738 0.01730 -0.00392 D54 -2.92236 0.00202 0.00000 0.02096 0.02100 -2.90136 D55 2.86837 0.00049 0.00000 0.01225 0.01205 2.88041 D56 -0.03278 0.00139 0.00000 0.01583 0.01575 -0.01702 D57 -2.77473 0.00191 0.00000 -0.00550 -0.00553 -2.78026 D58 -0.08845 0.00153 0.00000 0.00758 0.00759 -0.08086 D59 1.69500 -0.00014 0.00000 0.00385 0.00379 1.69878 D60 1.29741 -0.00020 0.00000 -0.00134 -0.00128 1.29613 D61 0.61966 0.00280 0.00000 0.00212 0.00224 0.62190 D62 -2.97725 0.00243 0.00000 0.01520 0.01536 -2.96189 D63 -1.19380 0.00075 0.00000 0.01147 0.01156 -1.18224 D64 -1.59139 0.00069 0.00000 0.00628 0.00649 -1.58490 D65 -0.61091 -0.00015 0.00000 0.00979 0.00984 -0.60108 D66 2.94318 -0.00062 0.00000 0.01211 0.01193 2.95511 D67 1.15080 -0.00060 0.00000 -0.01182 -0.01210 1.13870 D68 1.58038 -0.00038 0.00000 -0.01886 -0.01929 1.56109 D69 2.77339 0.00067 0.00000 0.01324 0.01342 2.78682 D70 0.04430 0.00020 0.00000 0.01555 0.01551 0.05981 D71 -1.74807 0.00022 0.00000 -0.00837 -0.00852 -1.75659 D72 -1.31850 0.00044 0.00000 -0.01542 -0.01570 -1.33420 D73 0.94513 -0.00239 0.00000 -0.02430 -0.02420 0.92093 D74 -0.98530 -0.00238 0.00000 -0.02887 -0.02890 -1.01420 D75 3.05697 -0.00148 0.00000 -0.02986 -0.02992 3.02705 D76 1.12654 -0.00147 0.00000 -0.03443 -0.03462 1.09192 D77 -0.74202 0.00041 0.00000 -0.01007 -0.00955 -0.75156 D78 -0.43224 0.00034 0.00000 0.00811 0.00801 -0.42423 D79 1.21298 0.00118 0.00000 -0.01497 -0.01467 1.19832 D80 -2.84563 0.00006 0.00000 -0.00832 -0.00781 -2.85345 D81 -2.53586 0.00000 0.00000 0.00986 0.00975 -2.52612 D82 -0.89064 0.00084 0.00000 -0.01322 -0.01293 -0.90357 D83 -0.04746 0.00011 0.00000 -0.00990 -0.01006 -0.05752 D84 -1.05499 -0.00054 0.00000 0.02331 0.02337 -1.03161 D85 -1.89191 -0.00062 0.00000 0.01067 0.01086 -1.88105 D86 -1.96152 -0.00082 0.00000 0.02432 0.02428 -1.93725 D87 2.65121 -0.00080 0.00000 -0.03642 -0.03613 2.61508 D88 1.71588 0.00050 0.00000 0.00484 0.00447 1.72035 D89 0.70836 -0.00014 0.00000 0.03805 0.03790 0.74625 D90 -0.12857 -0.00022 0.00000 0.02540 0.02539 -0.10318 D91 -0.19818 -0.00042 0.00000 0.03906 0.03880 -0.15938 D92 -1.86863 -0.00040 0.00000 -0.02168 -0.02160 -1.89023 D93 1.65901 0.00119 0.00000 0.02547 0.02558 1.68459 D94 0.65149 0.00055 0.00000 0.05868 0.05901 0.71050 D95 -0.18543 0.00047 0.00000 0.04603 0.04650 -0.13893 D96 -0.25504 0.00027 0.00000 0.05969 0.05991 -0.19513 D97 -1.92549 0.00029 0.00000 -0.00105 -0.00049 -1.92599 D98 -2.70843 0.00091 0.00000 0.01840 0.01814 -2.69028 D99 2.56724 0.00027 0.00000 0.05161 0.05157 2.61881 D100 1.73031 0.00019 0.00000 0.03897 0.03906 1.76937 D101 1.66070 -0.00002 0.00000 0.05262 0.05248 1.71318 D102 -0.00975 0.00001 0.00000 -0.00811 -0.00793 -0.01768 Item Value Threshold Converged? Maximum Force 0.012384 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.138177 0.001800 NO RMS Displacement 0.027029 0.001200 NO Predicted change in Energy=-1.126504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980102 -0.564597 2.759309 2 6 0 2.114675 1.683467 3.174751 3 8 0 1.641675 0.704593 2.293831 4 8 0 1.882855 2.838660 3.026112 5 8 0 1.576605 -1.562872 2.250781 6 6 0 4.753268 1.554365 2.054712 7 6 0 4.604563 0.047949 1.646151 8 1 0 3.909553 2.146767 1.739411 9 1 0 5.628106 1.959327 1.558093 10 1 0 3.686245 -0.110391 1.103975 11 1 0 5.407157 -0.213836 0.964963 12 6 0 5.583655 -0.554696 3.857552 13 1 0 5.954682 -1.311076 4.522615 14 6 0 5.702328 0.787878 4.225746 15 1 0 6.157835 1.034534 5.165753 16 6 0 4.742208 -0.892247 2.828297 17 1 0 4.512312 -1.924263 2.640852 18 6 0 4.993283 1.734199 3.539212 19 1 0 4.934676 2.741955 3.908864 20 6 0 2.879031 -0.361407 3.920422 21 1 0 3.005625 -1.153597 4.618336 22 6 0 2.919495 0.979630 4.196036 23 1 0 3.067456 1.434647 5.144187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290085 0.000000 3 O 1.393573 1.399265 0.000000 4 O 3.415084 1.187563 2.269063 0.000000 5 O 1.190783 3.417888 2.268807 4.479779 0.000000 6 C 3.560464 2.869377 3.234394 3.291246 4.454975 7 C 2.915840 3.348294 3.103123 4.135221 3.482650 8 H 3.480584 2.344447 2.744179 2.498363 4.411980 9 H 4.595764 3.877354 4.243501 4.117671 5.412982 10 H 2.420197 3.158460 2.502044 3.955216 2.806323 11 H 3.884251 4.395833 4.097347 5.097722 4.259854 12 C 3.767205 4.184425 4.423827 5.089409 4.433350 13 H 4.411775 5.052690 5.256656 6.003300 4.938845 14 C 4.223102 3.844206 4.497570 4.498133 5.142772 15 H 5.079532 4.553279 5.362136 5.109637 6.019240 16 C 2.782327 3.695708 3.528294 4.704753 3.286991 17 H 2.876597 4.364564 3.907923 5.454164 2.983477 18 C 3.869363 2.902031 3.720798 3.340339 4.919799 19 H 4.580858 3.100278 4.195596 3.178398 5.705911 20 C 1.482411 2.306897 2.305038 3.468802 2.434652 21 H 2.203315 3.305550 3.273614 4.442286 2.795518 22 C 2.308956 1.478562 2.307997 2.428856 3.471554 23 H 3.296506 2.201904 3.269611 2.803707 4.424879 6 7 8 9 10 6 C 0.000000 7 C 1.567904 0.000000 8 H 1.078059 2.212865 0.000000 9 H 1.084420 2.169968 1.738228 0.000000 10 H 2.194049 1.078115 2.355506 2.874158 0.000000 11 H 2.177534 1.084760 2.900868 2.263462 1.729613 12 C 2.896190 2.492408 3.819299 3.407316 3.373389 13 H 3.967959 3.455983 4.887275 4.426125 4.274874 14 C 2.490303 2.899464 3.352982 2.914477 3.823209 15 H 3.452769 3.971600 4.246370 3.761790 4.890567 16 C 2.566022 1.516701 3.333856 3.244951 2.167865 17 H 3.535884 2.210783 4.212980 4.183257 2.516844 18 C 1.514493 2.564805 2.141020 2.092491 3.322836 19 H 2.209334 3.533626 2.472176 2.572834 4.190687 20 C 3.265551 2.883980 3.479902 4.303931 2.940574 21 H 4.118189 3.582484 4.471878 5.092425 3.728572 22 C 2.877206 3.195214 2.894379 3.905781 3.367030 23 H 3.521527 4.064712 3.578930 4.437599 4.369594 11 12 13 14 15 11 H 0.000000 12 C 2.917945 0.000000 13 H 3.763058 1.073350 0.000000 14 C 3.423925 1.397196 2.134812 0.000000 15 H 4.446187 2.136990 2.440653 1.073284 0.000000 16 C 2.091509 1.371620 2.125141 2.386947 3.343679 17 H 2.556347 2.122227 2.448971 3.359127 4.223429 18 C 3.254672 2.385146 3.341418 1.367332 2.119281 19 H 4.198391 3.360315 4.224235 2.123233 2.447688 20 C 3.892034 2.712252 3.274773 3.063509 3.774925 21 H 4.471871 2.753854 2.954809 3.345991 3.876082 22 C 4.248841 3.092972 3.816588 2.789589 3.380860 23 H 5.065333 3.456035 4.032545 2.864331 3.116248 16 17 18 19 20 16 C 0.000000 17 H 1.073799 0.000000 18 C 2.732519 3.797727 0.000000 19 H 3.796326 4.853847 1.075011 0.000000 20 C 2.223951 2.597580 3.001158 3.722454 0.000000 21 H 2.507641 2.602782 3.668059 4.404533 1.063332 22 C 2.949053 3.658996 2.302474 2.692436 1.369664 23 H 3.685455 4.431317 2.524774 2.592602 2.181493 21 22 23 21 H 0.000000 22 C 2.176330 0.000000 23 H 2.641845 1.062037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525727 1.071268 -0.179590 2 6 0 -1.345979 -1.211129 -0.232921 3 8 0 -1.965744 -0.122108 0.389868 4 8 0 -1.618698 -2.335916 0.033133 5 8 0 -2.005254 2.126761 0.092355 6 6 0 1.028881 -0.885497 1.344205 7 6 0 0.825921 0.661885 1.495009 8 1 0 0.131782 -1.437845 1.572973 9 1 0 1.785693 -1.202519 2.053217 10 1 0 -0.177293 0.884041 1.821416 11 1 0 1.485876 1.030191 2.273157 12 6 0 2.221402 0.952889 -0.549507 13 1 0 2.724488 1.610539 -1.232501 14 6 0 2.389475 -0.426973 -0.690530 15 1 0 3.014001 -0.800255 -1.479559 16 6 0 1.202320 1.423647 0.238655 17 1 0 0.955485 2.468632 0.227556 18 6 0 1.547871 -1.274132 -0.024481 19 1 0 1.547105 -2.325363 -0.249340 20 6 0 -0.422903 0.715239 -1.104016 21 1 0 -0.152795 1.400212 -1.871173 22 6 0 -0.349384 -0.650834 -1.170478 23 1 0 -0.028036 -1.235701 -1.996668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2099551 0.9012901 0.6842479 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9404628374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602750687 A.U. after 13 cycles Convg = 0.8469D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000857593 0.000595850 0.000385438 2 6 0.001748989 -0.008211831 0.001256864 3 8 -0.001297393 0.001202120 -0.000657485 4 8 -0.003390782 0.006606091 -0.001389827 5 8 0.000638526 0.000141247 -0.000854807 6 6 0.001230963 -0.002717036 -0.001359583 7 6 -0.000424895 0.004843576 -0.001003699 8 1 0.001865248 -0.000216480 -0.003241586 9 1 -0.000403820 0.000441305 -0.001019130 10 1 -0.000111461 -0.000948794 0.000225498 11 1 0.000340127 0.001606289 0.000159169 12 6 -0.001464596 -0.000618181 0.001078065 13 1 -0.000103075 -0.000479188 -0.000609178 14 6 -0.000870330 0.001164086 0.002604328 15 1 0.000154024 -0.000097682 -0.000066510 16 6 0.001185653 -0.000729305 0.001076377 17 1 -0.000075230 -0.000244915 -0.000269906 18 6 -0.000589793 -0.000945096 -0.000583816 19 1 -0.000186875 -0.001037302 0.000023941 20 6 -0.001251525 -0.002961720 0.001013148 21 1 0.000533082 -0.000054219 0.000483574 22 6 0.001046280 0.002809882 0.001547536 23 1 0.002284478 -0.000148697 0.001201588 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211831 RMS 0.001860055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005858138 RMS 0.001084841 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05069 -0.00299 0.00128 0.00185 0.00653 Eigenvalues --- 0.00806 0.00938 0.01208 0.01341 0.01502 Eigenvalues --- 0.01711 0.01798 0.02069 0.02253 0.02655 Eigenvalues --- 0.02764 0.03226 0.03419 0.03597 0.03943 Eigenvalues --- 0.04609 0.05060 0.05282 0.06016 0.06337 Eigenvalues --- 0.06810 0.07072 0.08123 0.08498 0.09352 Eigenvalues --- 0.11881 0.14027 0.14190 0.14393 0.16711 Eigenvalues --- 0.17606 0.19135 0.20255 0.20583 0.22078 Eigenvalues --- 0.23108 0.24692 0.25555 0.29065 0.29832 Eigenvalues --- 0.30625 0.31322 0.32622 0.33306 0.39630 Eigenvalues --- 0.40150 0.40237 0.40323 0.40811 0.42755 Eigenvalues --- 0.43512 0.46357 0.52005 0.56709 0.58123 Eigenvalues --- 0.66068 0.80453 1.53273 Eigenvectors required to have negative eigenvalues: R26 R22 R28 R24 R23 1 0.41835 0.41464 0.29399 0.26573 0.24053 R27 D57 D69 D87 D38 1 0.23504 -0.14038 0.13466 0.12151 -0.10917 RFO step: Lambda0=1.997727004D-06 Lambda=-2.99144097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.04173661 RMS(Int)= 0.00155790 Iteration 2 RMS(Cart)= 0.00140539 RMS(Int)= 0.00056726 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00056725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 -0.00091 0.00000 -0.00065 -0.00094 2.63253 R2 2.25025 0.00003 0.00000 -0.00223 -0.00223 2.24802 R3 2.80135 0.00115 0.00000 0.00674 0.00664 2.80799 R4 2.64423 -0.00133 0.00000 -0.00288 -0.00297 2.64126 R5 2.24417 0.00586 0.00000 0.02480 0.02504 2.26921 R6 4.43036 0.00045 0.00000 -0.08493 -0.08478 4.34558 R7 2.79408 0.00092 0.00000 -0.00096 -0.00057 2.79350 R8 4.72122 0.00272 0.00000 0.02546 0.02580 4.74702 R9 2.03724 0.00134 0.00000 -0.00026 0.00023 2.03746 R10 2.04926 0.00031 0.00000 0.00081 0.00081 2.05007 R11 2.86198 0.00306 0.00000 0.00528 0.00545 2.86743 R12 2.03734 0.00012 0.00000 0.00247 0.00247 2.03981 R13 2.04990 -0.00024 0.00000 -0.00036 -0.00036 2.04954 R14 2.86615 0.00391 0.00000 0.01513 0.01513 2.88128 R15 5.46958 0.00117 0.00000 -0.07103 -0.07237 5.39721 R16 2.02834 -0.00008 0.00000 -0.00039 -0.00039 2.02795 R17 2.64032 -0.00101 0.00000 -0.00326 -0.00251 2.63780 R18 2.59199 -0.00141 0.00000 -0.00191 -0.00166 2.59033 R19 2.02821 -0.00002 0.00000 -0.00051 -0.00051 2.02771 R20 2.58388 -0.00028 0.00000 0.00430 0.00477 2.58866 R21 2.02919 0.00141 0.00000 0.00308 0.00335 2.03253 R22 4.20266 -0.00088 0.00000 -0.09066 -0.09127 4.11139 R23 4.73875 0.00044 0.00000 -0.08180 -0.08124 4.65751 R24 4.90872 -0.00081 0.00000 -0.11149 -0.11155 4.79716 R25 2.03148 -0.00037 0.00000 -0.00196 -0.00192 2.02955 R26 4.35105 -0.00047 0.00000 0.04869 0.04817 4.39922 R27 4.77113 -0.00045 0.00000 0.07355 0.07403 4.84516 R28 5.08797 -0.00108 0.00000 0.08149 0.08155 5.16951 R29 2.00941 0.00033 0.00000 0.00212 0.00188 2.01129 R30 2.58829 0.00097 0.00000 0.01300 0.01249 2.60078 R31 2.00696 0.00110 0.00000 0.00387 0.00405 2.01101 A1 2.13954 -0.00080 0.00000 -0.00185 -0.00185 2.13769 A2 1.85881 0.00087 0.00000 0.00651 0.00632 1.86514 A3 2.28482 -0.00007 0.00000 -0.00474 -0.00473 2.28009 A4 2.13615 -0.00234 0.00000 -0.01457 -0.01443 2.12171 A5 1.58240 -0.00069 0.00000 -0.05799 -0.05758 1.52482 A6 1.86068 0.00157 0.00000 0.00825 0.00804 1.86873 A7 2.28599 0.00077 0.00000 0.00631 0.00638 2.29236 A8 1.92277 -0.00066 0.00000 -0.00322 -0.00317 1.91959 A9 1.86735 -0.00079 0.00000 -0.01100 -0.01106 1.85629 A10 1.92352 -0.00056 0.00000 0.00327 0.00187 1.92540 A11 1.85115 0.00101 0.00000 0.01453 0.01584 1.86699 A12 1.85352 0.00010 0.00000 0.00591 0.00584 1.85937 A13 1.95867 -0.00172 0.00000 -0.02010 -0.02012 1.93855 A14 1.84699 0.00198 0.00000 -0.00165 -0.00168 1.84531 A15 1.88758 -0.00006 0.00000 0.06035 0.05955 1.94713 A16 2.26065 0.00107 0.00000 0.03531 0.03201 2.29266 A17 0.92362 0.00119 0.00000 0.01344 0.01360 0.93722 A18 1.36728 -0.00009 0.00000 0.04375 0.04418 1.41146 A19 2.07659 0.00190 0.00000 0.01090 0.01106 2.08764 A20 2.09855 -0.00019 0.00000 -0.00244 -0.00226 2.09629 A21 2.07868 -0.00146 0.00000 -0.00574 -0.00612 2.07256 A22 2.08022 0.00107 0.00000 0.00079 0.00086 2.08108 A23 2.08137 -0.00203 0.00000 0.00126 0.00108 2.08245 A24 2.09529 0.00122 0.00000 -0.00001 0.00004 2.09533 A25 2.08058 -0.00083 0.00000 0.00301 0.00242 2.08300 A26 2.02671 0.00160 0.00000 -0.00288 -0.00304 2.02367 A27 1.73023 -0.00138 0.00000 0.01827 0.01843 1.74866 A28 2.16293 -0.00119 0.00000 0.02430 0.02410 2.18703 A29 2.09307 -0.00056 0.00000 0.00123 0.00197 2.09504 A30 1.65762 0.00124 0.00000 -0.00353 -0.00381 1.65381 A31 1.48552 0.00051 0.00000 0.00469 0.00498 1.49050 A32 1.44665 -0.00002 0.00000 -0.03246 -0.03237 1.41429 A33 2.08536 0.00029 0.00000 0.02606 0.02589 2.11125 A34 2.02609 0.00054 0.00000 -0.00303 -0.00317 2.02292 A35 1.66892 -0.00013 0.00000 -0.01008 -0.01016 1.65876 A36 2.08074 0.00033 0.00000 -0.00926 -0.01001 2.07073 A37 2.09950 -0.00085 0.00000 -0.01319 -0.01304 2.08646 A38 1.66796 0.00045 0.00000 -0.03489 -0.03519 1.63277 A39 1.56505 -0.00032 0.00000 -0.05645 -0.05614 1.50891 A40 1.42129 -0.00022 0.00000 0.03914 0.03926 1.46056 A41 1.66159 0.00075 0.00000 0.01399 0.01378 1.67537 A42 1.48367 0.00019 0.00000 0.01828 0.01802 1.50169 A43 2.07621 0.00016 0.00000 -0.00532 -0.00568 2.07053 A44 1.88571 -0.00041 0.00000 -0.00530 -0.00513 1.88057 A45 1.88364 -0.00215 0.00000 0.01819 0.01764 1.90128 A46 1.36966 0.00074 0.00000 -0.01780 -0.01751 1.35216 A47 2.30451 -0.00179 0.00000 0.03117 0.03069 2.33520 A48 2.20662 0.00068 0.00000 -0.00495 -0.00522 2.20140 A49 1.70845 0.00031 0.00000 -0.01083 -0.01153 1.69691 A50 1.59295 0.00038 0.00000 -0.01664 -0.01689 1.57606 A51 1.88705 -0.00126 0.00000 -0.00287 -0.00298 1.88406 A52 2.08122 0.00107 0.00000 0.01996 0.01992 2.10113 A53 0.81981 0.00053 0.00000 0.01054 0.01006 0.82987 A54 0.91412 0.00061 0.00000 0.01122 0.01071 0.92483 A55 1.80712 -0.00138 0.00000 -0.05067 -0.05042 1.75670 A56 2.13805 0.00079 0.00000 0.05436 0.05365 2.19171 A57 1.86510 -0.00038 0.00000 -0.01761 -0.01794 1.84716 A58 2.26727 -0.00029 0.00000 -0.02435 -0.02506 2.24221 A59 1.27711 -0.00003 0.00000 0.03395 0.03409 1.31120 A60 2.21836 0.00043 0.00000 -0.01081 -0.01061 2.20775 D1 3.01105 0.00155 0.00000 0.04139 0.04171 3.05276 D2 -0.13446 0.00073 0.00000 0.02334 0.02332 -0.11115 D3 -1.81520 0.00170 0.00000 -0.04343 -0.04271 -1.85792 D4 -2.19834 0.00149 0.00000 -0.05863 -0.05814 -2.25647 D5 2.79528 0.00055 0.00000 -0.05013 -0.04983 2.74545 D6 0.11817 -0.00042 0.00000 -0.01969 -0.01961 0.09856 D7 1.32201 0.00078 0.00000 -0.06354 -0.06314 1.25887 D8 0.93888 0.00058 0.00000 -0.07874 -0.07857 0.86031 D9 -0.35069 -0.00036 0.00000 -0.07023 -0.07026 -0.42095 D10 -3.02780 -0.00134 0.00000 -0.03980 -0.04004 -3.06784 D11 -3.06727 -0.00088 0.00000 -0.01826 -0.01861 -3.08588 D12 1.77958 -0.00073 0.00000 -0.03414 -0.03523 1.74435 D13 0.10051 -0.00070 0.00000 -0.01827 -0.01829 0.08222 D14 -1.63467 -0.00116 0.00000 -0.08227 -0.08332 -1.71799 D15 1.90896 -0.00024 0.00000 -0.01903 -0.01943 1.88953 D16 2.29874 -0.00018 0.00000 -0.03041 -0.03070 2.26804 D17 -0.02310 0.00039 0.00000 0.00523 0.00533 -0.01777 D18 -2.73879 -0.00017 0.00000 -0.00411 -0.00446 -2.74326 D19 -1.20333 0.00003 0.00000 -0.01861 -0.01865 -1.22198 D20 -0.81355 0.00009 0.00000 -0.03000 -0.02991 -0.84346 D21 -3.13539 0.00066 0.00000 0.00565 0.00612 -3.12927 D22 0.43210 0.00010 0.00000 -0.00369 -0.00368 0.42842 D23 -2.89272 -0.00046 0.00000 0.04871 0.04940 -2.84332 D24 -2.52280 0.00008 0.00000 0.10270 0.10344 -2.41936 D25 -2.77476 -0.00027 0.00000 0.00829 0.00830 -2.76645 D26 -0.88761 0.00001 0.00000 0.06149 0.06296 -0.82465 D27 -0.51769 0.00056 0.00000 0.11548 0.11699 -0.40069 D28 -0.76964 0.00020 0.00000 0.02107 0.02186 -0.74778 D29 2.77618 0.00064 0.00000 -0.10560 -0.10603 2.67015 D30 -0.76307 0.00039 0.00000 -0.08314 -0.08274 -0.84581 D31 1.03696 0.00014 0.00000 -0.06410 -0.06336 0.97359 D32 0.89163 0.00060 0.00000 -0.04040 -0.04039 0.85124 D33 -1.49167 -0.00001 0.00000 -0.10899 -0.10943 -1.60109 D34 1.25226 -0.00027 0.00000 -0.08653 -0.08613 1.16614 D35 3.05229 -0.00051 0.00000 -0.06749 -0.06675 2.98554 D36 2.90696 -0.00005 0.00000 -0.04379 -0.04378 2.86319 D37 -2.76533 -0.00002 0.00000 -0.07121 -0.07118 -2.83651 D38 0.80209 -0.00041 0.00000 -0.07478 -0.07491 0.72718 D39 -1.00284 0.00039 0.00000 -0.06357 -0.06383 -1.06667 D40 -0.93310 -0.00089 0.00000 -0.04354 -0.04313 -0.97622 D41 1.50363 -0.00042 0.00000 -0.06709 -0.06708 1.43655 D42 -1.21214 -0.00082 0.00000 -0.07065 -0.07082 -1.28296 D43 -3.01707 -0.00001 0.00000 -0.05945 -0.05973 -3.07680 D44 -2.94732 -0.00129 0.00000 -0.03942 -0.03903 -2.98636 D45 -2.27006 0.00039 0.00000 0.05073 0.04927 -2.22080 D46 -1.75017 0.00015 0.00000 0.03351 0.03250 -1.71767 D47 2.25792 -0.00038 0.00000 0.02826 0.02799 2.28590 D48 -1.35898 -0.00063 0.00000 0.00694 0.00538 -1.35360 D49 0.62810 0.00049 0.00000 -0.03060 -0.02966 0.59843 D50 1.14799 0.00025 0.00000 -0.04782 -0.04643 1.10156 D51 -1.12711 -0.00028 0.00000 -0.05306 -0.05094 -1.17805 D52 1.53918 -0.00053 0.00000 -0.07439 -0.07355 1.46563 D53 -0.00392 -0.00036 0.00000 0.01860 0.01859 0.01467 D54 -2.90136 -0.00172 0.00000 0.00929 0.00937 -2.89198 D55 2.88041 0.00071 0.00000 0.02994 0.03002 2.91043 D56 -0.01702 -0.00065 0.00000 0.02063 0.02080 0.00378 D57 -2.78026 -0.00128 0.00000 -0.00416 -0.00416 -2.78442 D58 -0.08086 -0.00034 0.00000 -0.00144 -0.00150 -0.08236 D59 1.69878 -0.00023 0.00000 -0.02406 -0.02397 1.67481 D60 1.29613 0.00006 0.00000 -0.03687 -0.03686 1.25927 D61 0.62190 -0.00268 0.00000 -0.01764 -0.01765 0.60425 D62 -2.96189 -0.00174 0.00000 -0.01492 -0.01499 -2.97688 D63 -1.18224 -0.00162 0.00000 -0.03754 -0.03746 -1.21970 D64 -1.58490 -0.00134 0.00000 -0.05035 -0.05035 -1.63524 D65 -0.60108 0.00134 0.00000 0.02302 0.02378 -0.57730 D66 2.95511 0.00127 0.00000 -0.00326 -0.00306 2.95205 D67 1.13870 0.00151 0.00000 -0.00423 -0.00486 1.13384 D68 1.56109 0.00163 0.00000 -0.01668 -0.01730 1.54379 D69 2.78682 -0.00001 0.00000 0.01351 0.01437 2.80118 D70 0.05981 -0.00008 0.00000 -0.01277 -0.01247 0.04734 D71 -1.75659 0.00015 0.00000 -0.01374 -0.01427 -1.77086 D72 -1.33420 0.00027 0.00000 -0.02619 -0.02671 -1.36092 D73 0.92093 0.00211 0.00000 -0.03075 -0.03053 0.89040 D74 -1.01420 0.00274 0.00000 -0.03440 -0.03453 -1.04873 D75 3.02705 0.00128 0.00000 -0.02490 -0.02527 3.00178 D76 1.09192 0.00191 0.00000 -0.02855 -0.02927 1.06265 D77 -0.75156 -0.00020 0.00000 -0.02337 -0.02252 -0.77408 D78 -0.42423 -0.00011 0.00000 0.01629 0.01625 -0.40798 D79 1.19832 -0.00154 0.00000 -0.03535 -0.03457 1.16375 D80 -2.85345 -0.00055 0.00000 -0.04223 -0.04178 -2.89523 D81 -2.52612 -0.00046 0.00000 -0.00256 -0.00301 -2.52913 D82 -0.90357 -0.00189 0.00000 -0.05420 -0.05383 -0.95740 D83 -0.05752 0.00008 0.00000 0.00897 0.00883 -0.04869 D84 -1.03161 0.00066 0.00000 0.02998 0.03000 -1.00161 D85 -1.88105 0.00039 0.00000 0.02962 0.03020 -1.85085 D86 -1.93725 0.00094 0.00000 0.05060 0.05013 -1.88711 D87 2.61508 0.00084 0.00000 0.02921 0.02920 2.64428 D88 1.72035 -0.00011 0.00000 0.02989 0.02940 1.74975 D89 0.74625 0.00047 0.00000 0.05089 0.05057 0.79683 D90 -0.10318 0.00020 0.00000 0.05053 0.05077 -0.05241 D91 -0.15938 0.00076 0.00000 0.07151 0.07070 -0.08868 D92 -1.89023 0.00065 0.00000 0.05013 0.04977 -1.84047 D93 1.68459 -0.00092 0.00000 0.04516 0.04549 1.73008 D94 0.71050 -0.00034 0.00000 0.06617 0.06666 0.77716 D95 -0.13893 -0.00061 0.00000 0.06581 0.06686 -0.07208 D96 -0.19513 -0.00005 0.00000 0.08679 0.08679 -0.10835 D97 -1.92599 -0.00016 0.00000 0.06540 0.06585 -1.86013 D98 -2.69028 -0.00078 0.00000 0.04246 0.04211 -2.64817 D99 2.61881 -0.00020 0.00000 0.06346 0.06328 2.68209 D100 1.76937 -0.00047 0.00000 0.06311 0.06348 1.83285 D101 1.71318 0.00009 0.00000 0.08409 0.08341 1.79659 D102 -0.01768 -0.00002 0.00000 0.06270 0.06248 0.04480 Item Value Threshold Converged? Maximum Force 0.005858 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.156762 0.001800 NO RMS Displacement 0.042092 0.001200 NO Predicted change in Energy=-1.026628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995743 -0.531452 2.729140 2 6 0 2.115105 1.697097 3.223549 3 8 0 1.631835 0.748749 2.317658 4 8 0 1.871782 2.866396 3.099100 5 8 0 1.624504 -1.512502 2.168001 6 6 0 4.726771 1.541606 2.028574 7 6 0 4.625586 0.033436 1.646035 8 1 0 3.834960 2.077145 1.745126 9 1 0 5.545151 2.001541 1.484870 10 1 0 3.743173 -0.184029 1.063622 11 1 0 5.476722 -0.205390 1.017689 12 6 0 5.555501 -0.554913 3.891337 13 1 0 5.897417 -1.308134 4.574994 14 6 0 5.699625 0.793503 4.222159 15 1 0 6.164140 1.058132 5.152514 16 6 0 4.728844 -0.894003 2.851823 17 1 0 4.482503 -1.925836 2.674370 18 6 0 5.011470 1.737042 3.506135 19 1 0 4.978024 2.750376 3.860390 20 6 0 2.896165 -0.368295 3.899861 21 1 0 2.997216 -1.178672 4.582409 22 6 0 2.932007 0.970158 4.218274 23 1 0 3.103145 1.387035 5.182329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.285852 0.000000 3 O 1.393076 1.397696 0.000000 4 O 3.420177 1.200814 2.269946 0.000000 5 O 1.189603 3.414147 2.266210 4.483619 0.000000 6 C 3.499554 2.876272 3.207930 3.324463 4.355580 7 C 2.899705 3.399829 3.150443 4.209572 3.415973 8 H 3.340027 2.299581 2.635562 2.512017 4.236804 9 H 4.534596 3.857578 4.192501 4.104553 5.309110 10 H 2.438886 3.294621 2.626866 4.117082 2.733725 11 H 3.892634 4.448118 4.169347 5.173368 4.227452 12 C 3.744747 4.165790 4.423929 5.089477 4.397681 13 H 4.385598 5.016343 5.246095 5.984204 4.908479 14 C 4.207536 3.829163 4.491775 4.495612 5.113105 15 H 5.076915 4.530327 5.354803 5.090252 6.010306 16 C 2.759771 3.699136 3.546185 4.729117 3.238376 17 H 2.851541 4.362547 3.925169 5.473732 2.931794 18 C 3.852843 2.910392 3.716333 3.361363 4.880746 19 H 4.576475 3.116291 4.193270 3.200275 5.681761 20 C 1.485924 2.309393 2.312938 3.486230 2.434270 21 H 2.203736 3.300707 3.272356 4.453019 2.797347 22 C 2.312779 1.478258 2.313398 2.443838 3.475167 23 H 3.305309 2.215666 3.283062 2.836302 4.436199 6 7 8 9 10 6 C 0.000000 7 C 1.559215 0.000000 8 H 1.078179 2.193548 0.000000 9 H 1.084850 2.178305 1.731532 0.000000 10 H 2.208260 1.079421 2.363426 2.863790 0.000000 11 H 2.153210 1.084569 2.904224 2.256875 1.734290 12 C 2.924392 2.500455 3.807126 3.510932 3.379061 13 H 3.996959 3.463548 4.870522 4.541685 4.270142 14 C 2.513547 2.892694 3.355652 2.995992 3.841827 15 H 3.472576 3.963905 4.251324 3.837288 4.911526 16 C 2.570979 1.524706 3.294165 3.304405 2.161775 17 H 3.535516 2.217361 4.160127 4.238917 2.484956 18 C 1.517378 2.551695 2.144993 2.107199 3.356332 19 H 2.209028 3.522690 2.496833 2.554502 4.237630 20 C 3.240456 2.869149 3.391812 4.297142 2.965742 21 H 4.112584 3.569746 4.399128 5.118640 3.731974 22 C 2.888341 3.219017 2.856081 3.919664 3.455715 23 H 3.550524 4.081106 3.581363 4.473501 4.454393 11 12 13 14 15 11 H 0.000000 12 C 2.895898 0.000000 13 H 3.747992 1.073143 0.000000 14 C 3.363942 1.395866 2.140208 0.000000 15 H 4.377878 2.136101 2.450283 1.073016 0.000000 16 C 2.097036 1.370742 2.122825 2.380739 3.341271 17 H 2.587083 2.124090 2.448654 3.357356 4.227667 18 C 3.190903 2.386924 3.346708 1.369859 2.121351 19 H 4.131126 3.355498 4.222255 2.116822 2.437241 20 C 3.872045 2.665889 3.216615 3.051727 3.779351 21 H 4.449995 2.722402 2.903098 3.364858 3.918892 22 C 4.254555 3.052122 3.756530 2.773253 3.365595 23 H 5.051130 3.384061 3.929471 2.831239 3.078759 16 17 18 19 20 16 C 0.000000 17 H 1.075570 0.000000 18 C 2.725876 3.793192 0.000000 19 H 3.789564 4.849653 1.073993 0.000000 20 C 2.175653 2.538549 3.010312 3.749907 0.000000 21 H 2.464650 2.530799 3.703643 4.458960 1.064328 22 C 2.927611 3.629664 2.327965 2.735588 1.376273 23 H 3.643801 4.378081 2.563949 2.668594 2.183746 21 22 23 21 H 0.000000 22 C 2.180440 0.000000 23 H 2.637038 1.064178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480120 1.101438 -0.184280 2 6 0 -1.381055 -1.181395 -0.247385 3 8 0 -1.980487 -0.077067 0.364738 4 8 0 -1.702572 -2.304812 0.029227 5 8 0 -1.901971 2.173610 0.111763 6 6 0 0.957395 -0.851259 1.394445 7 6 0 0.861156 0.702664 1.479359 8 1 0 0.001845 -1.312785 1.585207 9 1 0 1.631965 -1.217217 2.161211 10 1 0 -0.104425 1.035681 1.828504 11 1 0 1.586951 1.038640 2.211911 12 6 0 2.232996 0.859276 -0.605300 13 1 0 2.737348 1.470534 -1.328922 14 6 0 2.369485 -0.528831 -0.659810 15 1 0 2.989818 -0.965045 -1.418932 16 6 0 1.240548 1.394040 0.174448 17 1 0 1.017272 2.444569 0.116243 18 6 0 1.509937 -1.316071 0.059872 19 1 0 1.493831 -2.376259 -0.111018 20 6 0 -0.381306 0.714712 -1.106788 21 1 0 -0.110354 1.386036 -1.886983 22 6 0 -0.352824 -0.659697 -1.172489 23 1 0 -0.021278 -1.247263 -1.995482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054768 0.9057103 0.6878823 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1888186087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602215076 A.U. after 15 cycles Convg = 0.4039D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307251 0.001729480 0.000192378 2 6 -0.004693667 0.016319466 0.000275570 3 8 0.002023595 -0.000965849 0.001422940 4 8 0.002522581 -0.015873637 0.002840585 5 8 -0.001067617 -0.002156373 -0.001232630 6 6 -0.004089198 -0.001422936 0.001820460 7 6 0.005239168 -0.001177313 0.000107340 8 1 0.002750868 0.001815602 -0.002136947 9 1 0.000584952 -0.001851435 -0.000038659 10 1 0.000241000 0.001915247 0.000026407 11 1 -0.000488749 -0.001577035 -0.000512637 12 6 0.002652303 0.001729295 0.000315839 13 1 0.000485603 0.000138318 -0.000141207 14 6 0.000549634 -0.000704676 -0.000287294 15 1 -0.000343244 0.000438719 0.000062726 16 6 -0.003915786 -0.000753063 -0.002161403 17 1 0.001422127 0.000903790 -0.000759569 18 6 -0.002333947 -0.001079943 0.001135583 19 1 -0.001171414 -0.000079853 0.000128712 20 6 -0.002779340 0.000377486 0.000954817 21 1 0.000010141 0.000342038 0.000295659 22 6 0.001170344 0.001274620 -0.000949225 23 1 0.000923396 0.000658054 -0.001359446 ------------------------------------------------------------------- Cartesian Forces: Max 0.016319466 RMS 0.003207868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014304997 RMS 0.001427574 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05072 -0.00099 0.00122 0.00367 0.00646 Eigenvalues --- 0.00807 0.00958 0.01236 0.01339 0.01503 Eigenvalues --- 0.01724 0.01805 0.02076 0.02251 0.02652 Eigenvalues --- 0.02765 0.03225 0.03429 0.03610 0.03952 Eigenvalues --- 0.04642 0.05060 0.05297 0.06042 0.06332 Eigenvalues --- 0.06809 0.07125 0.08134 0.08425 0.09314 Eigenvalues --- 0.11895 0.14047 0.14247 0.14405 0.16768 Eigenvalues --- 0.17657 0.19134 0.20251 0.20559 0.22118 Eigenvalues --- 0.23135 0.24715 0.25616 0.29118 0.29918 Eigenvalues --- 0.30663 0.31414 0.32667 0.33467 0.39631 Eigenvalues --- 0.40142 0.40237 0.40325 0.40812 0.42755 Eigenvalues --- 0.43534 0.46365 0.52003 0.56782 0.59036 Eigenvalues --- 0.66088 0.80344 1.53549 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 0.42254 0.41270 0.28717 0.27443 0.24634 R27 D57 D69 D87 D99 1 0.22838 -0.13941 0.13497 0.11850 -0.11470 RFO step: Lambda0=6.176298785D-05 Lambda=-2.31784858D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.03930347 RMS(Int)= 0.00130588 Iteration 2 RMS(Cart)= 0.00108127 RMS(Int)= 0.00060461 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00060461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00095 0.00000 -0.00520 -0.00452 2.62801 R2 2.24802 0.00269 0.00000 0.00564 0.00564 2.25367 R3 2.80799 0.00018 0.00000 -0.00510 -0.00497 2.80302 R4 2.64126 -0.00037 0.00000 0.00063 0.00089 2.64215 R5 2.26921 -0.01430 0.00000 -0.01581 -0.01458 2.25463 R6 4.34558 0.00106 0.00000 0.06025 0.06116 4.40674 R7 2.79350 -0.00065 0.00000 0.00204 0.00186 2.79536 R8 4.74702 -0.00067 0.00000 0.19230 0.19226 4.93929 R9 2.03746 -0.00071 0.00000 -0.00072 -0.00007 2.03740 R10 2.05007 -0.00032 0.00000 -0.00040 -0.00040 2.04967 R11 2.86743 0.00025 0.00000 0.00370 0.00477 2.87220 R12 2.03981 -0.00060 0.00000 -0.00004 -0.00004 2.03977 R13 2.04954 0.00026 0.00000 0.00030 0.00030 2.04984 R14 2.88128 -0.00055 0.00000 -0.00947 -0.00947 2.87181 R15 5.39721 -0.00123 0.00000 0.05312 0.05155 5.44877 R16 2.02795 -0.00003 0.00000 0.00003 0.00003 2.02798 R17 2.63780 -0.00116 0.00000 0.00306 0.00332 2.64113 R18 2.59033 0.00148 0.00000 0.00312 0.00305 2.59338 R19 2.02771 0.00001 0.00000 0.00013 0.00013 2.02784 R20 2.58866 0.00006 0.00000 -0.00113 -0.00080 2.58785 R21 2.03253 -0.00123 0.00000 -0.00249 -0.00201 2.03052 R22 4.11139 0.00314 0.00000 0.07937 0.07899 4.19038 R23 4.65751 0.00088 0.00000 0.02434 0.02423 4.68174 R24 4.79716 0.00052 0.00000 0.08149 0.08160 4.87877 R25 2.02955 0.00079 0.00000 0.00187 0.00256 2.03211 R26 4.39922 -0.00104 0.00000 -0.04243 -0.04335 4.35586 R27 4.84516 -0.00084 0.00000 -0.03128 -0.03124 4.81392 R28 5.16951 -0.00109 0.00000 -0.06851 -0.06902 5.10049 R29 2.01129 -0.00113 0.00000 -0.00110 -0.00064 2.01064 R30 2.60078 0.00040 0.00000 -0.00823 -0.00906 2.59172 R31 2.01101 -0.00049 0.00000 0.00014 0.00049 2.01149 A1 2.13769 0.00023 0.00000 -0.00074 -0.00062 2.13707 A2 1.86514 -0.00073 0.00000 -0.00253 -0.00280 1.86234 A3 2.28009 0.00051 0.00000 0.00318 0.00331 2.28340 A4 2.12171 0.00123 0.00000 0.01097 0.01261 2.13432 A5 1.52482 -0.00165 0.00000 -0.08965 -0.08940 1.43542 A6 1.86873 -0.00114 0.00000 -0.00952 -0.01034 1.85839 A7 2.29236 -0.00009 0.00000 -0.00148 -0.00231 2.29005 A8 1.91959 0.00151 0.00000 0.00595 0.00594 1.92553 A9 1.85629 0.00020 0.00000 0.00175 0.00256 1.85885 A10 1.92540 0.00034 0.00000 0.00097 0.00116 1.92656 A11 1.86699 -0.00035 0.00000 -0.00819 -0.00887 1.85812 A12 1.85937 -0.00048 0.00000 -0.00359 -0.00360 1.85576 A13 1.93855 0.00274 0.00000 0.00903 0.00902 1.94757 A14 1.84531 -0.00148 0.00000 0.00134 0.00133 1.84664 A15 1.94713 -0.00006 0.00000 -0.01187 -0.01319 1.93394 A16 2.29266 -0.00267 0.00000 -0.05625 -0.05652 2.23615 A17 0.93722 -0.00280 0.00000 -0.02417 -0.02365 0.91357 A18 1.41146 -0.00023 0.00000 -0.01258 -0.01235 1.39911 A19 2.08764 -0.00005 0.00000 -0.00529 -0.00546 2.08218 A20 2.09629 0.00112 0.00000 0.00082 0.00089 2.09717 A21 2.07256 -0.00110 0.00000 0.00379 0.00378 2.07634 A22 2.08108 0.00059 0.00000 0.00372 0.00342 2.08450 A23 2.08245 0.00035 0.00000 -0.00169 -0.00133 2.08112 A24 2.09533 -0.00098 0.00000 -0.00298 -0.00318 2.09214 A25 2.08300 -0.00286 0.00000 -0.00620 -0.00624 2.07677 A26 2.02367 0.00010 0.00000 0.00401 0.00457 2.02824 A27 1.74866 0.00352 0.00000 -0.00648 -0.00635 1.74231 A28 2.18703 0.00339 0.00000 -0.01270 -0.01316 2.17388 A29 2.09504 0.00186 0.00000 0.00127 0.00081 2.09585 A30 1.65381 -0.00033 0.00000 0.00234 0.00199 1.65580 A31 1.49050 -0.00023 0.00000 0.02433 0.02439 1.51489 A32 1.41429 -0.00009 0.00000 -0.01007 -0.00997 1.40431 A33 2.11125 -0.00007 0.00000 -0.00889 -0.00873 2.10252 A34 2.02292 0.00028 0.00000 -0.00087 -0.00024 2.02268 A35 1.65876 -0.00044 0.00000 0.02526 0.02513 1.68389 A36 2.07073 -0.00044 0.00000 0.03435 0.03372 2.10445 A37 2.08646 -0.00027 0.00000 0.00577 0.00505 2.09152 A38 1.63277 0.00090 0.00000 0.00275 0.00263 1.63540 A39 1.50891 0.00073 0.00000 -0.01725 -0.01725 1.49166 A40 1.46056 -0.00025 0.00000 -0.00363 -0.00346 1.45709 A41 1.67537 0.00090 0.00000 0.00109 0.00137 1.67674 A42 1.50169 0.00031 0.00000 0.02630 0.02679 1.52848 A43 2.07053 0.00017 0.00000 0.00966 0.00958 2.08011 A44 1.88057 -0.00033 0.00000 0.00236 0.00186 1.88244 A45 1.90128 0.00008 0.00000 -0.00195 -0.00248 1.89880 A46 1.35216 0.00002 0.00000 -0.03674 -0.03664 1.31552 A47 2.33520 -0.00022 0.00000 -0.00964 -0.01089 2.32432 A48 2.20140 0.00015 0.00000 0.00434 0.00448 2.20588 A49 1.69691 0.00045 0.00000 -0.01980 -0.02040 1.67652 A50 1.57606 -0.00017 0.00000 -0.04150 -0.04221 1.53385 A51 1.88406 0.00069 0.00000 0.00431 0.00487 1.88893 A52 2.10113 -0.00128 0.00000 -0.00476 -0.00557 2.09557 A53 0.82987 0.00025 0.00000 -0.00459 -0.00417 0.82569 A54 0.92483 0.00042 0.00000 0.00031 0.00103 0.92586 A55 1.75670 -0.00123 0.00000 -0.03906 -0.03916 1.71753 A56 2.19171 0.00053 0.00000 0.03135 0.03082 2.22253 A57 1.84716 -0.00077 0.00000 0.00688 0.00628 1.85344 A58 2.24221 -0.00047 0.00000 0.01617 0.01505 2.25725 A59 1.31120 0.00003 0.00000 0.01407 0.01457 1.32577 A60 2.20775 0.00059 0.00000 0.00327 0.00372 2.21147 D1 3.05276 -0.00030 0.00000 0.00124 0.00176 3.05452 D2 -0.11115 -0.00010 0.00000 -0.00247 -0.00237 -0.11352 D3 -1.85792 -0.00053 0.00000 -0.02451 -0.02379 -1.88170 D4 -2.25647 0.00003 0.00000 -0.02587 -0.02484 -2.28132 D5 2.74545 -0.00014 0.00000 0.00362 0.00411 2.74956 D6 0.09856 -0.00017 0.00000 -0.02561 -0.02547 0.07308 D7 1.25887 -0.00031 0.00000 -0.02872 -0.02848 1.23039 D8 0.86031 0.00025 0.00000 -0.03008 -0.02953 0.83078 D9 -0.42095 0.00008 0.00000 -0.00059 -0.00058 -0.42153 D10 -3.06784 0.00005 0.00000 -0.02982 -0.03016 -3.09801 D11 -3.08588 0.00016 0.00000 0.02605 0.02533 -3.06056 D12 1.74435 -0.00108 0.00000 0.00027 0.00006 1.74441 D13 0.08222 0.00022 0.00000 0.02725 0.02673 0.10895 D14 -1.71799 -0.00054 0.00000 -0.06864 -0.06940 -1.78739 D15 1.88953 -0.00070 0.00000 -0.04238 -0.04257 1.84696 D16 2.26804 -0.00060 0.00000 -0.04233 -0.04269 2.22535 D17 -0.01777 -0.00021 0.00000 -0.04320 -0.04261 -0.06038 D18 -2.74326 -0.00045 0.00000 -0.05039 -0.05045 -2.79371 D19 -1.22198 -0.00065 0.00000 -0.04126 -0.04128 -1.26326 D20 -0.84346 -0.00056 0.00000 -0.04121 -0.04141 -0.88487 D21 -3.12927 -0.00017 0.00000 -0.04208 -0.04133 3.11258 D22 0.42842 -0.00041 0.00000 -0.04927 -0.04917 0.37925 D23 -2.84332 0.00089 0.00000 0.07053 0.07126 -2.77206 D24 -2.41936 -0.00194 0.00000 0.07331 0.07071 -2.34865 D25 -2.76645 -0.00004 0.00000 0.02526 0.02599 -2.74047 D26 -0.82465 0.00077 0.00000 0.06232 0.06279 -0.76186 D27 -0.40069 -0.00206 0.00000 0.06510 0.06224 -0.33845 D28 -0.74778 -0.00017 0.00000 0.01706 0.01752 -0.73027 D29 2.67015 0.00095 0.00000 0.01925 0.01789 2.68804 D30 -0.84581 0.00072 0.00000 0.00914 0.00809 -0.83772 D31 0.97359 0.00017 0.00000 0.00192 0.00097 0.97456 D32 0.85124 0.00033 0.00000 0.02320 0.02258 0.87383 D33 -1.60109 0.00116 0.00000 0.01728 0.01661 -1.58448 D34 1.16614 0.00094 0.00000 0.00717 0.00681 1.17294 D35 2.98554 0.00039 0.00000 -0.00005 -0.00031 2.98523 D36 2.86319 0.00055 0.00000 0.02123 0.02130 2.88449 D37 -2.83651 0.00004 0.00000 -0.00478 -0.00459 -2.84110 D38 0.72718 0.00176 0.00000 -0.00294 -0.00278 0.72439 D39 -1.06667 0.00095 0.00000 -0.00780 -0.00790 -1.07457 D40 -0.97622 -0.00018 0.00000 0.01505 0.01483 -0.96140 D41 1.43655 0.00008 0.00000 -0.00574 -0.00556 1.43099 D42 -1.28296 0.00181 0.00000 -0.00390 -0.00375 -1.28670 D43 -3.07680 0.00099 0.00000 -0.00876 -0.00887 -3.08567 D44 -2.98636 -0.00014 0.00000 0.01409 0.01386 -2.97250 D45 -2.22080 -0.00017 0.00000 0.06438 0.06396 -2.15684 D46 -1.71767 0.00001 0.00000 0.07370 0.07326 -1.64442 D47 2.28590 -0.00023 0.00000 0.02010 0.01983 2.30573 D48 -1.35360 -0.00034 0.00000 0.00856 0.00779 -1.34580 D49 0.59843 0.00010 0.00000 -0.00246 -0.00290 0.59554 D50 1.10156 0.00028 0.00000 0.00686 0.00641 1.10796 D51 -1.17805 0.00004 0.00000 -0.04674 -0.04702 -1.22507 D52 1.46563 -0.00006 0.00000 -0.05828 -0.05906 1.40657 D53 0.01467 0.00091 0.00000 0.00330 0.00336 0.01804 D54 -2.89198 0.00125 0.00000 0.00823 0.00896 -2.88302 D55 2.91043 0.00093 0.00000 0.00035 -0.00005 2.91038 D56 0.00378 0.00128 0.00000 0.00527 0.00555 0.00933 D57 -2.78442 0.00284 0.00000 0.01294 0.01293 -2.77150 D58 -0.08236 0.00056 0.00000 0.01159 0.01187 -0.07049 D59 1.67481 -0.00042 0.00000 0.02055 0.02059 1.69539 D60 1.25927 -0.00009 0.00000 0.01437 0.01487 1.27415 D61 0.60425 0.00299 0.00000 0.01679 0.01728 0.62153 D62 -2.97688 0.00070 0.00000 0.01544 0.01622 -2.96065 D63 -1.21970 -0.00028 0.00000 0.02440 0.02494 -1.19477 D64 -1.63524 0.00005 0.00000 0.01822 0.01923 -1.61602 D65 -0.57730 0.00042 0.00000 -0.01060 -0.01097 -0.58827 D66 2.95205 0.00054 0.00000 0.00142 0.00048 2.95253 D67 1.13384 0.00044 0.00000 0.01947 0.01876 1.15261 D68 1.54379 0.00036 0.00000 0.01661 0.01556 1.55935 D69 2.80118 0.00055 0.00000 -0.00655 -0.00625 2.79493 D70 0.04734 0.00067 0.00000 0.00547 0.00520 0.05254 D71 -1.77086 0.00057 0.00000 0.02352 0.02348 -1.74738 D72 -1.36092 0.00049 0.00000 0.02066 0.02028 -1.34063 D73 0.89040 0.00230 0.00000 -0.05211 -0.05281 0.83759 D74 -1.04873 0.00227 0.00000 -0.05464 -0.05478 -1.10352 D75 3.00178 -0.00003 0.00000 -0.05925 -0.06005 2.94173 D76 1.06265 -0.00006 0.00000 -0.06178 -0.06202 1.00062 D77 -0.77408 -0.00149 0.00000 -0.05879 -0.05886 -0.83294 D78 -0.40798 0.00016 0.00000 0.00218 0.00236 -0.40562 D79 1.16375 -0.00078 0.00000 -0.05948 -0.05938 1.10437 D80 -2.89523 -0.00148 0.00000 -0.05338 -0.05384 -2.94906 D81 -2.52913 0.00016 0.00000 0.00759 0.00739 -2.52174 D82 -0.95740 -0.00077 0.00000 -0.05408 -0.05435 -1.01175 D83 -0.04869 0.00021 0.00000 0.04151 0.04125 -0.00744 D84 -1.00161 -0.00024 0.00000 0.04617 0.04594 -0.95567 D85 -1.85085 -0.00024 0.00000 0.05923 0.05968 -1.79117 D86 -1.88711 0.00008 0.00000 0.08640 0.08750 -1.79961 D87 2.64428 -0.00010 0.00000 0.04684 0.04695 2.69123 D88 1.74975 0.00113 0.00000 0.04296 0.04259 1.79234 D89 0.79683 0.00068 0.00000 0.04762 0.04727 0.84410 D90 -0.05241 0.00068 0.00000 0.06068 0.06101 0.00860 D91 -0.08868 0.00100 0.00000 0.08785 0.08884 0.00016 D92 -1.84047 0.00082 0.00000 0.04829 0.04828 -1.79218 D93 1.73008 0.00020 0.00000 0.07789 0.07697 1.80705 D94 0.77716 -0.00025 0.00000 0.08254 0.08166 0.85881 D95 -0.07208 -0.00024 0.00000 0.09560 0.09539 0.02332 D96 -0.10835 0.00007 0.00000 0.12277 0.12322 0.01487 D97 -1.86013 -0.00011 0.00000 0.08321 0.08266 -1.77747 D98 -2.64817 0.00019 0.00000 0.00761 0.00716 -2.64101 D99 2.68209 -0.00026 0.00000 0.01226 0.01185 2.69394 D100 1.83285 -0.00026 0.00000 0.02532 0.02559 1.85845 D101 1.79659 0.00006 0.00000 0.05249 0.05342 1.85000 D102 0.04480 -0.00012 0.00000 0.01293 0.01286 0.05766 Item Value Threshold Converged? Maximum Force 0.014305 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.231450 0.001800 NO RMS Displacement 0.039691 0.001200 NO Predicted change in Energy=-1.265003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997520 -0.477805 2.700200 2 6 0 2.112670 1.732706 3.283292 3 8 0 1.649248 0.817582 2.333208 4 8 0 1.861866 2.897510 3.221578 5 8 0 1.635166 -1.435371 2.088616 6 6 0 4.704486 1.509317 2.010852 7 6 0 4.653556 -0.014618 1.637799 8 1 0 3.808127 2.027145 1.709539 9 1 0 5.524610 1.976391 1.476364 10 1 0 3.783038 -0.246219 1.043098 11 1 0 5.514979 -0.252561 1.023007 12 6 0 5.571386 -0.543451 3.894417 13 1 0 5.927778 -1.278174 4.590721 14 6 0 5.685822 0.812651 4.212606 15 1 0 6.142960 1.099951 5.139965 16 6 0 4.753641 -0.916031 2.857191 17 1 0 4.520344 -1.953218 2.701058 18 6 0 4.972392 1.731720 3.490334 19 1 0 4.913325 2.750196 3.830314 20 6 0 2.872416 -0.362526 3.892434 21 1 0 2.965877 -1.194014 4.549671 22 6 0 2.933944 0.962125 4.242387 23 1 0 3.132237 1.355686 5.211312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289021 0.000000 3 O 1.390685 1.398167 0.000000 4 O 3.418039 1.193096 2.271675 0.000000 5 O 1.192589 3.419353 2.266235 4.484290 0.000000 6 C 3.428049 2.895948 3.149109 3.387245 4.254169 7 C 2.897890 3.495266 3.194059 4.333864 3.366371 8 H 3.245687 2.331945 2.552012 2.613758 4.105420 9 H 4.467798 3.868553 4.134665 4.160520 5.209870 10 H 2.446977 3.424141 2.710925 4.280153 2.668435 11 H 3.903362 4.541572 4.219682 5.301123 4.193747 12 C 3.768685 4.185341 4.435420 5.104260 4.421568 13 H 4.434140 5.032874 5.272037 5.986863 4.971093 14 C 4.190015 3.804936 4.452650 4.466701 5.096347 15 H 5.062257 4.482282 5.305758 5.023863 6.004898 16 C 2.795155 3.764584 3.594054 4.799816 3.253507 17 H 2.922582 4.440938 4.006974 5.555899 2.994579 18 C 3.788955 2.867207 3.635640 3.332667 4.809611 19 H 4.494338 3.029552 4.078054 3.115071 5.594534 20 C 1.483292 2.310469 2.306508 3.478375 2.436297 21 H 2.207083 3.301117 3.269976 4.441086 2.808173 22 C 2.308383 1.479239 2.305710 2.436620 3.474701 23 H 3.309828 2.213351 3.282117 2.819593 4.447747 6 7 8 9 10 6 C 0.000000 7 C 1.569757 0.000000 8 H 1.078144 2.211039 0.000000 9 H 1.084638 2.179200 1.732992 0.000000 10 H 2.206245 1.079402 2.369168 2.856709 0.000000 11 H 2.176454 1.084729 2.929459 2.274611 1.732069 12 C 2.917737 2.492870 3.806671 3.492674 3.378840 13 H 3.990272 3.455426 4.870243 4.522605 4.272057 14 C 2.509200 2.894750 3.356498 2.977801 3.845461 15 H 3.468161 3.965571 4.251936 3.817391 4.915865 16 C 2.569244 1.519697 3.297482 3.296541 2.163713 17 H 3.535455 2.215048 4.163370 4.236774 2.491244 18 C 1.519903 2.565782 2.148027 2.102589 3.363892 19 H 2.212202 3.538191 2.498390 2.552160 4.245542 20 C 3.225000 2.894283 3.369141 4.282763 2.993572 21 H 4.095896 3.566264 4.376255 5.103313 3.723187 22 C 2.900687 3.270316 2.883363 3.923158 3.523706 23 H 3.569105 4.118512 3.629063 4.478678 4.512610 11 12 13 14 15 11 H 0.000000 12 C 2.886658 0.000000 13 H 3.735086 1.073160 0.000000 14 C 3.367106 1.397624 2.138472 0.000000 15 H 4.378697 2.139826 2.450194 1.073085 0.000000 16 C 2.093814 1.372356 2.124823 2.386305 3.347453 17 H 2.587931 2.125144 2.450996 3.360528 4.231193 18 C 3.212394 2.387149 3.344110 1.369433 2.119114 19 H 4.154456 3.359355 4.223162 2.120608 2.439364 20 C 3.902415 2.705028 3.265157 3.065747 3.793630 21 H 4.452147 2.764284 2.963381 3.396825 3.962901 22 C 4.301350 3.056787 3.755439 2.756095 3.335030 23 H 5.079942 3.360116 3.890681 2.795192 3.022407 16 17 18 19 20 16 C 0.000000 17 H 1.074506 0.000000 18 C 2.731173 3.795533 0.000000 19 H 3.796536 4.853015 1.075346 0.000000 20 C 2.217454 2.581733 2.992900 3.722661 0.000000 21 H 2.477471 2.531823 3.702461 4.457222 1.063987 22 C 2.959313 3.659452 2.305023 2.699065 1.371479 23 H 3.651237 4.379162 2.547418 2.650300 2.181559 21 22 23 21 H 0.000000 22 C 2.178160 0.000000 23 H 2.639397 1.064437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415180 1.152217 -0.204464 2 6 0 -1.451920 -1.136475 -0.217006 3 8 0 -1.965574 0.017722 0.382044 4 8 0 -1.839614 -2.228481 0.067062 5 8 0 -1.766851 2.255194 0.081958 6 6 0 0.890476 -0.773656 1.446743 7 6 0 0.948632 0.794967 1.433380 8 1 0 -0.097069 -1.137362 1.680979 9 1 0 1.548198 -1.144692 2.225314 10 1 0 0.020553 1.226990 1.775631 11 1 0 1.712619 1.121988 2.130530 12 6 0 2.295109 0.674499 -0.661110 13 1 0 2.846790 1.184139 -1.427652 14 6 0 2.308619 -0.722530 -0.622639 15 1 0 2.883165 -1.264523 -1.349036 16 6 0 1.358408 1.350727 0.079610 17 1 0 1.220447 2.406987 -0.061257 18 6 0 1.382250 -1.379618 0.142491 19 1 0 1.267886 -2.444589 0.046963 20 6 0 -0.366783 0.681420 -1.142211 21 1 0 -0.068187 1.311967 -1.945529 22 6 0 -0.396023 -0.689715 -1.151691 23 1 0 -0.079624 -1.327405 -1.943063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010936 0.9059606 0.6884074 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8194886108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603004588 A.U. after 16 cycles Convg = 0.5793D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184650 -0.002556572 -0.001596670 2 6 0.000765895 0.002383007 0.001261265 3 8 -0.001498865 0.002080970 -0.000771752 4 8 -0.000558752 -0.004030917 -0.000072127 5 8 0.000178248 0.001974099 0.001467418 6 6 -0.000504197 -0.003963395 0.001587545 7 6 0.000121751 0.004991090 0.000708072 8 1 0.001654760 -0.000324051 -0.002906828 9 1 0.000183618 -0.001060900 -0.000318734 10 1 -0.000093131 0.000098032 0.000443043 11 1 0.000197670 0.000947005 0.000040173 12 6 -0.000707339 -0.000042153 -0.000635671 13 1 0.000103319 -0.000126570 -0.000115730 14 6 0.000033265 0.000481258 -0.000724916 15 1 -0.000207284 -0.000256829 0.000202763 16 6 0.000851496 0.000253889 0.001008620 17 1 0.000851357 0.000330213 -0.000562845 18 6 0.000006257 -0.000906307 -0.000199347 19 1 -0.000818567 -0.001023696 -0.000191201 20 6 -0.002061422 -0.002030632 0.001260279 21 1 0.000557100 0.000225998 0.000010891 22 6 0.001066898 0.002720057 0.001210376 23 1 0.000062573 -0.000163598 -0.001104624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004991090 RMS 0.001390524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004197939 RMS 0.001247105 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05079 0.00059 0.00116 0.00291 0.00655 Eigenvalues --- 0.00802 0.00957 0.01242 0.01339 0.01503 Eigenvalues --- 0.01724 0.01807 0.02080 0.02253 0.02650 Eigenvalues --- 0.02762 0.03229 0.03427 0.03603 0.03956 Eigenvalues --- 0.04633 0.05055 0.05302 0.06060 0.06342 Eigenvalues --- 0.06814 0.07112 0.08159 0.08420 0.09308 Eigenvalues --- 0.11917 0.13987 0.14227 0.14353 0.16781 Eigenvalues --- 0.17648 0.19072 0.20265 0.20542 0.22118 Eigenvalues --- 0.23084 0.24743 0.25492 0.29081 0.29932 Eigenvalues --- 0.30661 0.31409 0.32706 0.33471 0.39632 Eigenvalues --- 0.40145 0.40237 0.40324 0.40812 0.42771 Eigenvalues --- 0.43488 0.46391 0.52044 0.56808 0.59110 Eigenvalues --- 0.66117 0.80708 1.54224 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 0.42279 0.41294 0.28579 0.27545 0.24751 R27 D57 D69 D87 D99 1 0.22762 -0.13985 0.13422 0.11889 -0.11400 RFO step: Lambda0=6.581601313D-06 Lambda=-1.27103211D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.01906651 RMS(Int)= 0.00040896 Iteration 2 RMS(Cart)= 0.00036303 RMS(Int)= 0.00025847 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62801 -0.00058 0.00000 0.00933 0.00941 2.63742 R2 2.25367 -0.00239 0.00000 -0.00552 -0.00552 2.24815 R3 2.80302 0.00083 0.00000 0.00273 0.00278 2.80580 R4 2.64215 -0.00136 0.00000 -0.00288 -0.00289 2.63926 R5 2.25463 -0.00405 0.00000 -0.00026 -0.00093 2.25369 R6 4.40674 0.00047 0.00000 0.13368 0.13406 4.54080 R7 2.79536 0.00012 0.00000 0.00115 0.00068 2.79603 R8 4.93929 0.00159 0.00000 0.12619 0.12650 5.06578 R9 2.03740 0.00146 0.00000 0.00424 0.00493 2.04232 R10 2.04967 -0.00016 0.00000 0.00040 0.00040 2.05007 R11 2.87220 0.00115 0.00000 -0.00166 -0.00130 2.87090 R12 2.03977 -0.00019 0.00000 0.00023 0.00023 2.04000 R13 2.04984 -0.00007 0.00000 -0.00007 -0.00007 2.04977 R14 2.87181 0.00261 0.00000 0.00277 0.00277 2.87458 R15 5.44877 -0.00087 0.00000 0.14202 0.14174 5.59051 R16 2.02798 0.00005 0.00000 -0.00001 -0.00001 2.02797 R17 2.64113 -0.00325 0.00000 0.00316 0.00312 2.64425 R18 2.59338 -0.00294 0.00000 -0.00730 -0.00738 2.58600 R19 2.02784 0.00002 0.00000 0.00010 0.00010 2.02794 R20 2.58785 -0.00172 0.00000 0.00072 0.00077 2.58862 R21 2.03052 0.00116 0.00000 -0.00042 -0.00044 2.03008 R22 4.19038 -0.00026 0.00000 0.04974 0.04969 4.24007 R23 4.68174 0.00092 0.00000 0.01504 0.01500 4.69674 R24 4.87877 -0.00100 0.00000 0.06669 0.06673 4.94550 R25 2.03211 -0.00002 0.00000 -0.00130 -0.00131 2.03080 R26 4.35586 -0.00018 0.00000 -0.04359 -0.04383 4.31204 R27 4.81392 -0.00036 0.00000 -0.03445 -0.03451 4.77942 R28 5.10049 -0.00134 0.00000 -0.07874 -0.07878 5.02171 R29 2.01064 -0.00016 0.00000 0.00083 0.00090 2.01154 R30 2.59172 -0.00019 0.00000 -0.00002 -0.00002 2.59169 R31 2.01149 -0.00092 0.00000 -0.00375 -0.00366 2.00784 A1 2.13707 -0.00048 0.00000 -0.00130 -0.00130 2.13577 A2 1.86234 0.00052 0.00000 -0.00195 -0.00200 1.86034 A3 2.28340 -0.00005 0.00000 0.00353 0.00353 2.28693 A4 2.13432 -0.00202 0.00000 -0.00454 -0.00481 2.12951 A5 1.43542 -0.00167 0.00000 -0.00819 -0.00777 1.42765 A6 1.85839 0.00142 0.00000 0.00376 0.00391 1.86230 A7 2.29005 0.00059 0.00000 0.00106 0.00114 2.29119 A8 1.92553 -0.00076 0.00000 -0.00213 -0.00225 1.92328 A9 1.85885 -0.00039 0.00000 -0.00349 -0.00371 1.85514 A10 1.92656 -0.00037 0.00000 0.02165 0.02257 1.94913 A11 1.85812 0.00027 0.00000 -0.00940 -0.00953 1.84858 A12 1.85576 0.00007 0.00000 0.00049 0.00048 1.85624 A13 1.94757 -0.00046 0.00000 -0.00668 -0.00668 1.94089 A14 1.84664 0.00118 0.00000 -0.00003 -0.00004 1.84660 A15 1.93394 0.00010 0.00000 -0.06551 -0.06540 1.86854 A16 2.23615 -0.00064 0.00000 -0.07250 -0.07230 2.16385 A17 0.91357 -0.00064 0.00000 -0.02533 -0.02481 0.88875 A18 1.39911 -0.00009 0.00000 -0.05009 -0.05028 1.34883 A19 2.08218 0.00184 0.00000 0.00383 0.00380 2.08598 A20 2.09717 0.00093 0.00000 -0.00123 -0.00119 2.09599 A21 2.07634 -0.00255 0.00000 -0.00274 -0.00275 2.07359 A22 2.08450 0.00091 0.00000 -0.00224 -0.00230 2.08220 A23 2.08112 -0.00188 0.00000 -0.00359 -0.00348 2.07764 A24 2.09214 0.00122 0.00000 0.00339 0.00327 2.09541 A25 2.07677 -0.00222 0.00000 0.00417 0.00411 2.08087 A26 2.02824 0.00271 0.00000 -0.00585 -0.00572 2.02252 A27 1.74231 -0.00194 0.00000 -0.00998 -0.01001 1.73230 A28 2.17388 -0.00163 0.00000 -0.01156 -0.01166 2.16222 A29 2.09585 -0.00052 0.00000 0.00196 0.00187 2.09772 A30 1.65580 0.00267 0.00000 -0.00300 -0.00297 1.65283 A31 1.51489 0.00170 0.00000 -0.00116 -0.00102 1.51387 A32 1.40431 -0.00009 0.00000 0.01277 0.01273 1.41704 A33 2.10252 -0.00084 0.00000 -0.00534 -0.00528 2.09724 A34 2.02268 0.00103 0.00000 -0.00060 -0.00023 2.02244 A35 1.68389 -0.00055 0.00000 0.03144 0.03127 1.71516 A36 2.10445 -0.00058 0.00000 0.03498 0.03481 2.13926 A37 2.09152 -0.00039 0.00000 0.00270 0.00226 2.09378 A38 1.63540 0.00163 0.00000 -0.00091 -0.00095 1.63445 A39 1.49166 0.00127 0.00000 -0.00658 -0.00662 1.48503 A40 1.45709 -0.00034 0.00000 -0.01896 -0.01887 1.43822 A41 1.67674 0.00114 0.00000 0.00638 0.00635 1.68309 A42 1.52848 0.00027 0.00000 0.01048 0.01049 1.53897 A43 2.08011 -0.00009 0.00000 0.00786 0.00776 2.08787 A44 1.88244 -0.00022 0.00000 0.00185 0.00179 1.88422 A45 1.89880 -0.00250 0.00000 -0.01539 -0.01541 1.88339 A46 1.31552 0.00097 0.00000 -0.01134 -0.01144 1.30407 A47 2.32432 -0.00208 0.00000 -0.02248 -0.02244 2.30187 A48 2.20588 0.00067 0.00000 0.00481 0.00449 2.21037 A49 1.67652 0.00045 0.00000 -0.01228 -0.01246 1.66405 A50 1.53385 0.00009 0.00000 -0.01957 -0.01970 1.51416 A51 1.88893 -0.00086 0.00000 -0.00149 -0.00144 1.88749 A52 2.09557 -0.00020 0.00000 -0.00295 -0.00294 2.09263 A53 0.82569 0.00050 0.00000 -0.01146 -0.01169 0.81400 A54 0.92586 0.00067 0.00000 -0.00661 -0.00665 0.91921 A55 1.71753 -0.00257 0.00000 -0.00276 -0.00245 1.71509 A56 2.22253 0.00101 0.00000 0.00154 0.00124 2.22377 A57 1.85344 -0.00125 0.00000 0.01136 0.01134 1.86478 A58 2.25725 -0.00108 0.00000 0.01941 0.01933 2.27658 A59 1.32577 0.00019 0.00000 0.00221 0.00224 1.32801 A60 2.21147 0.00136 0.00000 0.00239 0.00234 2.21381 D1 3.05452 0.00127 0.00000 -0.00834 -0.00830 3.04622 D2 -0.11352 0.00080 0.00000 0.00151 0.00143 -0.11209 D3 -1.88170 0.00204 0.00000 0.00982 0.00996 -1.87175 D4 -2.28132 0.00192 0.00000 0.01569 0.01574 -2.26558 D5 2.74956 0.00061 0.00000 0.02443 0.02454 2.77409 D6 0.07308 -0.00027 0.00000 -0.00384 -0.00375 0.06933 D7 1.23039 0.00150 0.00000 0.02069 0.02074 1.25113 D8 0.83078 0.00138 0.00000 0.02656 0.02652 0.85730 D9 -0.42153 0.00007 0.00000 0.03530 0.03532 -0.38622 D10 -3.09801 -0.00081 0.00000 0.00703 0.00703 -3.09098 D11 -3.06056 -0.00109 0.00000 0.01096 0.01096 -3.04960 D12 1.74441 -0.00219 0.00000 0.01099 0.01071 1.75512 D13 0.10895 -0.00091 0.00000 0.00147 0.00153 0.11048 D14 -1.78739 -0.00250 0.00000 -0.01918 -0.01843 -1.80582 D15 1.84696 -0.00067 0.00000 0.00311 0.00305 1.85001 D16 2.22535 -0.00063 0.00000 0.00864 0.00864 2.23399 D17 -0.06038 0.00070 0.00000 -0.00405 -0.00404 -0.06442 D18 -2.79371 -0.00030 0.00000 -0.00022 -0.00027 -2.79398 D19 -1.26326 -0.00041 0.00000 -0.00743 -0.00747 -1.27073 D20 -0.88487 -0.00038 0.00000 -0.00190 -0.00188 -0.88675 D21 3.11258 0.00096 0.00000 -0.01458 -0.01456 3.09802 D22 0.37925 -0.00005 0.00000 -0.01076 -0.01078 0.36847 D23 -2.77206 0.00032 0.00000 0.01647 0.01544 -2.75662 D24 -2.34865 -0.00069 0.00000 -0.01409 -0.01271 -2.36136 D25 -2.74047 -0.00025 0.00000 0.00698 0.00661 -2.73386 D26 -0.76186 0.00024 0.00000 0.01435 0.01346 -0.74840 D27 -0.33845 -0.00077 0.00000 -0.01622 -0.01469 -0.35314 D28 -0.73027 -0.00033 0.00000 0.00485 0.00463 -0.72564 D29 2.68804 0.00167 0.00000 0.05469 0.05462 2.74266 D30 -0.83772 0.00107 0.00000 0.04638 0.04635 -0.79138 D31 0.97456 0.00025 0.00000 0.03763 0.03779 1.01235 D32 0.87383 0.00098 0.00000 0.04148 0.04155 0.91538 D33 -1.58448 0.00118 0.00000 0.05627 0.05621 -1.52827 D34 1.17294 0.00057 0.00000 0.04796 0.04793 1.22088 D35 2.98523 -0.00024 0.00000 0.03921 0.03938 3.02460 D36 2.88449 0.00048 0.00000 0.04306 0.04314 2.92763 D37 -2.84110 -0.00002 0.00000 0.02341 0.02339 -2.81771 D38 0.72439 0.00014 0.00000 0.02232 0.02236 0.74676 D39 -1.07457 0.00132 0.00000 0.01509 0.01503 -1.05954 D40 -0.96140 -0.00084 0.00000 0.01621 0.01625 -0.94515 D41 1.43099 -0.00055 0.00000 0.02619 0.02616 1.45715 D42 -1.28670 -0.00038 0.00000 0.02510 0.02514 -1.26157 D43 -3.08567 0.00080 0.00000 0.01787 0.01781 -3.06787 D44 -2.97250 -0.00136 0.00000 0.01898 0.01902 -2.95347 D45 -2.15684 0.00029 0.00000 0.01485 0.01465 -2.14219 D46 -1.64442 0.00019 0.00000 0.02803 0.02797 -1.61645 D47 2.30573 -0.00031 0.00000 -0.00411 -0.00429 2.30144 D48 -1.34580 -0.00049 0.00000 -0.00157 -0.00181 -1.34761 D49 0.59554 0.00033 0.00000 0.00443 0.00457 0.60010 D50 1.10796 0.00023 0.00000 0.01760 0.01789 1.12585 D51 -1.22507 -0.00028 0.00000 -0.01453 -0.01437 -1.23944 D52 1.40657 -0.00045 0.00000 -0.01200 -0.01189 1.39469 D53 0.01804 -0.00048 0.00000 -0.01480 -0.01469 0.00334 D54 -2.88302 -0.00181 0.00000 -0.00393 -0.00377 -2.88679 D55 2.91038 0.00063 0.00000 -0.01559 -0.01548 2.89491 D56 0.00933 -0.00070 0.00000 -0.00472 -0.00455 0.00477 D57 -2.77150 -0.00143 0.00000 -0.00331 -0.00328 -2.77477 D58 -0.07049 -0.00083 0.00000 -0.00407 -0.00403 -0.07453 D59 1.69539 -0.00024 0.00000 0.00915 0.00925 1.70464 D60 1.27415 0.00021 0.00000 0.00981 0.00991 1.28405 D61 0.62153 -0.00268 0.00000 -0.00325 -0.00322 0.61831 D62 -2.96065 -0.00208 0.00000 -0.00401 -0.00397 -2.96463 D63 -1.19477 -0.00149 0.00000 0.00921 0.00931 -1.18546 D64 -1.61602 -0.00104 0.00000 0.00987 0.00997 -1.60604 D65 -0.58827 0.00142 0.00000 -0.01709 -0.01694 -0.60521 D66 2.95253 0.00174 0.00000 -0.00764 -0.00769 2.94484 D67 1.15261 0.00163 0.00000 0.01832 0.01820 1.17080 D68 1.55935 0.00131 0.00000 0.01892 0.01881 1.57816 D69 2.79493 0.00012 0.00000 -0.00538 -0.00515 2.78978 D70 0.05254 0.00045 0.00000 0.00407 0.00410 0.05664 D71 -1.74738 0.00034 0.00000 0.03003 0.02999 -1.71739 D72 -1.34063 0.00002 0.00000 0.03063 0.03060 -1.31003 D73 0.83759 0.00381 0.00000 -0.01071 -0.01084 0.82675 D74 -1.10352 0.00420 0.00000 -0.01152 -0.01151 -1.11502 D75 2.94173 0.00180 0.00000 -0.00917 -0.00929 2.93244 D76 1.00062 0.00219 0.00000 -0.00997 -0.00996 0.99066 D77 -0.83294 -0.00153 0.00000 -0.01695 -0.01663 -0.84957 D78 -0.40562 -0.00031 0.00000 -0.00175 -0.00155 -0.40716 D79 1.10437 -0.00257 0.00000 -0.02031 -0.02010 1.08427 D80 -2.94906 -0.00088 0.00000 -0.01591 -0.01587 -2.96493 D81 -2.52174 0.00034 0.00000 -0.00071 -0.00078 -2.52252 D82 -1.01175 -0.00192 0.00000 -0.01926 -0.01934 -1.03109 D83 -0.00744 -0.00028 0.00000 0.00453 0.00447 -0.00297 D84 -0.95567 -0.00002 0.00000 0.00085 0.00069 -0.95498 D85 -1.79117 0.00004 0.00000 0.01423 0.01440 -1.77677 D86 -1.79961 0.00095 0.00000 0.02305 0.02343 -1.77618 D87 2.69123 0.00029 0.00000 -0.00132 -0.00133 2.68990 D88 1.79234 -0.00010 0.00000 0.00623 0.00608 1.79842 D89 0.84410 0.00015 0.00000 0.00255 0.00230 0.84640 D90 0.00860 0.00021 0.00000 0.01593 0.01601 0.02462 D91 0.00016 0.00112 0.00000 0.02475 0.02505 0.02521 D92 -1.79218 0.00046 0.00000 0.00038 0.00028 -1.79190 D93 1.80705 -0.00127 0.00000 0.00929 0.00906 1.81611 D94 0.85881 -0.00102 0.00000 0.00562 0.00529 0.86410 D95 0.02332 -0.00096 0.00000 0.01900 0.01900 0.04232 D96 0.01487 -0.00005 0.00000 0.02782 0.02803 0.04291 D97 -1.77747 -0.00071 0.00000 0.00345 0.00327 -1.77420 D98 -2.64101 -0.00096 0.00000 -0.02731 -0.02741 -2.66842 D99 2.69394 -0.00070 0.00000 -0.03098 -0.03119 2.66276 D100 1.85845 -0.00064 0.00000 -0.01760 -0.01747 1.84097 D101 1.85000 0.00027 0.00000 -0.00878 -0.00844 1.84156 D102 0.05766 -0.00039 0.00000 -0.03315 -0.03321 0.02445 Item Value Threshold Converged? Maximum Force 0.004198 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.116485 0.001800 NO RMS Displacement 0.019011 0.001200 NO Predicted change in Energy=-6.640203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984066 -0.472986 2.705777 2 6 0 2.120790 1.735687 3.295197 3 8 0 1.645584 0.831442 2.342772 4 8 0 1.869888 2.900369 3.241673 5 8 0 1.604529 -1.422262 2.097389 6 6 0 4.716240 1.503507 2.000852 7 6 0 4.653038 -0.012443 1.636858 8 1 0 3.844259 2.035574 1.647898 9 1 0 5.568278 1.947521 1.497088 10 1 0 3.771882 -0.248073 1.059438 11 1 0 5.503553 -0.251888 1.007694 12 6 0 5.579101 -0.538040 3.891948 13 1 0 5.943891 -1.271588 4.585129 14 6 0 5.671400 0.820589 4.213793 15 1 0 6.109372 1.110028 5.149759 16 6 0 4.770954 -0.916530 2.854500 17 1 0 4.554513 -1.955779 2.689661 18 6 0 4.947165 1.727111 3.485673 19 1 0 4.861167 2.742822 3.825982 20 6 0 2.862323 -0.366819 3.898221 21 1 0 2.973101 -1.203909 4.546363 22 6 0 2.939895 0.956551 4.249777 23 1 0 3.142400 1.348107 5.216517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290054 0.000000 3 O 1.395663 1.396637 0.000000 4 O 3.417564 1.192603 2.266891 0.000000 5 O 1.189668 3.416711 2.267395 4.479391 0.000000 6 C 3.445028 2.909569 3.161883 3.404787 4.272258 7 C 2.911717 3.495472 3.202380 4.336569 3.390145 8 H 3.297317 2.402888 2.601337 2.680696 4.144281 9 H 4.490697 3.894001 4.165134 4.198760 5.237090 10 H 2.440759 3.414678 2.708033 4.276964 2.674600 11 H 3.913969 4.541608 4.223738 5.303858 4.214214 12 C 3.786226 4.181609 4.443870 5.099389 4.449664 13 H 4.455328 5.032268 5.284538 5.983945 5.004160 14 C 4.188541 3.779954 4.439373 4.440945 5.103821 15 H 5.049468 4.442930 5.280359 4.981901 6.001921 16 C 2.825879 3.775160 3.617349 4.809865 3.294728 17 H 2.967513 4.462802 4.043613 5.576209 3.055787 18 C 3.772084 2.832799 3.606783 3.302378 4.797822 19 H 4.458025 2.967443 4.024085 3.051882 5.562522 20 C 1.484766 2.309554 2.309915 3.477140 2.437006 21 H 2.213639 3.306520 3.280362 4.445716 2.813919 22 C 2.311086 1.479597 2.308151 2.437132 3.474870 23 H 3.310881 2.210288 3.281130 2.815815 4.446229 6 7 8 9 10 6 C 0.000000 7 C 1.560318 0.000000 8 H 1.080751 2.201958 0.000000 9 H 1.084849 2.167640 1.732841 0.000000 10 H 2.201387 1.079523 2.359357 2.870402 0.000000 11 H 2.165095 1.084692 2.897516 2.254129 1.732448 12 C 2.913535 2.493848 3.830003 3.451592 3.372422 13 H 3.985821 3.456017 4.896233 4.476578 4.265642 14 C 2.505158 2.893372 3.376159 2.942974 3.834079 15 H 3.465726 3.965013 4.272049 3.786315 4.902960 16 C 2.566766 1.521161 3.321080 3.268193 2.160377 17 H 3.530903 2.212387 4.185765 4.205438 2.487247 18 C 1.519216 2.555519 2.165403 2.094954 3.342044 19 H 2.210883 3.525205 2.505665 2.560519 4.217317 20 C 3.245788 2.906201 3.435062 4.294625 2.983301 21 H 4.104663 3.564687 4.433313 5.095540 3.702745 22 C 2.917572 3.271262 2.958368 3.932902 3.510211 23 H 3.583521 4.116684 3.701386 4.480885 4.497259 11 12 13 14 15 11 H 0.000000 12 C 2.899399 0.000000 13 H 3.745895 1.073156 0.000000 14 C 3.384886 1.399276 2.142276 0.000000 15 H 4.402106 2.139953 2.453219 1.073139 0.000000 16 C 2.095028 1.368450 2.120595 2.382449 3.341633 17 H 2.575449 2.122560 2.447711 3.358368 4.227155 18 C 3.219687 2.386485 3.345813 1.369839 2.121485 19 H 4.162175 3.359142 4.226592 2.121757 2.444671 20 C 3.917199 2.722175 3.284282 3.066013 3.780311 21 H 4.453280 2.768189 2.971813 3.389692 3.943930 22 C 4.306248 3.054055 3.755138 2.735124 3.298349 23 H 5.084213 3.354033 3.887133 2.771204 2.977257 16 17 18 19 20 16 C 0.000000 17 H 1.074271 0.000000 18 C 2.723650 3.788337 0.000000 19 H 3.787185 4.843771 1.074651 0.000000 20 C 2.243749 2.617043 2.983506 3.697359 0.000000 21 H 2.485409 2.552158 3.689562 4.434008 1.064462 22 C 2.967829 3.677312 2.281831 2.657377 1.371466 23 H 3.655119 4.392576 2.529158 2.613996 2.181128 21 22 23 21 H 0.000000 22 C 2.180976 0.000000 23 H 2.643966 1.062502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424762 1.152159 -0.202386 2 6 0 -1.443555 -1.137804 -0.210372 3 8 0 -1.964378 0.010038 0.391122 4 8 0 -1.830254 -2.230194 0.071492 5 8 0 -1.789757 2.249007 0.078703 6 6 0 0.910920 -0.760811 1.456937 7 6 0 0.960555 0.798478 1.429566 8 1 0 -0.062107 -1.124136 1.755661 9 1 0 1.611808 -1.118625 2.203677 10 1 0 0.028382 1.233485 1.756966 11 1 0 1.716656 1.131929 2.132189 12 6 0 2.300987 0.666000 -0.669236 13 1 0 2.856361 1.171424 -1.435898 14 6 0 2.290708 -0.732790 -0.633808 15 1 0 2.842027 -1.280959 -1.373527 16 6 0 1.380311 1.351294 0.076004 17 1 0 1.258782 2.410461 -0.056108 18 6 0 1.357809 -1.371520 0.139613 19 1 0 1.214797 -2.432119 0.041878 20 6 0 -0.378850 0.685109 -1.147088 21 1 0 -0.068041 1.319269 -1.943528 22 6 0 -0.394638 -0.686260 -1.151163 23 1 0 -0.080469 -1.324665 -1.940244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007137 0.9033233 0.6883852 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5123354693 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603476016 A.U. after 14 cycles Convg = 0.4718D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102074 0.002855202 0.002289433 2 6 -0.001583803 0.002366032 -0.000333756 3 8 0.000379348 -0.000783292 0.000190586 4 8 0.000645854 -0.002396646 0.000550785 5 8 -0.000761460 -0.001825970 -0.001355218 6 6 -0.000539324 -0.001301008 0.000924647 7 6 -0.000531528 -0.000167647 -0.000185272 8 1 0.001516947 -0.000572221 0.000669528 9 1 -0.000104602 -0.000457323 -0.000342553 10 1 0.000163803 0.000340603 0.000030906 11 1 -0.000084540 0.000031116 -0.000112133 12 6 0.000272119 0.000805467 0.000756931 13 1 0.000191100 0.000287028 0.000206752 14 6 -0.000613478 -0.000462651 -0.000661913 15 1 -0.000012291 0.000194866 -0.000082641 16 6 0.000925959 -0.000130592 -0.002542435 17 1 0.000171281 0.000180334 0.000053930 18 6 0.000118858 0.001181091 0.000970846 19 1 0.000069469 -0.000417526 -0.000068292 20 6 -0.001115576 -0.001360800 0.000280540 21 1 -0.000373894 0.000799746 -0.000326148 22 6 -0.000172991 0.000706716 -0.001315905 23 1 0.000336673 0.000127474 0.000401380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855202 RMS 0.000945463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002445173 RMS 0.000412722 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05095 0.00086 0.00147 0.00302 0.00651 Eigenvalues --- 0.00799 0.00956 0.01256 0.01348 0.01504 Eigenvalues --- 0.01740 0.01814 0.02082 0.02255 0.02651 Eigenvalues --- 0.02760 0.03235 0.03420 0.03605 0.03957 Eigenvalues --- 0.04630 0.05052 0.05295 0.06053 0.06334 Eigenvalues --- 0.06814 0.07071 0.08176 0.08414 0.09304 Eigenvalues --- 0.11923 0.13953 0.14200 0.14320 0.16779 Eigenvalues --- 0.17645 0.19049 0.20256 0.20531 0.22139 Eigenvalues --- 0.23068 0.24736 0.25498 0.29041 0.29920 Eigenvalues --- 0.30618 0.31388 0.32693 0.33388 0.39631 Eigenvalues --- 0.40144 0.40237 0.40323 0.40812 0.42765 Eigenvalues --- 0.43483 0.46404 0.52037 0.56793 0.59075 Eigenvalues --- 0.66181 0.80761 1.54307 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42615 -0.41006 -0.28080 -0.27916 -0.24953 R27 D57 D69 D87 D99 1 -0.22431 0.14042 -0.13276 -0.11855 0.11541 RFO step: Lambda0=2.859095935D-06 Lambda=-3.15083290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01851421 RMS(Int)= 0.00028964 Iteration 2 RMS(Cart)= 0.00026616 RMS(Int)= 0.00012711 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 -0.00083 0.00000 -0.00019 -0.00033 2.63709 R2 2.24815 0.00239 0.00000 0.00591 0.00591 2.25406 R3 2.80580 -0.00105 0.00000 -0.00990 -0.00993 2.79587 R4 2.63926 -0.00025 0.00000 -0.00290 -0.00297 2.63629 R5 2.25369 -0.00245 0.00000 -0.00376 -0.00375 2.24994 R6 4.54080 0.00019 0.00000 0.04127 0.04140 4.58220 R7 2.79603 0.00002 0.00000 0.00501 0.00522 2.80125 R8 5.06578 0.00040 0.00000 0.01048 0.01057 5.07635 R9 2.04232 -0.00042 0.00000 -0.00536 -0.00530 2.03702 R10 2.05007 -0.00011 0.00000 -0.00021 -0.00021 2.04986 R11 2.87090 -0.00033 0.00000 0.00065 0.00059 2.87149 R12 2.04000 -0.00022 0.00000 -0.00110 -0.00110 2.03891 R13 2.04977 -0.00001 0.00000 0.00047 0.00047 2.05025 R14 2.87458 0.00037 0.00000 -0.00838 -0.00838 2.86620 R15 5.59051 -0.00118 0.00000 0.00689 0.00652 5.59702 R16 2.02797 0.00000 0.00000 0.00006 0.00006 2.02803 R17 2.64425 -0.00091 0.00000 -0.00227 -0.00205 2.64220 R18 2.58600 0.00118 0.00000 0.00295 0.00305 2.58904 R19 2.02794 -0.00002 0.00000 0.00017 0.00017 2.02811 R20 2.58862 -0.00130 0.00000 -0.00025 -0.00014 2.58848 R21 2.03008 -0.00016 0.00000 -0.00103 -0.00099 2.02909 R22 4.24007 0.00048 0.00000 0.05280 0.05267 4.29274 R23 4.69674 0.00058 0.00000 0.06500 0.06515 4.76190 R24 4.94550 0.00020 0.00000 0.06568 0.06567 5.01116 R25 2.03080 -0.00030 0.00000 -0.00211 -0.00220 2.02860 R26 4.31204 0.00001 0.00000 -0.05822 -0.05830 4.25374 R27 4.77942 -0.00003 0.00000 -0.07968 -0.07955 4.69986 R28 5.02171 -0.00020 0.00000 -0.06539 -0.06533 4.95638 R29 2.01154 -0.00103 0.00000 -0.00341 -0.00350 2.00804 R30 2.59169 0.00018 0.00000 0.00296 0.00287 2.59457 R31 2.00784 0.00049 0.00000 0.00339 0.00332 2.01116 A1 2.13577 -0.00029 0.00000 -0.00432 -0.00432 2.13144 A2 1.86034 0.00028 0.00000 0.00251 0.00250 1.86284 A3 2.28693 0.00001 0.00000 0.00175 0.00175 2.28868 A4 2.12951 0.00052 0.00000 0.00675 0.00663 2.13615 A5 1.42765 -0.00027 0.00000 0.03298 0.03292 1.46057 A6 1.86230 -0.00016 0.00000 -0.00250 -0.00244 1.85986 A7 2.29119 -0.00037 0.00000 -0.00425 -0.00419 2.28700 A8 1.92328 0.00010 0.00000 0.00088 0.00086 1.92415 A9 1.85514 -0.00015 0.00000 -0.00228 -0.00227 1.85287 A10 1.94913 -0.00020 0.00000 -0.00912 -0.00921 1.93992 A11 1.84858 0.00016 0.00000 0.00383 0.00400 1.85258 A12 1.85624 -0.00018 0.00000 -0.00111 -0.00112 1.85512 A13 1.94089 0.00046 0.00000 0.00549 0.00549 1.94638 A14 1.84660 0.00016 0.00000 0.00066 0.00066 1.84726 A15 1.86854 0.00036 0.00000 -0.01534 -0.01561 1.85293 A16 2.16385 -0.00023 0.00000 -0.00329 -0.00380 2.16005 A17 0.88875 -0.00043 0.00000 -0.00213 -0.00204 0.88672 A18 1.34883 0.00019 0.00000 -0.01569 -0.01561 1.33322 A19 2.08598 -0.00038 0.00000 -0.00453 -0.00449 2.08149 A20 2.09599 0.00042 0.00000 0.00198 0.00202 2.09800 A21 2.07359 -0.00001 0.00000 0.00314 0.00307 2.07666 A22 2.08220 0.00039 0.00000 0.00198 0.00202 2.08422 A23 2.07764 -0.00022 0.00000 -0.00060 -0.00067 2.07696 A24 2.09541 -0.00011 0.00000 -0.00021 -0.00018 2.09523 A25 2.08087 0.00017 0.00000 0.00519 0.00496 2.08583 A26 2.02252 0.00029 0.00000 0.00120 0.00113 2.02366 A27 1.73230 0.00000 0.00000 -0.01027 -0.01019 1.72211 A28 2.16222 -0.00032 0.00000 -0.01512 -0.01514 2.14707 A29 2.09772 -0.00035 0.00000 -0.00279 -0.00254 2.09518 A30 1.65283 -0.00018 0.00000 -0.00855 -0.00858 1.64425 A31 1.51387 -0.00004 0.00000 -0.01397 -0.01387 1.49999 A32 1.41704 -0.00005 0.00000 0.02051 0.02050 1.43755 A33 2.09724 -0.00072 0.00000 -0.01445 -0.01459 2.08265 A34 2.02244 0.00050 0.00000 0.00335 0.00321 2.02565 A35 1.71516 -0.00026 0.00000 0.01054 0.01057 1.72573 A36 2.13926 -0.00009 0.00000 0.01818 0.01824 2.15750 A37 2.09378 0.00015 0.00000 0.00383 0.00394 2.09772 A38 1.63445 0.00043 0.00000 0.01372 0.01372 1.64817 A39 1.48503 0.00041 0.00000 0.01653 0.01660 1.50163 A40 1.43822 -0.00006 0.00000 -0.01516 -0.01517 1.42305 A41 1.68309 -0.00016 0.00000 -0.00542 -0.00555 1.67754 A42 1.53897 0.00003 0.00000 -0.00663 -0.00681 1.53216 A43 2.08787 -0.00009 0.00000 0.00652 0.00650 2.09437 A44 1.88422 0.00005 0.00000 0.00053 0.00064 1.88486 A45 1.88339 -0.00026 0.00000 -0.01458 -0.01473 1.86867 A46 1.30407 0.00018 0.00000 0.01973 0.01983 1.32390 A47 2.30187 -0.00031 0.00000 -0.02109 -0.02122 2.28065 A48 2.21037 0.00006 0.00000 -0.00267 -0.00278 2.20759 A49 1.66405 0.00021 0.00000 0.01641 0.01629 1.68034 A50 1.51416 0.00014 0.00000 0.01664 0.01648 1.53064 A51 1.88749 -0.00027 0.00000 -0.00150 -0.00172 1.88578 A52 2.09263 -0.00009 0.00000 -0.00159 -0.00145 2.09117 A53 0.81400 -0.00003 0.00000 -0.00311 -0.00324 0.81076 A54 0.91921 0.00009 0.00000 -0.00163 -0.00178 0.91743 A55 1.71509 -0.00068 0.00000 0.02603 0.02611 1.74119 A56 2.22377 0.00011 0.00000 -0.02332 -0.02336 2.20042 A57 1.86478 -0.00018 0.00000 0.01597 0.01586 1.88064 A58 2.27658 -0.00022 0.00000 0.02161 0.02147 2.29806 A59 1.32801 -0.00007 0.00000 -0.02188 -0.02180 1.30621 A60 2.21381 0.00041 0.00000 -0.00314 -0.00315 2.21066 D1 3.04622 0.00016 0.00000 0.00538 0.00544 3.05166 D2 -0.11209 -0.00005 0.00000 0.00191 0.00191 -0.11019 D3 -1.87175 0.00040 0.00000 0.00966 0.00984 -1.86190 D4 -2.26558 0.00038 0.00000 0.01743 0.01755 -2.24803 D5 2.77409 0.00013 0.00000 -0.00017 -0.00008 2.77401 D6 0.06933 0.00007 0.00000 -0.00807 -0.00804 0.06129 D7 1.25113 0.00016 0.00000 0.00570 0.00579 1.25691 D8 0.85730 0.00014 0.00000 0.01346 0.01349 0.87079 D9 -0.38622 -0.00011 0.00000 -0.00414 -0.00414 -0.39035 D10 -3.09098 -0.00017 0.00000 -0.01204 -0.01210 -3.10308 D11 -3.04960 -0.00020 0.00000 0.00407 0.00404 -3.04555 D12 1.75512 -0.00070 0.00000 -0.00100 -0.00123 1.75389 D13 0.11048 -0.00001 0.00000 0.00397 0.00395 0.11443 D14 -1.80582 -0.00021 0.00000 0.03824 0.03813 -1.76769 D15 1.85001 -0.00011 0.00000 0.01386 0.01381 1.86382 D16 2.23399 -0.00019 0.00000 0.02012 0.02015 2.25414 D17 -0.06442 0.00005 0.00000 -0.00923 -0.00917 -0.07359 D18 -2.79398 -0.00016 0.00000 0.00506 0.00506 -2.78892 D19 -1.27073 0.00009 0.00000 0.01358 0.01355 -1.25718 D20 -0.88675 0.00001 0.00000 0.01983 0.01989 -0.86686 D21 3.09802 0.00025 0.00000 -0.00951 -0.00943 3.08859 D22 0.36847 0.00004 0.00000 0.00478 0.00480 0.37326 D23 -2.75662 -0.00012 0.00000 -0.02162 -0.02144 -2.77806 D24 -2.36136 -0.00040 0.00000 -0.03722 -0.03733 -2.39869 D25 -2.73386 -0.00027 0.00000 -0.00121 -0.00109 -2.73495 D26 -0.74840 -0.00012 0.00000 -0.02302 -0.02263 -0.77103 D27 -0.35314 -0.00040 0.00000 -0.03861 -0.03852 -0.39166 D28 -0.72564 -0.00027 0.00000 -0.00260 -0.00229 -0.72792 D29 2.74266 0.00035 0.00000 0.04425 0.04408 2.78674 D30 -0.79138 0.00020 0.00000 0.02579 0.02581 -0.76557 D31 1.01235 0.00016 0.00000 0.02506 0.02517 1.03752 D32 0.91538 0.00042 0.00000 0.01866 0.01855 0.93393 D33 -1.52827 0.00016 0.00000 0.03915 0.03904 -1.48923 D34 1.22088 0.00001 0.00000 0.02069 0.02077 1.24164 D35 3.02460 -0.00002 0.00000 0.01996 0.02012 3.04473 D36 2.92763 0.00024 0.00000 0.01355 0.01351 2.94114 D37 -2.81771 0.00024 0.00000 0.03855 0.03855 -2.77915 D38 0.74676 0.00005 0.00000 0.03051 0.03045 0.77721 D39 -1.05954 0.00007 0.00000 0.02373 0.02363 -1.03591 D40 -0.94515 0.00008 0.00000 0.01093 0.01109 -0.93406 D41 1.45715 0.00013 0.00000 0.03678 0.03678 1.49393 D42 -1.26157 -0.00006 0.00000 0.02874 0.02868 -1.23289 D43 -3.06787 -0.00004 0.00000 0.02196 0.02186 -3.04601 D44 -2.95347 -0.00003 0.00000 0.00916 0.00931 -2.94416 D45 -2.14219 0.00028 0.00000 -0.02133 -0.02144 -2.16363 D46 -1.61645 0.00016 0.00000 -0.01297 -0.01293 -1.62937 D47 2.30144 -0.00012 0.00000 -0.01925 -0.01914 2.28230 D48 -1.34761 -0.00034 0.00000 -0.01710 -0.01714 -1.36475 D49 0.60010 0.00021 0.00000 0.01589 0.01606 0.61616 D50 1.12585 0.00009 0.00000 0.02425 0.02457 1.15042 D51 -1.23944 -0.00019 0.00000 0.01797 0.01835 -1.22109 D52 1.39469 -0.00041 0.00000 0.02012 0.02036 1.41504 D53 0.00334 0.00006 0.00000 -0.00479 -0.00480 -0.00145 D54 -2.88679 -0.00015 0.00000 -0.00994 -0.00996 -2.89675 D55 2.89491 0.00027 0.00000 -0.00188 -0.00186 2.89305 D56 0.00477 0.00005 0.00000 -0.00703 -0.00702 -0.00225 D57 -2.77477 -0.00020 0.00000 0.00072 0.00072 -2.77406 D58 -0.07453 0.00016 0.00000 0.01020 0.01016 -0.06437 D59 1.70464 -0.00013 0.00000 0.01665 0.01668 1.72132 D60 1.28405 0.00015 0.00000 0.02625 0.02623 1.31029 D61 0.61831 -0.00029 0.00000 -0.00125 -0.00130 0.61702 D62 -2.96463 0.00007 0.00000 0.00823 0.00814 -2.95648 D63 -1.18546 -0.00021 0.00000 0.01468 0.01466 -1.17080 D64 -1.60604 0.00006 0.00000 0.02428 0.02422 -1.58183 D65 -0.60521 0.00039 0.00000 -0.00810 -0.00795 -0.61316 D66 2.94484 0.00048 0.00000 0.01145 0.01149 2.95632 D67 1.17080 0.00022 0.00000 0.00989 0.00976 1.18056 D68 1.57816 0.00033 0.00000 0.01999 0.01998 1.59814 D69 2.78978 0.00010 0.00000 -0.01361 -0.01347 2.77631 D70 0.05664 0.00019 0.00000 0.00594 0.00597 0.06261 D71 -1.71739 -0.00007 0.00000 0.00437 0.00424 -1.71315 D72 -1.31003 0.00004 0.00000 0.01448 0.01446 -1.29557 D73 0.82675 -0.00016 0.00000 0.01188 0.01198 0.83873 D74 -1.11502 -0.00008 0.00000 0.01702 0.01693 -1.09809 D75 2.93244 -0.00003 0.00000 0.01322 0.01324 2.94567 D76 0.99066 0.00005 0.00000 0.01836 0.01819 1.00885 D77 -0.84957 -0.00066 0.00000 0.00480 0.00486 -0.84471 D78 -0.40716 -0.00009 0.00000 -0.00792 -0.00794 -0.41510 D79 1.08427 -0.00090 0.00000 0.01252 0.01272 1.09700 D80 -2.96493 0.00003 0.00000 0.01501 0.01502 -2.94991 D81 -2.52252 0.00059 0.00000 0.00230 0.00222 -2.52030 D82 -1.03109 -0.00022 0.00000 0.02274 0.02288 -1.00821 D83 -0.00297 -0.00006 0.00000 0.01050 0.01045 0.00748 D84 -0.95498 -0.00033 0.00000 -0.01096 -0.01085 -0.96583 D85 -1.77677 -0.00012 0.00000 -0.01361 -0.01354 -1.79031 D86 -1.77618 0.00011 0.00000 -0.02254 -0.02278 -1.79896 D87 2.68990 0.00001 0.00000 -0.00455 -0.00448 2.68542 D88 1.79842 -0.00033 0.00000 -0.00135 -0.00150 1.79692 D89 0.84640 -0.00060 0.00000 -0.02281 -0.02280 0.82361 D90 0.02462 -0.00039 0.00000 -0.02547 -0.02549 -0.00088 D91 0.02521 -0.00015 0.00000 -0.03439 -0.03473 -0.00952 D92 -1.79190 -0.00026 0.00000 -0.01641 -0.01643 -1.80833 D93 1.81611 -0.00013 0.00000 -0.01046 -0.01032 1.80579 D94 0.86410 -0.00041 0.00000 -0.03192 -0.03162 0.83248 D95 0.04232 -0.00020 0.00000 -0.03457 -0.03432 0.00800 D96 0.04291 0.00004 0.00000 -0.04350 -0.04355 -0.00065 D97 -1.77420 -0.00007 0.00000 -0.02551 -0.02525 -1.79945 D98 -2.66842 -0.00008 0.00000 -0.00116 -0.00125 -2.66967 D99 2.66276 -0.00035 0.00000 -0.02262 -0.02255 2.64021 D100 1.84097 -0.00014 0.00000 -0.02527 -0.02525 1.81573 D101 1.84156 0.00010 0.00000 -0.03420 -0.03448 1.80708 D102 0.02445 -0.00001 0.00000 -0.01621 -0.01618 0.00827 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.074213 0.001800 NO RMS Displacement 0.018507 0.001200 NO Predicted change in Energy=-1.678447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977179 -0.485332 2.723467 2 6 0 2.114968 1.732480 3.274161 3 8 0 1.636939 0.812723 2.340489 4 8 0 1.864432 2.894699 3.210560 5 8 0 1.596192 -1.443810 2.124358 6 6 0 4.732523 1.504047 2.011928 7 6 0 4.643577 -0.006332 1.633164 8 1 0 3.883531 2.059604 1.647873 9 1 0 5.603245 1.929448 1.524554 10 1 0 3.745753 -0.222240 1.075120 11 1 0 5.474342 -0.251721 0.979929 12 6 0 5.587226 -0.538784 3.880534 13 1 0 5.965997 -1.274143 4.564284 14 6 0 5.663586 0.815026 4.221569 15 1 0 6.097961 1.098235 5.161214 16 6 0 4.781854 -0.916511 2.838532 17 1 0 4.575416 -1.956367 2.668178 18 6 0 4.933100 1.723336 3.502111 19 1 0 4.840767 2.735902 3.846434 20 6 0 2.855434 -0.363623 3.907868 21 1 0 2.971250 -1.186446 4.570201 22 6 0 2.943913 0.966789 4.235387 23 1 0 3.148206 1.372011 5.198045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289310 0.000000 3 O 1.395487 1.395065 0.000000 4 O 3.416809 1.190616 2.267906 0.000000 5 O 1.192796 3.417601 2.267227 4.480452 0.000000 6 C 3.472152 2.914963 3.188812 3.405375 4.305702 7 C 2.920254 3.479972 3.195471 4.315994 3.405022 8 H 3.356752 2.424798 2.661129 2.686287 4.211041 9 H 4.518508 3.907429 4.200525 4.213437 5.272107 10 H 2.431896 3.363952 2.668221 4.220756 2.685842 11 H 3.914671 4.526141 4.208305 5.282720 4.215548 12 C 3.791319 4.193197 4.450065 5.108509 4.453266 13 H 4.463351 5.053179 5.295377 6.002886 5.007716 14 C 4.186268 3.785762 4.444362 4.447555 5.103364 15 H 5.042930 4.452804 5.285709 4.995508 5.995866 16 C 2.839957 3.784073 3.623367 4.814050 3.307042 17 H 2.986274 4.475333 4.050911 5.583588 3.071518 18 C 3.771203 2.827351 3.611545 3.297547 4.802496 19 H 4.453936 2.960462 4.028772 3.047642 5.564424 20 C 1.479511 2.311606 2.307639 3.476347 2.435858 21 H 2.211372 3.306519 3.278518 4.441781 2.817653 22 C 2.308491 1.482359 2.307067 2.435649 3.476173 23 H 3.308257 2.213334 3.280603 2.813672 4.448050 6 7 8 9 10 6 C 0.000000 7 C 1.559685 0.000000 8 H 1.077946 2.201358 0.000000 9 H 1.084738 2.163332 1.729035 0.000000 10 H 2.198042 1.078942 2.356659 2.877852 0.000000 11 H 2.167496 1.084943 2.884276 2.251829 1.731459 12 C 2.897475 2.494925 3.826091 3.412194 3.370693 13 H 3.969170 3.456531 4.894485 4.431088 4.267346 14 C 2.494822 2.900843 3.367711 2.918813 3.828073 15 H 3.456458 3.972711 4.262803 3.763104 4.896192 16 C 2.558282 1.516727 3.328951 3.240480 2.159893 17 H 3.525593 2.208741 4.200922 4.178979 2.496671 18 C 1.519527 2.562916 2.157051 2.098168 3.329466 19 H 2.212374 3.529490 2.491456 2.573493 4.198791 20 C 3.256723 2.915372 3.469380 4.299864 2.972729 21 H 4.109208 3.579880 4.461962 5.090399 3.707444 22 C 2.903712 3.256899 2.961817 3.917573 3.470450 23 H 3.560735 4.104186 3.690150 4.453368 4.460628 11 12 13 14 15 11 H 0.000000 12 C 2.916960 0.000000 13 H 3.759610 1.073189 0.000000 14 C 3.417893 1.398191 2.138582 0.000000 15 H 4.437840 2.140285 2.449881 1.073229 0.000000 16 C 2.091863 1.370062 2.123280 2.385050 3.344576 17 H 2.562044 2.122053 2.448339 3.358237 4.226578 18 C 3.248876 2.385010 3.343646 1.369765 2.121385 19 H 4.188575 3.358859 4.226335 2.123092 2.447679 20 C 3.929889 2.737538 3.306891 3.061591 3.771191 21 H 4.475403 2.781805 2.996037 3.372849 3.917318 22 C 4.299517 3.062642 3.776631 2.723939 3.289749 23 H 5.083297 3.366866 3.917107 2.755153 2.962661 16 17 18 19 20 16 C 0.000000 17 H 1.073749 0.000000 18 C 2.726171 3.789933 0.000000 19 H 3.789388 4.845213 1.073487 0.000000 20 C 2.271620 2.651792 2.972665 3.681356 0.000000 21 H 2.519887 2.604576 3.668311 4.404969 1.062608 22 C 2.979270 3.696320 2.250983 2.622805 1.372987 23 H 3.670618 4.417607 2.487060 2.559651 2.182360 21 22 23 21 H 0.000000 22 C 2.179281 0.000000 23 H 2.640304 1.064261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433192 1.148776 -0.209335 2 6 0 -1.443234 -1.140495 -0.200460 3 8 0 -1.968684 0.008521 0.391040 4 8 0 -1.823322 -2.233301 0.080388 5 8 0 -1.803880 2.247101 0.071796 6 6 0 0.937903 -0.777184 1.441248 7 6 0 0.948918 0.782461 1.439679 8 1 0 -0.014044 -1.171320 1.758140 9 1 0 1.665324 -1.124852 2.166949 10 1 0 -0.000824 1.185300 1.755634 11 1 0 1.681177 1.126916 2.162347 12 6 0 2.303604 0.686824 -0.653245 13 1 0 2.866766 1.206568 -1.404543 14 6 0 2.290686 -0.711307 -0.653932 15 1 0 2.842202 -1.243189 -1.405432 16 6 0 1.381474 1.358879 0.105101 17 1 0 1.261705 2.419761 -0.009441 18 6 0 1.358351 -1.367194 0.105556 19 1 0 1.216982 -2.425245 -0.008099 20 6 0 -0.388691 0.684867 -1.148887 21 1 0 -0.077547 1.311241 -1.948875 22 6 0 -0.389475 -0.688089 -1.139773 23 1 0 -0.072715 -1.328977 -1.928174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017589 0.9014898 0.6867098 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3026560063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603525115 A.U. after 14 cycles Convg = 0.3260D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001381721 -0.002704753 -0.001958975 2 6 0.000649480 -0.001455511 0.000660794 3 8 -0.000119405 0.000516410 -0.000303786 4 8 -0.000362848 0.000778472 -0.000349020 5 8 0.000751761 0.002253178 0.001552049 6 6 0.000485556 0.000209189 -0.000051383 7 6 -0.001030903 0.001048228 -0.000079608 8 1 -0.000765977 -0.000117313 -0.000761099 9 1 0.000165395 0.000094598 0.000376303 10 1 -0.000058934 -0.000324998 -0.000031556 11 1 -0.000065376 0.000637048 -0.000076643 12 6 -0.000387807 0.000453342 0.000642689 13 1 -0.000251844 -0.000149448 -0.000093253 14 6 0.000447029 -0.000159743 0.000273646 15 1 -0.000039673 -0.000232390 0.000084384 16 6 0.000832383 -0.000722748 0.000810052 17 1 -0.000319250 -0.000166400 0.000212753 18 6 0.000719571 -0.000808833 -0.001254258 19 1 0.000226248 0.000365857 -0.000023002 20 6 0.000760000 0.001154336 -0.000054812 21 1 0.000414424 -0.000715018 -0.000124489 22 6 0.000517140 0.000598180 0.001034426 23 1 -0.001185249 -0.000551684 -0.000485213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704753 RMS 0.000781225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002830223 RMS 0.000358379 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05102 -0.00016 0.00167 0.00267 0.00704 Eigenvalues --- 0.00823 0.00976 0.01294 0.01357 0.01504 Eigenvalues --- 0.01743 0.01818 0.02078 0.02258 0.02652 Eigenvalues --- 0.02758 0.03239 0.03422 0.03606 0.03969 Eigenvalues --- 0.04644 0.05060 0.05295 0.06066 0.06338 Eigenvalues --- 0.06811 0.07048 0.08201 0.08463 0.09329 Eigenvalues --- 0.11922 0.13990 0.14225 0.14347 0.16792 Eigenvalues --- 0.17643 0.19085 0.20256 0.20543 0.22182 Eigenvalues --- 0.23100 0.24756 0.25531 0.29045 0.29884 Eigenvalues --- 0.30619 0.31395 0.32691 0.33326 0.39631 Eigenvalues --- 0.40144 0.40237 0.40322 0.40812 0.42762 Eigenvalues --- 0.43501 0.46424 0.52036 0.56773 0.59046 Eigenvalues --- 0.66257 0.80709 1.54176 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42672 -0.40936 -0.28276 -0.27729 -0.25144 R27 D57 D69 D87 D99 1 -0.22184 0.14128 -0.13172 -0.11816 0.11560 RFO step: Lambda0=5.670400626D-08 Lambda=-3.22626628D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.05709289 RMS(Int)= 0.00295511 Iteration 2 RMS(Cart)= 0.00235078 RMS(Int)= 0.00112666 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00112663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00001 0.00000 -0.00171 -0.00198 2.63511 R2 2.25406 -0.00283 0.00000 -0.00545 -0.00545 2.24861 R3 2.79587 0.00072 0.00000 0.00446 0.00399 2.79986 R4 2.63629 -0.00010 0.00000 -0.00241 -0.00220 2.63409 R5 2.24994 0.00075 0.00000 0.00296 0.00407 2.25401 R6 4.58220 0.00008 0.00000 0.16208 0.16267 4.74487 R7 2.80125 -0.00020 0.00000 0.00120 0.00238 2.80363 R8 5.07635 0.00014 0.00000 0.01048 0.01184 5.08819 R9 2.03702 0.00067 0.00000 0.00447 0.00597 2.04299 R10 2.04986 0.00000 0.00000 0.00058 0.00058 2.05044 R11 2.87149 -0.00001 0.00000 -0.00358 -0.00220 2.86929 R12 2.03891 0.00013 0.00000 -0.00046 -0.00046 2.03844 R13 2.05025 -0.00015 0.00000 -0.00059 -0.00059 2.04966 R14 2.86620 0.00107 0.00000 0.00817 0.00817 2.87437 R15 5.59702 0.00029 0.00000 0.13132 0.12686 5.72388 R16 2.02803 -0.00005 0.00000 -0.00018 -0.00018 2.02785 R17 2.64220 -0.00064 0.00000 -0.00426 -0.00357 2.63863 R18 2.58904 -0.00018 0.00000 -0.00114 -0.00126 2.58778 R19 2.02811 0.00000 0.00000 -0.00017 -0.00017 2.02794 R20 2.58848 0.00035 0.00000 0.00252 0.00333 2.59181 R21 2.02909 0.00036 0.00000 -0.00073 0.00011 2.02920 R22 4.29274 -0.00075 0.00000 -0.04179 -0.04251 4.25023 R23 4.76190 -0.00028 0.00000 -0.03510 -0.03462 4.72727 R24 5.01116 -0.00025 0.00000 -0.03664 -0.03665 4.97451 R25 2.02860 0.00030 0.00000 -0.00066 -0.00030 2.02829 R26 4.25374 0.00026 0.00000 0.02482 0.02371 4.27745 R27 4.69986 0.00021 0.00000 0.02240 0.02282 4.72268 R28 4.95638 0.00021 0.00000 0.02443 0.02474 4.98112 R29 2.00804 0.00078 0.00000 0.00419 0.00450 2.01254 R30 2.59457 -0.00025 0.00000 0.00235 0.00165 2.59622 R31 2.01116 -0.00089 0.00000 -0.00694 -0.00612 2.00504 A1 2.13144 0.00009 0.00000 0.00513 0.00543 2.13687 A2 1.86284 -0.00015 0.00000 -0.00643 -0.00710 1.85574 A3 2.28868 0.00006 0.00000 0.00146 0.00178 2.29047 A4 2.13615 -0.00060 0.00000 -0.00444 -0.00347 2.13268 A5 1.46057 -0.00007 0.00000 0.10014 0.10044 1.56101 A6 1.85986 0.00042 0.00000 0.00355 0.00256 1.86241 A7 2.28700 0.00018 0.00000 0.00108 0.00104 2.28804 A8 1.92415 -0.00018 0.00000 0.00211 0.00278 1.92693 A9 1.85287 0.00018 0.00000 -0.00007 0.00071 1.85358 A10 1.93992 0.00005 0.00000 0.01252 0.00956 1.94948 A11 1.85258 -0.00022 0.00000 -0.00799 -0.00642 1.84616 A12 1.85512 -0.00013 0.00000 -0.00247 -0.00247 1.85265 A13 1.94638 -0.00052 0.00000 -0.00081 -0.00080 1.94558 A14 1.84726 0.00098 0.00000 0.00342 0.00342 1.85068 A15 1.85293 -0.00013 0.00000 -0.06967 -0.07169 1.78124 A16 2.16005 0.00005 0.00000 -0.01788 -0.02498 2.13507 A17 0.88672 0.00010 0.00000 -0.01396 -0.01321 0.87350 A18 1.33322 -0.00004 0.00000 -0.05086 -0.04950 1.28371 A19 2.08149 0.00046 0.00000 0.00487 0.00464 2.08613 A20 2.09800 -0.00032 0.00000 -0.00613 -0.00606 2.09194 A21 2.07666 -0.00011 0.00000 0.00019 0.00019 2.07684 A22 2.08422 -0.00003 0.00000 -0.00453 -0.00527 2.07895 A23 2.07696 -0.00044 0.00000 0.00247 0.00350 2.08046 A24 2.09523 0.00050 0.00000 0.00191 0.00141 2.09664 A25 2.08583 0.00025 0.00000 0.00555 0.00521 2.09105 A26 2.02366 0.00037 0.00000 -0.00350 -0.00305 2.02061 A27 1.72211 -0.00116 0.00000 -0.00489 -0.00479 1.71732 A28 2.14707 -0.00096 0.00000 0.00506 0.00444 2.15152 A29 2.09518 -0.00037 0.00000 0.00127 0.00119 2.09637 A30 1.64425 0.00039 0.00000 -0.00404 -0.00440 1.63985 A31 1.49999 0.00025 0.00000 -0.02916 -0.02900 1.47100 A32 1.43755 -0.00006 0.00000 0.01801 0.01824 1.45579 A33 2.08265 0.00015 0.00000 -0.00486 -0.00320 2.07946 A34 2.02565 -0.00006 0.00000 0.00618 0.00617 2.03182 A35 1.72573 0.00002 0.00000 0.00064 -0.00012 1.72561 A36 2.15750 -0.00020 0.00000 -0.00995 -0.01183 2.14566 A37 2.09772 -0.00009 0.00000 -0.00371 -0.00490 2.09282 A38 1.64817 0.00005 0.00000 0.00364 0.00261 1.65078 A39 1.50163 0.00006 0.00000 0.03321 0.03261 1.53424 A40 1.42305 0.00006 0.00000 -0.02066 -0.01987 1.40318 A41 1.67754 0.00003 0.00000 -0.01139 -0.01163 1.66591 A42 1.53216 -0.00002 0.00000 -0.03796 -0.03776 1.49439 A43 2.09437 -0.00025 0.00000 -0.00863 -0.00912 2.08525 A44 1.88486 0.00006 0.00000 0.00527 0.00562 1.89048 A45 1.86867 -0.00017 0.00000 0.00302 0.00204 1.87071 A46 1.32390 -0.00008 0.00000 0.01806 0.01853 1.34243 A47 2.28065 -0.00008 0.00000 0.00656 0.00463 2.28528 A48 2.20759 0.00021 0.00000 0.00590 0.00625 2.21384 A49 1.68034 0.00007 0.00000 0.03385 0.03235 1.71269 A50 1.53064 0.00007 0.00000 0.05819 0.05766 1.58831 A51 1.88578 -0.00015 0.00000 -0.00673 -0.00686 1.87891 A52 2.09117 0.00007 0.00000 -0.00697 -0.00734 2.08384 A53 0.81076 0.00008 0.00000 -0.01686 -0.01655 0.79421 A54 0.91743 0.00005 0.00000 -0.01879 -0.01845 0.89898 A55 1.74119 -0.00014 0.00000 0.06138 0.06162 1.80281 A56 2.20042 0.00019 0.00000 -0.05324 -0.05441 2.14601 A57 1.88064 -0.00017 0.00000 -0.00174 -0.00190 1.87875 A58 2.29806 -0.00011 0.00000 -0.00476 -0.00636 2.29170 A59 1.30621 0.00017 0.00000 -0.02083 -0.02011 1.28610 A60 2.21066 0.00004 0.00000 -0.00077 -0.00033 2.21033 D1 3.05166 0.00007 0.00000 -0.03569 -0.03480 3.01686 D2 -0.11019 0.00003 0.00000 -0.02865 -0.02867 -0.13886 D3 -1.86190 0.00021 0.00000 0.03786 0.03938 -1.82252 D4 -2.24803 0.00013 0.00000 0.04493 0.04689 -2.20114 D5 2.77401 0.00019 0.00000 0.04522 0.04621 2.82022 D6 0.06129 0.00005 0.00000 0.03795 0.03837 0.09966 D7 1.25691 0.00016 0.00000 0.04581 0.04631 1.30322 D8 0.87079 0.00009 0.00000 0.05288 0.05382 0.92460 D9 -0.39035 0.00014 0.00000 0.05317 0.05313 -0.33722 D10 -3.10308 0.00001 0.00000 0.04590 0.04530 -3.05778 D11 -3.04555 -0.00005 0.00000 0.01965 0.01864 -3.02691 D12 1.75389 0.00005 0.00000 0.03431 0.03210 1.78599 D13 0.11443 -0.00005 0.00000 0.01010 0.00984 0.12427 D14 -1.76769 -0.00037 0.00000 0.12920 0.12563 -1.64206 D15 1.86382 -0.00010 0.00000 0.02473 0.02448 1.88830 D16 2.25414 -0.00005 0.00000 0.03203 0.03172 2.28586 D17 -0.07359 0.00009 0.00000 0.01500 0.01555 -0.05804 D18 -2.78892 0.00018 0.00000 0.04525 0.04451 -2.74441 D19 -1.25718 -0.00009 0.00000 0.01412 0.01465 -1.24253 D20 -0.86686 -0.00004 0.00000 0.02142 0.02190 -0.84497 D21 3.08859 0.00010 0.00000 0.00439 0.00573 3.09431 D22 0.37326 0.00019 0.00000 0.03463 0.03468 0.40795 D23 -2.77806 0.00018 0.00000 -0.10405 -0.10160 -2.87966 D24 -2.39869 0.00023 0.00000 -0.16441 -0.16530 -2.56399 D25 -2.73495 0.00019 0.00000 -0.03288 -0.03314 -2.76810 D26 -0.77103 0.00005 0.00000 -0.10728 -0.10401 -0.87504 D27 -0.39166 0.00010 0.00000 -0.16764 -0.16771 -0.55937 D28 -0.72792 0.00006 0.00000 -0.03611 -0.03555 -0.76347 D29 2.78674 -0.00003 0.00000 0.08120 0.08012 2.86686 D30 -0.76557 -0.00003 0.00000 0.07436 0.07417 -0.69140 D31 1.03752 -0.00015 0.00000 0.07781 0.07796 1.11548 D32 0.93393 -0.00010 0.00000 0.04559 0.04548 0.97941 D33 -1.48923 0.00008 0.00000 0.08288 0.08210 -1.40714 D34 1.24164 0.00009 0.00000 0.07604 0.07615 1.31779 D35 3.04473 -0.00003 0.00000 0.07949 0.07994 3.12467 D36 2.94114 0.00002 0.00000 0.04727 0.04746 2.98860 D37 -2.77915 0.00015 0.00000 0.06081 0.06109 -2.71806 D38 0.77721 -0.00038 0.00000 0.05227 0.05240 0.82961 D39 -1.03591 -0.00003 0.00000 0.05452 0.05432 -0.98158 D40 -0.93406 -0.00002 0.00000 0.02794 0.02771 -0.90635 D41 1.49393 0.00001 0.00000 0.06220 0.06248 1.55641 D42 -1.23289 -0.00052 0.00000 0.05365 0.05379 -1.17910 D43 -3.04601 -0.00017 0.00000 0.05590 0.05571 -2.99029 D44 -2.94416 -0.00016 0.00000 0.02933 0.02910 -2.91506 D45 -2.16363 -0.00017 0.00000 -0.10199 -0.10393 -2.26756 D46 -1.62937 -0.00011 0.00000 -0.09629 -0.09820 -1.72757 D47 2.28230 -0.00006 0.00000 -0.04336 -0.04342 2.23888 D48 -1.36475 0.00008 0.00000 -0.02252 -0.02429 -1.38904 D49 0.61616 -0.00016 0.00000 0.03160 0.03254 0.64871 D50 1.15042 -0.00011 0.00000 0.03729 0.03828 1.18870 D51 -1.22109 -0.00006 0.00000 0.09023 0.09305 -1.12804 D52 1.41504 0.00008 0.00000 0.11106 0.11218 1.52723 D53 -0.00145 -0.00025 0.00000 -0.02031 -0.02033 -0.02178 D54 -2.89675 -0.00047 0.00000 -0.01993 -0.01891 -2.91567 D55 2.89305 -0.00015 0.00000 -0.02597 -0.02672 2.86633 D56 -0.00225 -0.00036 0.00000 -0.02559 -0.02530 -0.02755 D57 -2.77406 -0.00093 0.00000 -0.01318 -0.01321 -2.78727 D58 -0.06437 -0.00019 0.00000 -0.00536 -0.00509 -0.06946 D59 1.72132 0.00014 0.00000 -0.00618 -0.00601 1.71530 D60 1.31029 -0.00004 0.00000 -0.00213 -0.00153 1.30875 D61 0.61702 -0.00115 0.00000 -0.00907 -0.00836 0.60866 D62 -2.95648 -0.00041 0.00000 -0.00125 -0.00024 -2.95672 D63 -1.17080 -0.00008 0.00000 -0.00207 -0.00116 -1.17196 D64 -1.58183 -0.00026 0.00000 0.00199 0.00332 -1.57851 D65 -0.61316 0.00012 0.00000 -0.00615 -0.00638 -0.61954 D66 2.95632 0.00011 0.00000 -0.00134 -0.00286 2.95346 D67 1.18056 0.00021 0.00000 -0.00425 -0.00565 1.17492 D68 1.59814 -0.00002 0.00000 0.00190 -0.00018 1.59796 D69 2.77631 -0.00002 0.00000 -0.00485 -0.00399 2.77232 D70 0.06261 -0.00004 0.00000 -0.00004 -0.00048 0.06213 D71 -1.71315 0.00007 0.00000 -0.00295 -0.00326 -1.71641 D72 -1.29557 -0.00017 0.00000 0.00321 0.00220 -1.29337 D73 0.83873 0.00018 0.00000 0.06583 0.06534 0.90407 D74 -1.09809 0.00014 0.00000 0.06369 0.06315 -1.03494 D75 2.94567 0.00032 0.00000 0.06977 0.06890 3.01458 D76 1.00885 0.00028 0.00000 0.06764 0.06671 1.07556 D77 -0.84471 0.00013 0.00000 0.06193 0.06403 -0.78068 D78 -0.41510 -0.00004 0.00000 -0.01580 -0.01566 -0.43076 D79 1.09700 -0.00005 0.00000 0.06733 0.06879 1.16579 D80 -2.94991 -0.00004 0.00000 0.06598 0.06674 -2.88317 D81 -2.52030 -0.00021 0.00000 -0.01174 -0.01294 -2.53324 D82 -1.00821 -0.00022 0.00000 0.07138 0.07151 -0.93670 D83 0.00748 -0.00009 0.00000 -0.03222 -0.03282 -0.02534 D84 -0.96583 0.00002 0.00000 -0.06755 -0.06789 -1.03372 D85 -1.79031 -0.00004 0.00000 -0.06692 -0.06570 -1.85601 D86 -1.79896 0.00002 0.00000 -0.10712 -0.10617 -1.90512 D87 2.68542 -0.00019 0.00000 -0.06723 -0.06687 2.61855 D88 1.79692 -0.00010 0.00000 -0.04172 -0.04286 1.75406 D89 0.82361 0.00001 0.00000 -0.07705 -0.07793 0.74568 D90 -0.00088 -0.00005 0.00000 -0.07643 -0.07574 -0.07662 D91 -0.00952 0.00002 0.00000 -0.11662 -0.11621 -0.12573 D92 -1.80833 -0.00019 0.00000 -0.07674 -0.07691 -1.88524 D93 1.80579 -0.00010 0.00000 -0.07766 -0.07863 1.72716 D94 0.83248 0.00000 0.00000 -0.11299 -0.11370 0.71878 D95 0.00800 -0.00005 0.00000 -0.11236 -0.11151 -0.10351 D96 -0.00065 0.00001 0.00000 -0.15256 -0.15198 -0.15263 D97 -1.79945 -0.00020 0.00000 -0.11267 -0.11269 -1.91214 D98 -2.66967 -0.00009 0.00000 -0.03550 -0.03653 -2.70620 D99 2.64021 0.00002 0.00000 -0.07083 -0.07160 2.56861 D100 1.81573 -0.00004 0.00000 -0.07020 -0.06941 1.74632 D101 1.80708 0.00003 0.00000 -0.11040 -0.10988 1.69720 D102 0.00827 -0.00018 0.00000 -0.07051 -0.07058 -0.06231 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.232781 0.001800 NO RMS Displacement 0.056738 0.001200 NO Predicted change in Energy=-2.205823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974584 -0.553700 2.765957 2 6 0 2.101473 1.689513 3.207164 3 8 0 1.635114 0.722497 2.318145 4 8 0 1.829435 2.844875 3.089526 5 8 0 1.576468 -1.542483 2.237088 6 6 0 4.783838 1.550875 2.026874 7 6 0 4.599589 0.041504 1.638213 8 1 0 3.997926 2.182786 1.637239 9 1 0 5.706236 1.902237 1.576264 10 1 0 3.664171 -0.124743 1.127388 11 1 0 5.379690 -0.227577 0.934321 12 6 0 5.581171 -0.547156 3.862992 13 1 0 5.957126 -1.303156 4.525298 14 6 0 5.669871 0.796679 4.231643 15 1 0 6.095858 1.049990 5.183479 16 6 0 4.761175 -0.897634 2.823752 17 1 0 4.545865 -1.932127 2.632629 18 6 0 4.960194 1.732941 3.523930 19 1 0 4.879174 2.736561 3.895697 20 6 0 2.875532 -0.361917 3.926439 21 1 0 3.029222 -1.164941 4.608888 22 6 0 2.937469 0.981439 4.207595 23 1 0 3.096210 1.422528 5.159440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289709 0.000000 3 O 1.394438 1.393903 0.000000 4 O 3.417028 1.192772 2.266556 0.000000 5 O 1.189912 3.415037 2.267189 4.476557 0.000000 6 C 3.587114 2.933835 3.268869 3.395904 4.460972 7 C 2.918343 3.379072 3.116756 4.199876 3.465101 8 H 3.585565 2.510880 2.859887 2.692555 4.483404 9 H 4.623010 3.962247 4.303046 4.267097 5.418281 10 H 2.392408 3.171595 2.500557 4.004357 2.756796 11 H 3.880205 4.425805 4.103590 5.166157 4.229737 12 C 3.769747 4.188209 4.423792 5.116605 4.435300 13 H 4.417873 5.055651 5.258762 6.025400 4.948065 14 C 4.198441 3.818400 4.466121 4.499832 5.119168 15 H 5.039953 4.502213 5.311838 5.080219 5.985568 16 C 2.808331 3.730195 3.557067 4.761525 3.301873 17 H 2.920501 4.406974 3.952012 5.514300 3.020860 18 C 3.836289 2.876545 3.678460 3.350635 4.882004 19 H 4.531972 3.047296 4.131470 3.156351 5.654120 20 C 1.481622 2.307572 2.302434 3.475379 2.436229 21 H 2.209585 3.312620 3.279247 4.452704 2.806860 22 C 2.315625 1.483617 2.309372 2.439305 3.479282 23 H 3.300346 2.207299 3.270750 2.812888 4.431822 6 7 8 9 10 6 C 0.000000 7 C 1.569460 0.000000 8 H 1.081104 2.224205 0.000000 9 H 1.085045 2.165833 1.732267 0.000000 10 H 2.206904 1.078697 2.386636 2.912073 0.000000 11 H 2.170622 1.084632 2.865871 2.248296 1.729409 12 C 2.899793 2.501932 3.861765 3.353252 3.367024 13 H 3.970418 3.462120 4.932661 4.362831 4.265219 14 C 2.492964 2.905455 3.383434 2.876564 3.808970 15 H 3.454915 3.978036 4.273215 3.726947 4.872882 16 C 2.575019 1.521050 3.388120 3.207592 2.162969 17 H 3.543285 2.210649 4.268905 4.143032 2.511927 18 C 1.518362 2.558695 2.165161 2.092520 3.297587 19 H 2.215274 3.526717 2.486744 2.599980 4.162551 20 C 3.302840 2.893285 3.602183 4.320024 2.917686 21 H 4.137768 3.570220 4.579996 5.076494 3.688633 22 C 2.913568 3.201225 3.028949 3.929102 3.352523 23 H 3.560552 4.070186 3.714429 4.458868 4.355924 11 12 13 14 15 11 H 0.000000 12 C 2.952938 0.000000 13 H 3.792811 1.073092 0.000000 14 C 3.464915 1.396304 2.139640 0.000000 15 H 4.494488 2.135290 2.447396 1.073137 0.000000 16 C 2.097972 1.369397 2.118963 2.382977 3.338102 17 H 2.546567 2.122215 2.443247 3.356578 4.219281 18 C 3.275009 2.387346 3.348806 1.371527 2.123737 19 H 4.219760 3.358075 4.228202 2.121604 2.446064 20 C 3.904052 2.712715 3.277314 3.040366 3.734184 21 H 4.461591 2.729553 2.932356 3.311087 3.826269 22 C 4.259165 3.073193 3.799821 2.738747 3.306429 23 H 5.078263 3.425706 4.002041 2.806461 3.022788 16 17 18 19 20 16 C 0.000000 17 H 1.073807 0.000000 18 C 2.729429 3.794576 0.000000 19 H 3.790827 4.847998 1.073326 0.000000 20 C 2.249125 2.632398 2.982660 3.690000 0.000000 21 H 2.501564 2.606603 3.647397 4.376378 1.064990 22 C 2.961730 3.681891 2.263530 2.635897 1.373860 23 H 3.689268 4.442970 2.499137 2.550038 2.180191 21 22 23 21 H 0.000000 22 C 2.185498 0.000000 23 H 2.646241 1.061022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497230 1.102794 -0.185021 2 6 0 -1.384290 -1.183898 -0.217441 3 8 0 -1.961506 -0.075113 0.399308 4 8 0 -1.718960 -2.299665 0.039008 5 8 0 -1.942709 2.170989 0.091381 6 6 0 1.050137 -0.871560 1.389854 7 6 0 0.860667 0.683651 1.482722 8 1 0 0.182967 -1.420320 1.729949 9 1 0 1.863356 -1.149708 2.052147 10 1 0 -0.142977 0.943408 1.780739 11 1 0 1.513992 1.061363 2.261777 12 6 0 2.243389 0.875120 -0.593593 13 1 0 2.760657 1.503558 -1.292897 14 6 0 2.341993 -0.512668 -0.711854 15 1 0 2.919246 -0.928551 -1.515249 16 6 0 1.267096 1.405382 0.206982 17 1 0 1.063008 2.459310 0.181546 18 6 0 1.481280 -1.307814 0.000889 19 1 0 1.427177 -2.359302 -0.207615 20 6 0 -0.413503 0.707462 -1.114781 21 1 0 -0.109357 1.380909 -1.881702 22 6 0 -0.356688 -0.664686 -1.153161 23 1 0 -0.049768 -1.263055 -1.973845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033532 0.8971556 0.6838152 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6599580817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603135919 A.U. after 15 cycles Convg = 0.5173D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387905 0.002361897 0.002409098 2 6 0.000146133 0.002426269 0.000596960 3 8 -0.002228908 0.000297834 -0.001810104 4 8 0.001297464 -0.002707738 -0.000091639 5 8 -0.000296641 -0.001527724 -0.001196085 6 6 0.001856093 -0.004642719 0.000331070 7 6 -0.000894904 0.003034929 -0.001110118 8 1 -0.001104067 -0.002685308 0.001051642 9 1 -0.000145979 0.000339755 -0.000109870 10 1 0.000584895 0.000618621 -0.000117134 11 1 0.000187134 0.000537456 0.000145934 12 6 0.000871092 0.000312175 0.000942675 13 1 0.000140032 0.000258453 0.000330272 14 6 -0.000378575 0.000468420 0.000663241 15 1 0.000240838 0.000410979 -0.000102630 16 6 -0.001111111 0.002213175 -0.002195563 17 1 -0.000397482 -0.000134998 0.000090845 18 6 -0.001086341 -0.000851536 0.000661695 19 1 0.000379993 0.000521490 -0.000222954 20 6 0.001398406 -0.003292207 0.000169332 21 1 -0.001359162 0.001648295 0.000041183 22 6 -0.000892935 -0.000278062 -0.002246271 23 1 0.001406120 0.000670543 0.001768421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642719 RMS 0.001391979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003443497 RMS 0.001100656 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04964 0.00057 0.00139 0.00373 0.00728 Eigenvalues --- 0.00818 0.00951 0.01300 0.01320 0.01518 Eigenvalues --- 0.01712 0.01821 0.02133 0.02255 0.02656 Eigenvalues --- 0.02686 0.03261 0.03423 0.03589 0.04050 Eigenvalues --- 0.04658 0.05054 0.05300 0.06081 0.06307 Eigenvalues --- 0.06738 0.07016 0.08161 0.08496 0.09324 Eigenvalues --- 0.11902 0.14017 0.14204 0.14368 0.16760 Eigenvalues --- 0.17582 0.19127 0.20188 0.20545 0.22119 Eigenvalues --- 0.23149 0.24716 0.25475 0.29015 0.29877 Eigenvalues --- 0.30594 0.31333 0.32582 0.33167 0.39632 Eigenvalues --- 0.40145 0.40237 0.40330 0.40811 0.42750 Eigenvalues --- 0.43510 0.46475 0.51986 0.56691 0.58785 Eigenvalues --- 0.66266 0.80075 1.54058 Eigenvectors required to have negative eigenvalues: R26 R22 R28 R24 R23 1 -0.42073 -0.41791 -0.29324 -0.26556 -0.24145 R27 D57 D69 D87 D38 1 -0.23480 0.13691 -0.12924 -0.11872 0.10921 RFO step: Lambda0=1.879583198D-05 Lambda=-8.79474855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02442164 RMS(Int)= 0.00063887 Iteration 2 RMS(Cart)= 0.00055023 RMS(Int)= 0.00026739 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00026739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 -0.00103 0.00000 -0.00097 -0.00108 2.63403 R2 2.24861 0.00190 0.00000 0.00258 0.00258 2.25119 R3 2.79986 -0.00045 0.00000 0.00184 0.00174 2.80160 R4 2.63409 -0.00016 0.00000 0.00539 0.00542 2.63951 R5 2.25401 -0.00340 0.00000 -0.00621 -0.00589 2.24812 R6 4.74487 -0.00086 0.00000 -0.04974 -0.04937 4.69550 R7 2.80363 0.00053 0.00000 -0.00597 -0.00574 2.79789 R8 5.08819 0.00095 0.00000 0.02944 0.02946 5.11765 R9 2.04299 0.00148 0.00000 -0.00603 -0.00563 2.03736 R10 2.05044 0.00003 0.00000 -0.00006 -0.00006 2.05037 R11 2.86929 0.00093 0.00000 -0.00315 -0.00283 2.86646 R12 2.03844 -0.00055 0.00000 -0.00033 -0.00033 2.03811 R13 2.04966 -0.00009 0.00000 0.00004 0.00004 2.04969 R14 2.87437 0.00344 0.00000 -0.00121 -0.00121 2.87316 R15 5.72388 -0.00252 0.00000 -0.07142 -0.07241 5.65147 R16 2.02785 0.00007 0.00000 0.00014 0.00014 2.02799 R17 2.63863 -0.00271 0.00000 -0.00011 0.00010 2.63873 R18 2.58778 0.00123 0.00000 0.00686 0.00683 2.59462 R19 2.02794 0.00010 0.00000 -0.00015 -0.00015 2.02778 R20 2.59181 -0.00254 0.00000 -0.00436 -0.00412 2.58769 R21 2.02920 0.00162 0.00000 0.00021 0.00035 2.02955 R22 4.25023 -0.00072 0.00000 -0.02904 -0.02914 4.22109 R23 4.72727 0.00112 0.00000 -0.01081 -0.01063 4.71664 R24 4.97451 -0.00141 0.00000 -0.04643 -0.04650 4.92801 R25 2.02829 0.00040 0.00000 0.00108 0.00116 2.02945 R26 4.27745 0.00003 0.00000 0.03764 0.03740 4.31485 R27 4.72268 0.00003 0.00000 0.01171 0.01182 4.73450 R28 4.98112 -0.00030 0.00000 0.05079 0.05083 5.03195 R29 2.01254 -0.00183 0.00000 -0.00553 -0.00556 2.00698 R30 2.59622 -0.00129 0.00000 0.00229 0.00213 2.59835 R31 2.00504 0.00191 0.00000 0.00742 0.00762 2.01267 A1 2.13687 -0.00072 0.00000 -0.00226 -0.00223 2.13464 A2 1.85574 0.00122 0.00000 0.00744 0.00735 1.86309 A3 2.29047 -0.00051 0.00000 -0.00527 -0.00523 2.28523 A4 2.13268 -0.00106 0.00000 -0.00299 -0.00270 2.12998 A5 1.56101 -0.00142 0.00000 -0.03867 -0.03832 1.52268 A6 1.86241 0.00134 0.00000 0.00165 0.00138 1.86380 A7 2.28804 -0.00029 0.00000 0.00130 0.00127 2.28931 A8 1.92693 -0.00165 0.00000 -0.00531 -0.00515 1.92177 A9 1.85358 -0.00039 0.00000 0.00192 0.00190 1.85548 A10 1.94948 -0.00107 0.00000 -0.00550 -0.00593 1.94355 A11 1.84616 0.00042 0.00000 0.00173 0.00220 1.84836 A12 1.85265 -0.00031 0.00000 0.00100 0.00100 1.85366 A13 1.94558 0.00121 0.00000 0.00186 0.00186 1.94743 A14 1.85068 0.00033 0.00000 -0.00012 -0.00012 1.85055 A15 1.78124 0.00106 0.00000 0.04970 0.04934 1.83058 A16 2.13507 0.00008 0.00000 0.02724 0.02571 2.16077 A17 0.87350 -0.00037 0.00000 0.00399 0.00402 0.87752 A18 1.28371 0.00055 0.00000 0.03640 0.03679 1.32051 A19 2.08613 0.00053 0.00000 -0.00255 -0.00251 2.08362 A20 2.09194 0.00104 0.00000 0.00202 0.00208 2.09401 A21 2.07684 -0.00141 0.00000 0.00171 0.00159 2.07843 A22 2.07895 0.00190 0.00000 0.00767 0.00757 2.08652 A23 2.08046 -0.00271 0.00000 -0.00782 -0.00768 2.07279 A24 2.09664 0.00101 0.00000 0.00194 0.00186 2.09850 A25 2.09105 -0.00085 0.00000 -0.00007 -0.00036 2.09069 A26 2.02061 0.00189 0.00000 0.00286 0.00287 2.02348 A27 1.71732 -0.00028 0.00000 0.01457 0.01462 1.73194 A28 2.15152 -0.00064 0.00000 0.01259 0.01245 2.16397 A29 2.09637 -0.00111 0.00000 -0.00635 -0.00613 2.09023 A30 1.63985 0.00127 0.00000 0.00559 0.00554 1.64539 A31 1.47100 0.00069 0.00000 0.01261 0.01269 1.48369 A32 1.45579 -0.00031 0.00000 -0.01964 -0.01958 1.43621 A33 2.07946 -0.00120 0.00000 0.00235 0.00254 2.08199 A34 2.03182 0.00113 0.00000 -0.00434 -0.00440 2.02742 A35 1.72561 -0.00079 0.00000 -0.01058 -0.01073 1.71487 A36 2.14566 -0.00007 0.00000 -0.00467 -0.00527 2.14039 A37 2.09282 -0.00025 0.00000 0.00555 0.00547 2.09830 A38 1.65078 0.00178 0.00000 -0.00682 -0.00702 1.64376 A39 1.53424 0.00102 0.00000 -0.02201 -0.02205 1.51219 A40 1.40318 -0.00023 0.00000 0.02183 0.02208 1.42526 A41 1.66591 0.00021 0.00000 0.01364 0.01348 1.67939 A42 1.49439 -0.00028 0.00000 0.02126 0.02123 1.51562 A43 2.08525 -0.00013 0.00000 0.00073 0.00043 2.08568 A44 1.89048 0.00023 0.00000 -0.00690 -0.00687 1.88362 A45 1.87071 -0.00204 0.00000 0.00420 0.00413 1.87484 A46 1.34243 0.00128 0.00000 -0.00212 -0.00199 1.34044 A47 2.28528 -0.00152 0.00000 0.00982 0.00963 2.29491 A48 2.21384 0.00005 0.00000 -0.00611 -0.00625 2.20759 A49 1.71269 0.00057 0.00000 -0.00146 -0.00189 1.71080 A50 1.58831 0.00008 0.00000 -0.01460 -0.01469 1.57362 A51 1.87891 -0.00105 0.00000 0.00499 0.00505 1.88396 A52 2.08384 0.00021 0.00000 0.00793 0.00772 2.09156 A53 0.79421 0.00052 0.00000 0.00713 0.00701 0.80122 A54 0.89898 0.00065 0.00000 0.00528 0.00520 0.90419 A55 1.80281 -0.00242 0.00000 -0.03348 -0.03348 1.76933 A56 2.14601 0.00086 0.00000 0.01877 0.01823 2.16424 A57 1.87875 -0.00075 0.00000 -0.00720 -0.00724 1.87151 A58 2.29170 -0.00052 0.00000 -0.01031 -0.01066 2.28104 A59 1.28610 -0.00014 0.00000 0.00313 0.00334 1.28944 A60 2.21033 0.00122 0.00000 -0.00082 -0.00093 2.20941 D1 3.01686 0.00136 0.00000 0.01901 0.01912 3.03598 D2 -0.13886 0.00062 0.00000 0.01317 0.01311 -0.12574 D3 -1.82252 0.00198 0.00000 -0.02099 -0.02070 -1.84322 D4 -2.20114 0.00160 0.00000 -0.02990 -0.02964 -2.23078 D5 2.82022 0.00024 0.00000 -0.04034 -0.04021 2.78001 D6 0.09966 -0.00009 0.00000 -0.01272 -0.01262 0.08704 D7 1.30322 0.00115 0.00000 -0.02749 -0.02737 1.27585 D8 0.92460 0.00077 0.00000 -0.03640 -0.03631 0.88829 D9 -0.33722 -0.00060 0.00000 -0.04684 -0.04688 -0.38410 D10 -3.05778 -0.00092 0.00000 -0.01923 -0.01929 -3.07707 D11 -3.02691 -0.00123 0.00000 -0.01279 -0.01292 -3.03983 D12 1.78599 -0.00209 0.00000 -0.03165 -0.03222 1.75377 D13 0.12427 -0.00075 0.00000 -0.00894 -0.00893 0.11534 D14 -1.64206 -0.00220 0.00000 -0.06065 -0.06167 -1.70372 D15 1.88830 -0.00034 0.00000 -0.00692 -0.00705 1.88125 D16 2.28586 -0.00034 0.00000 -0.01635 -0.01660 2.26927 D17 -0.05804 0.00054 0.00000 0.00008 0.00017 -0.05787 D18 -2.74441 -0.00049 0.00000 -0.02261 -0.02284 -2.76724 D19 -1.24253 0.00020 0.00000 -0.00257 -0.00253 -1.24506 D20 -0.84497 0.00020 0.00000 -0.01200 -0.01208 -0.85704 D21 3.09431 0.00108 0.00000 0.00443 0.00469 3.09900 D22 0.40795 0.00005 0.00000 -0.01826 -0.01832 0.38963 D23 -2.87966 0.00030 0.00000 0.04028 0.04067 -2.83899 D24 -2.56399 0.00032 0.00000 0.07028 0.07041 -2.49358 D25 -2.76810 -0.00014 0.00000 0.00904 0.00904 -2.75905 D26 -0.87504 0.00003 0.00000 0.04067 0.04138 -0.83366 D27 -0.55937 0.00005 0.00000 0.07067 0.07111 -0.48825 D28 -0.76347 -0.00041 0.00000 0.00942 0.00975 -0.75373 D29 2.86686 0.00134 0.00000 -0.05867 -0.05878 2.80808 D30 -0.69140 0.00052 0.00000 -0.04849 -0.04839 -0.73979 D31 1.11548 0.00003 0.00000 -0.04498 -0.04481 1.07067 D32 0.97941 0.00097 0.00000 -0.02539 -0.02537 0.95404 D33 -1.40714 0.00058 0.00000 -0.05815 -0.05824 -1.46538 D34 1.31779 -0.00024 0.00000 -0.04797 -0.04785 1.26994 D35 3.12467 -0.00072 0.00000 -0.04446 -0.04426 3.08040 D36 2.98860 0.00021 0.00000 -0.02487 -0.02483 2.96377 D37 -2.71806 -0.00023 0.00000 -0.02985 -0.02986 -2.74792 D38 0.82961 0.00018 0.00000 -0.01924 -0.01924 0.81036 D39 -0.98158 0.00090 0.00000 -0.01446 -0.01451 -0.99610 D40 -0.90635 -0.00043 0.00000 -0.00264 -0.00256 -0.90891 D41 1.55641 -0.00066 0.00000 -0.03191 -0.03191 1.52450 D42 -1.17910 -0.00025 0.00000 -0.02129 -0.02130 -1.20040 D43 -2.99029 0.00047 0.00000 -0.01652 -0.01657 -3.00686 D44 -2.91506 -0.00086 0.00000 -0.00469 -0.00462 -2.91968 D45 -2.26756 0.00107 0.00000 0.04448 0.04386 -2.22370 D46 -1.72757 0.00093 0.00000 0.03528 0.03481 -1.69276 D47 2.23888 -0.00020 0.00000 0.02237 0.02207 2.26095 D48 -1.38904 -0.00060 0.00000 -0.00825 -0.00895 -1.39799 D49 0.64871 0.00050 0.00000 -0.01863 -0.01820 0.63050 D50 1.18870 0.00036 0.00000 -0.02783 -0.02725 1.16145 D51 -1.12804 -0.00077 0.00000 -0.04074 -0.03999 -1.16803 D52 1.52723 -0.00117 0.00000 -0.07136 -0.07101 1.45622 D53 -0.02178 -0.00004 0.00000 0.01312 0.01311 -0.00868 D54 -2.91567 -0.00109 0.00000 0.00479 0.00486 -2.91081 D55 2.86633 0.00082 0.00000 0.01860 0.01854 2.88488 D56 -0.02755 -0.00022 0.00000 0.01027 0.01030 -0.01725 D57 -2.78727 -0.00050 0.00000 0.00967 0.00967 -2.77760 D58 -0.06946 -0.00022 0.00000 0.00081 0.00081 -0.06865 D59 1.71530 -0.00077 0.00000 -0.01070 -0.01070 1.70460 D60 1.30875 0.00007 0.00000 -0.01322 -0.01317 1.29558 D61 0.60866 -0.00129 0.00000 0.00485 0.00488 0.61354 D62 -2.95672 -0.00101 0.00000 -0.00400 -0.00398 -2.96070 D63 -1.17196 -0.00156 0.00000 -0.01552 -0.01549 -1.18745 D64 -1.57851 -0.00072 0.00000 -0.01804 -0.01796 -1.59647 D65 -0.61954 0.00117 0.00000 0.00936 0.00949 -0.61005 D66 2.95346 0.00170 0.00000 0.00124 0.00108 2.95454 D67 1.17492 0.00104 0.00000 -0.00648 -0.00662 1.16830 D68 1.59796 0.00131 0.00000 -0.01015 -0.01050 1.58746 D69 2.77232 -0.00001 0.00000 0.00014 0.00038 2.77269 D70 0.06213 0.00052 0.00000 -0.00798 -0.00803 0.05410 D71 -1.71641 -0.00013 0.00000 -0.01570 -0.01574 -1.73214 D72 -1.29337 0.00013 0.00000 -0.01938 -0.01961 -1.31298 D73 0.90407 0.00234 0.00000 -0.02512 -0.02519 0.87887 D74 -1.03494 0.00247 0.00000 -0.02369 -0.02380 -1.05875 D75 3.01458 0.00170 0.00000 -0.02154 -0.02173 2.99285 D76 1.07556 0.00182 0.00000 -0.02010 -0.02034 1.05523 D77 -0.78068 -0.00196 0.00000 -0.03371 -0.03335 -0.81404 D78 -0.43076 -0.00051 0.00000 0.00796 0.00806 -0.42270 D79 1.16579 -0.00309 0.00000 -0.03088 -0.03063 1.13516 D80 -2.88317 -0.00099 0.00000 -0.03262 -0.03252 -2.91569 D81 -2.53324 0.00047 0.00000 0.00905 0.00890 -2.52434 D82 -0.93670 -0.00212 0.00000 -0.02979 -0.02979 -0.96649 D83 -0.02534 -0.00023 0.00000 0.00792 0.00777 -0.01756 D84 -1.03372 -0.00013 0.00000 0.01058 0.01059 -1.02313 D85 -1.85601 -0.00013 0.00000 0.01048 0.01085 -1.84516 D86 -1.90512 0.00105 0.00000 0.03055 0.03049 -1.87464 D87 2.61855 0.00049 0.00000 0.03587 0.03586 2.65441 D88 1.75406 -0.00074 0.00000 0.02224 0.02188 1.77594 D89 0.74568 -0.00063 0.00000 0.02491 0.02470 0.77037 D90 -0.07662 -0.00063 0.00000 0.02480 0.02495 -0.05166 D91 -0.12573 0.00055 0.00000 0.04488 0.04459 -0.08114 D92 -1.88524 -0.00001 0.00000 0.05019 0.04997 -1.83528 D93 1.72716 -0.00116 0.00000 0.03633 0.03628 1.76344 D94 0.71878 -0.00105 0.00000 0.03900 0.03910 0.75788 D95 -0.10351 -0.00105 0.00000 0.03890 0.03936 -0.06416 D96 -0.15263 0.00012 0.00000 0.05897 0.05900 -0.09363 D97 -1.91214 -0.00044 0.00000 0.06428 0.06437 -1.84777 D98 -2.70620 -0.00054 0.00000 0.03605 0.03579 -2.67041 D99 2.56861 -0.00043 0.00000 0.03872 0.03860 2.60721 D100 1.74632 -0.00043 0.00000 0.03861 0.03886 1.78517 D101 1.69720 0.00074 0.00000 0.05868 0.05850 1.75570 D102 -0.06231 0.00018 0.00000 0.06400 0.06387 0.00156 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.127771 0.001800 NO RMS Displacement 0.024556 0.001200 NO Predicted change in Energy=-4.861851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971171 -0.530255 2.745806 2 6 0 2.092752 1.700068 3.239228 3 8 0 1.616876 0.752216 2.330339 4 8 0 1.823675 2.855090 3.145441 5 8 0 1.586006 -1.509530 2.187403 6 6 0 4.776604 1.526447 2.022933 7 6 0 4.619027 0.030085 1.633331 8 1 0 3.955103 2.115173 1.647581 9 1 0 5.672032 1.916654 1.550497 10 1 0 3.700040 -0.149606 1.098185 11 1 0 5.421783 -0.237212 0.954654 12 6 0 5.575780 -0.539148 3.876437 13 1 0 5.944417 -1.290344 4.548374 14 6 0 5.676133 0.807322 4.232466 15 1 0 6.112651 1.074182 5.175699 16 6 0 4.757772 -0.894299 2.832459 17 1 0 4.540597 -1.930873 2.654112 18 6 0 4.969030 1.733502 3.513229 19 1 0 4.889409 2.745094 3.864928 20 6 0 2.873710 -0.367845 3.910700 21 1 0 3.005186 -1.176011 4.587109 22 6 0 2.934371 0.971562 4.215486 23 1 0 3.123263 1.396718 5.173561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287485 0.000000 3 O 1.393868 1.396768 0.000000 4 O 3.412041 1.189653 2.264782 0.000000 5 O 1.191279 3.415355 2.266468 4.474844 0.000000 6 C 3.552889 2.951708 3.267692 3.427113 4.407281 7 C 2.926212 3.427800 3.165470 4.252190 3.446248 8 H 3.484303 2.484753 2.791256 2.708144 4.363771 9 H 4.594834 3.963580 4.290497 4.270171 5.370288 10 H 2.418374 3.254034 2.582839 4.091479 2.739513 11 H 3.898823 4.478257 4.165189 5.225731 4.225122 12 C 3.777779 4.189464 4.441955 5.112094 4.439907 13 H 4.428732 5.048936 5.274404 6.011103 4.961650 14 C 4.210227 3.824152 4.483156 4.496266 5.126327 15 H 5.062653 4.505690 5.330265 5.068421 6.007995 16 C 2.811615 3.741461 3.581670 4.771247 3.294648 17 H 2.927813 4.417922 3.981449 5.525261 3.020754 18 C 3.834148 2.889492 3.687694 3.359536 4.870310 19 H 4.527301 3.050388 4.127468 3.150949 5.641665 20 C 1.482542 2.310202 2.309049 3.474982 2.435442 21 H 2.208299 3.304716 3.276961 4.441187 2.807828 22 C 2.311529 1.480581 2.310342 2.434403 3.476640 23 H 3.306741 2.212604 3.281539 2.815857 4.441461 6 7 8 9 10 6 C 0.000000 7 C 1.554259 0.000000 8 H 1.078124 2.188284 0.000000 9 H 1.085011 2.162134 1.731093 0.000000 10 H 2.196203 1.078521 2.344380 2.891846 0.000000 11 H 2.160549 1.084652 2.857449 2.248731 1.729936 12 C 2.888052 2.504183 3.826201 3.383819 3.374735 13 H 3.959287 3.463765 4.895867 4.398443 4.271103 14 C 2.491652 2.911542 3.369577 2.902343 3.826797 15 H 3.453911 3.983645 4.264539 3.747799 4.893310 16 C 2.552586 1.520409 3.332436 3.221918 2.163578 17 H 3.522378 2.212126 4.210272 4.159516 2.510051 18 C 1.516866 2.560889 2.157397 2.092863 3.314947 19 H 2.211508 3.524827 2.487238 2.579807 4.177171 20 C 3.282227 2.896703 3.529376 4.315102 2.939506 21 H 4.125069 3.575465 4.513873 5.088974 3.702556 22 C 2.917020 3.223657 2.990631 3.935754 3.400123 23 H 3.560453 4.078998 3.693327 4.460174 4.396872 11 12 13 14 15 11 H 0.000000 12 C 2.941377 0.000000 13 H 3.781146 1.073167 0.000000 14 C 3.449608 1.396356 2.138219 0.000000 15 H 4.473732 2.139894 2.452106 1.073057 0.000000 16 C 2.097338 1.373012 2.123522 2.387241 3.346848 17 H 2.556000 2.121929 2.443198 3.358327 4.226123 18 C 3.261136 2.380128 3.341639 1.369345 2.122823 19 H 4.200865 3.355218 4.226689 2.123436 2.450794 20 C 3.904863 2.707712 3.269079 3.055835 3.764360 21 H 4.462737 2.742007 2.941709 3.345645 3.881513 22 C 4.275673 3.061739 3.779870 2.746730 3.321748 23 H 5.074653 3.383038 3.945893 2.783917 3.006738 16 17 18 19 20 16 C 0.000000 17 H 1.073992 0.000000 18 C 2.722759 3.788045 0.000000 19 H 3.785300 4.842769 1.073941 0.000000 20 C 2.233707 2.607793 2.993995 3.708844 0.000000 21 H 2.495940 2.581430 3.670853 4.409864 1.062048 22 C 2.952794 3.666331 2.283321 2.662795 1.374985 23 H 3.660756 4.407870 2.505390 2.578742 2.184211 21 22 23 21 H 0.000000 22 C 2.180639 0.000000 23 H 2.641363 1.065057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487453 1.106991 -0.191606 2 6 0 -1.405067 -1.178912 -0.212737 3 8 0 -1.978556 -0.058882 0.393566 4 8 0 -1.749523 -2.286165 0.052996 5 8 0 -1.909181 2.185699 0.087103 6 6 0 1.032352 -0.816891 1.412228 7 6 0 0.892178 0.729988 1.469100 8 1 0 0.127017 -1.302243 1.739572 9 1 0 1.809319 -1.121665 2.105542 10 1 0 -0.094438 1.031235 1.783819 11 1 0 1.578429 1.112405 2.216955 12 6 0 2.253627 0.818788 -0.630781 13 1 0 2.774095 1.412549 -1.357588 14 6 0 2.339959 -0.573429 -0.694717 15 1 0 2.918207 -1.032581 -1.473345 16 6 0 1.287642 1.392045 0.158783 17 1 0 1.100218 2.447341 0.090362 18 6 0 1.468838 -1.322514 0.050351 19 1 0 1.395893 -2.382365 -0.106950 20 6 0 -0.406750 0.696608 -1.119830 21 1 0 -0.115564 1.349877 -1.904940 22 6 0 -0.367952 -0.677636 -1.142917 23 1 0 -0.039330 -1.290001 -1.949987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2050787 0.8937478 0.6827389 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4359167114 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603402480 A.U. after 13 cycles Convg = 0.5582D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005636 -0.000782797 -0.000968559 2 6 0.001322714 -0.001760657 0.000087128 3 8 0.000273769 -0.000548551 0.000342058 4 8 -0.000360476 0.003090930 -0.000362735 5 8 0.000092302 0.000096447 0.000188874 6 6 -0.000912345 0.002190459 -0.001308656 7 6 0.001333552 -0.002294298 0.001401088 8 1 -0.000962003 0.001422675 0.000367051 9 1 -0.000047381 -0.000037980 -0.000175026 10 1 -0.000159718 0.000264966 0.000142610 11 1 0.000049038 -0.000036995 0.000054891 12 6 0.000282338 -0.000494918 -0.000842850 13 1 -0.000156934 -0.000110518 -0.000029707 14 6 -0.000242818 -0.000121266 0.000031653 15 1 -0.000111952 -0.000187850 0.000097205 16 6 0.000198741 -0.000952412 0.000702247 17 1 0.000030733 -0.000111604 -0.000269708 18 6 -0.001810880 -0.000431043 0.000282009 19 1 0.000190833 -0.000112381 -0.000084281 20 6 0.000422004 0.002036263 -0.000684805 21 1 -0.000132488 -0.000792191 0.000860746 22 6 0.001235328 0.000180851 0.001533455 23 1 -0.000528721 -0.000507130 -0.001364687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090930 RMS 0.000894260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003229399 RMS 0.000652532 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04964 -0.00006 0.00175 0.00493 0.00686 Eigenvalues --- 0.00771 0.00961 0.01302 0.01367 0.01515 Eigenvalues --- 0.01710 0.01839 0.02145 0.02269 0.02659 Eigenvalues --- 0.02691 0.03269 0.03442 0.03599 0.04105 Eigenvalues --- 0.04643 0.05044 0.05309 0.06176 0.06320 Eigenvalues --- 0.06753 0.07100 0.08186 0.08498 0.09326 Eigenvalues --- 0.11928 0.14028 0.14238 0.14382 0.16813 Eigenvalues --- 0.17638 0.19134 0.20221 0.20539 0.22158 Eigenvalues --- 0.23200 0.24796 0.25519 0.29088 0.29868 Eigenvalues --- 0.30626 0.31385 0.32650 0.33297 0.39634 Eigenvalues --- 0.40146 0.40237 0.40336 0.40814 0.42790 Eigenvalues --- 0.43538 0.46539 0.52027 0.56828 0.59129 Eigenvalues --- 0.66281 0.80571 1.54743 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.42774 -0.41222 -0.28173 -0.27675 -0.24693 R27 D57 D69 D87 D99 1 -0.22927 0.13665 -0.12967 -0.11648 0.11090 RFO step: Lambda0=3.620816581D-06 Lambda=-8.26602451D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.04625783 RMS(Int)= 0.00167379 Iteration 2 RMS(Cart)= 0.00137847 RMS(Int)= 0.00056531 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00056530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 0.00074 0.00000 0.00208 0.00154 2.63557 R2 2.25119 -0.00020 0.00000 -0.00118 -0.00118 2.25001 R3 2.80160 0.00033 0.00000 0.00345 0.00319 2.80479 R4 2.63951 0.00085 0.00000 0.00290 0.00278 2.64229 R5 2.24812 0.00323 0.00000 0.01278 0.01235 2.26046 R6 4.69550 -0.00053 0.00000 -0.18382 -0.18357 4.51193 R7 2.79789 -0.00021 0.00000 -0.00293 -0.00252 2.79538 R8 5.11765 -0.00093 0.00000 -0.07515 -0.07409 5.04356 R9 2.03736 -0.00081 0.00000 0.00229 0.00273 2.04009 R10 2.05037 0.00002 0.00000 -0.00076 -0.00076 2.04962 R11 2.86646 0.00043 0.00000 0.00214 0.00195 2.86841 R12 2.03811 0.00002 0.00000 0.00056 0.00056 2.03867 R13 2.04969 0.00001 0.00000 -0.00003 -0.00003 2.04967 R14 2.87316 -0.00263 0.00000 -0.00877 -0.00877 2.86439 R15 5.65147 0.00135 0.00000 -0.12629 -0.12797 5.52350 R16 2.02799 0.00000 0.00000 -0.00009 -0.00009 2.02790 R17 2.63873 0.00136 0.00000 0.00224 0.00296 2.64169 R18 2.59462 -0.00110 0.00000 -0.00897 -0.00866 2.58596 R19 2.02778 -0.00001 0.00000 0.00031 0.00031 2.02809 R20 2.58769 0.00176 0.00000 0.00002 0.00043 2.58811 R21 2.02955 -0.00057 0.00000 -0.00019 0.00031 2.02986 R22 4.22109 0.00071 0.00000 0.00336 0.00282 4.22391 R23 4.71664 -0.00037 0.00000 0.01175 0.01213 4.72877 R24 4.92801 0.00064 0.00000 -0.01202 -0.01219 4.91583 R25 2.02945 -0.00005 0.00000 0.00107 0.00095 2.03040 R26 4.31485 -0.00081 0.00000 0.00074 0.00060 4.31545 R27 4.73450 -0.00044 0.00000 0.04614 0.04613 4.78063 R28 5.03195 -0.00013 0.00000 0.03739 0.03785 5.06980 R29 2.00698 0.00119 0.00000 0.00769 0.00774 2.01472 R30 2.59835 0.00054 0.00000 -0.00685 -0.00717 2.59118 R31 2.01267 -0.00129 0.00000 -0.01174 -0.01140 2.00127 A1 2.13464 0.00031 0.00000 0.00058 0.00074 2.13538 A2 1.86309 -0.00034 0.00000 -0.00066 -0.00105 1.86204 A3 2.28523 0.00004 0.00000 -0.00009 0.00009 2.28533 A4 2.12998 0.00042 0.00000 0.00273 0.00244 2.13241 A5 1.52268 0.00041 0.00000 -0.06724 -0.06736 1.45532 A6 1.86380 -0.00074 0.00000 -0.00379 -0.00382 1.85997 A7 2.28931 0.00033 0.00000 0.00108 0.00141 2.29072 A8 1.92177 0.00051 0.00000 0.00317 0.00309 1.92486 A9 1.85548 0.00004 0.00000 -0.00078 -0.00094 1.85455 A10 1.94355 0.00042 0.00000 -0.00277 -0.00387 1.93968 A11 1.84836 0.00012 0.00000 0.00873 0.00994 1.85829 A12 1.85366 0.00010 0.00000 0.00383 0.00383 1.85748 A13 1.94743 0.00016 0.00000 -0.00184 -0.00184 1.94559 A14 1.85055 -0.00011 0.00000 0.00155 0.00155 1.85210 A15 1.83058 -0.00059 0.00000 0.05883 0.05826 1.88884 A16 2.16077 0.00024 0.00000 0.03871 0.03583 2.19660 A17 0.87752 0.00054 0.00000 0.02062 0.02119 0.89870 A18 1.32051 -0.00033 0.00000 0.04144 0.04175 1.36225 A19 2.08362 0.00001 0.00000 0.00047 0.00044 2.08407 A20 2.09401 -0.00001 0.00000 0.00447 0.00451 2.09852 A21 2.07843 -0.00010 0.00000 -0.00710 -0.00720 2.07123 A22 2.08652 -0.00106 0.00000 -0.00804 -0.00810 2.07842 A23 2.07279 0.00177 0.00000 0.01511 0.01511 2.08789 A24 2.09850 -0.00080 0.00000 -0.00654 -0.00653 2.09197 A25 2.09069 -0.00066 0.00000 -0.00653 -0.00684 2.08385 A26 2.02348 -0.00071 0.00000 0.00176 0.00141 2.02489 A27 1.73194 0.00058 0.00000 -0.01202 -0.01179 1.72015 A28 2.16397 0.00091 0.00000 -0.01495 -0.01521 2.14876 A29 2.09023 0.00128 0.00000 0.01310 0.01359 2.10382 A30 1.64539 -0.00048 0.00000 0.00080 0.00038 1.64576 A31 1.48369 -0.00035 0.00000 0.02041 0.02056 1.50425 A32 1.43621 0.00020 0.00000 -0.02134 -0.02126 1.41495 A33 2.08199 0.00106 0.00000 0.01652 0.01683 2.09883 A34 2.02742 -0.00062 0.00000 -0.00459 -0.00478 2.02264 A35 1.71487 0.00041 0.00000 -0.01611 -0.01632 1.69855 A36 2.14039 0.00004 0.00000 -0.01998 -0.02050 2.11989 A37 2.09830 -0.00035 0.00000 -0.01099 -0.01088 2.08742 A38 1.64376 -0.00093 0.00000 -0.00697 -0.00753 1.63623 A39 1.51219 -0.00072 0.00000 -0.01959 -0.01967 1.49252 A40 1.42526 0.00032 0.00000 0.03374 0.03405 1.45931 A41 1.67939 0.00021 0.00000 -0.00254 -0.00278 1.67661 A42 1.51562 0.00004 0.00000 0.00862 0.00844 1.52406 A43 2.08568 0.00024 0.00000 -0.00730 -0.00786 2.07783 A44 1.88362 -0.00022 0.00000 -0.00093 -0.00061 1.88301 A45 1.87484 0.00101 0.00000 0.02669 0.02601 1.90085 A46 1.34044 -0.00045 0.00000 -0.01075 -0.01038 1.33006 A47 2.29491 0.00081 0.00000 0.02870 0.02781 2.32271 A48 2.20759 -0.00013 0.00000 -0.00557 -0.00563 2.20196 A49 1.71080 -0.00049 0.00000 -0.02223 -0.02273 1.68807 A50 1.57362 -0.00022 0.00000 -0.02861 -0.02867 1.54495 A51 1.88396 0.00079 0.00000 0.00698 0.00641 1.89037 A52 2.09156 -0.00005 0.00000 0.00044 0.00119 2.09275 A53 0.80122 -0.00011 0.00000 0.01907 0.01881 0.82003 A54 0.90419 -0.00016 0.00000 0.01799 0.01762 0.92181 A55 1.76933 0.00124 0.00000 -0.04578 -0.04542 1.72391 A56 2.16424 -0.00010 0.00000 0.05621 0.05597 2.22021 A57 1.87151 0.00025 0.00000 -0.01887 -0.01902 1.85249 A58 2.28104 0.00019 0.00000 -0.02232 -0.02291 2.25813 A59 1.28944 0.00024 0.00000 0.03772 0.03794 1.32737 A60 2.20941 -0.00088 0.00000 -0.00298 -0.00303 2.20638 D1 3.03598 -0.00057 0.00000 0.04518 0.04575 3.08173 D2 -0.12574 -0.00011 0.00000 0.03726 0.03736 -0.08838 D3 -1.84322 -0.00120 0.00000 -0.06224 -0.06134 -1.90456 D4 -2.23078 -0.00092 0.00000 -0.06868 -0.06770 -2.29847 D5 2.78001 -0.00036 0.00000 -0.06301 -0.06244 2.71757 D6 0.08704 -0.00008 0.00000 -0.03468 -0.03451 0.05253 D7 1.27585 -0.00067 0.00000 -0.07109 -0.07072 1.20513 D8 0.88829 -0.00039 0.00000 -0.07753 -0.07708 0.81122 D9 -0.38410 0.00017 0.00000 -0.07186 -0.07182 -0.45592 D10 -3.07707 0.00045 0.00000 -0.04353 -0.04389 -3.12096 D11 -3.03983 0.00041 0.00000 -0.02427 -0.02479 -3.06462 D12 1.75377 0.00119 0.00000 -0.03030 -0.03122 1.72256 D13 0.11534 0.00018 0.00000 -0.02618 -0.02643 0.08890 D14 -1.70372 0.00133 0.00000 -0.06815 -0.06906 -1.77278 D15 1.88125 0.00008 0.00000 -0.02392 -0.02408 1.85717 D16 2.26927 0.00015 0.00000 -0.03153 -0.03166 2.23761 D17 -0.05787 -0.00020 0.00000 0.00359 0.00389 -0.05398 D18 -2.76724 0.00031 0.00000 -0.00482 -0.00491 -2.77215 D19 -1.24506 -0.00017 0.00000 -0.02607 -0.02594 -1.27100 D20 -0.85704 -0.00011 0.00000 -0.03368 -0.03351 -0.89055 D21 3.09900 -0.00046 0.00000 0.00143 0.00204 3.10104 D22 0.38963 0.00006 0.00000 -0.00698 -0.00676 0.38287 D23 -2.83899 -0.00028 0.00000 0.04854 0.04931 -2.78968 D24 -2.49358 -0.00002 0.00000 0.09724 0.09820 -2.39538 D25 -2.75905 -0.00001 0.00000 0.01048 0.01015 -2.74891 D26 -0.83366 0.00009 0.00000 0.05706 0.05860 -0.77506 D27 -0.48825 0.00035 0.00000 0.10576 0.10750 -0.38075 D28 -0.75373 0.00037 0.00000 0.01900 0.01944 -0.73428 D29 2.80808 -0.00057 0.00000 -0.07688 -0.07713 2.73095 D30 -0.73979 -0.00046 0.00000 -0.07726 -0.07687 -0.81666 D31 1.07067 0.00002 0.00000 -0.06315 -0.06234 1.00833 D32 0.95404 -0.00046 0.00000 -0.04747 -0.04734 0.90670 D33 -1.46538 -0.00025 0.00000 -0.07424 -0.07456 -1.53993 D34 1.26994 -0.00013 0.00000 -0.07462 -0.07430 1.19565 D35 3.08040 0.00034 0.00000 -0.06051 -0.05977 3.02063 D36 2.96377 -0.00014 0.00000 -0.04483 -0.04477 2.91900 D37 -2.74792 0.00035 0.00000 -0.05187 -0.05168 -2.79960 D38 0.81036 0.00026 0.00000 -0.07601 -0.07599 0.73438 D39 -0.99610 -0.00004 0.00000 -0.06004 -0.06015 -1.05624 D40 -0.90891 -0.00002 0.00000 -0.03980 -0.03991 -0.94882 D41 1.52450 0.00021 0.00000 -0.05637 -0.05618 1.46832 D42 -1.20040 0.00013 0.00000 -0.08052 -0.08049 -1.28089 D43 -3.00686 -0.00017 0.00000 -0.06454 -0.06465 -3.07151 D44 -2.91968 -0.00015 0.00000 -0.04430 -0.04441 -2.96409 D45 -2.22370 -0.00028 0.00000 0.05454 0.05313 -2.17057 D46 -1.69276 -0.00023 0.00000 0.03997 0.03885 -1.65391 D47 2.26095 0.00055 0.00000 0.03776 0.03777 2.29872 D48 -1.39799 0.00075 0.00000 0.04268 0.04232 -1.35567 D49 0.63050 -0.00008 0.00000 -0.02705 -0.02624 0.60426 D50 1.16145 -0.00003 0.00000 -0.04163 -0.04052 1.12093 D51 -1.16803 0.00075 0.00000 -0.04383 -0.04160 -1.20963 D52 1.45622 0.00095 0.00000 -0.03891 -0.03705 1.41916 D53 -0.00868 0.00033 0.00000 0.03058 0.03054 0.02186 D54 -2.91081 0.00083 0.00000 0.02896 0.02919 -2.88162 D55 2.88488 -0.00011 0.00000 0.02152 0.02130 2.90618 D56 -0.01725 0.00038 0.00000 0.01990 0.01995 0.00270 D57 -2.77760 0.00056 0.00000 -0.01851 -0.01857 -2.79617 D58 -0.06865 0.00016 0.00000 0.00361 0.00366 -0.06499 D59 1.70460 0.00031 0.00000 -0.00354 -0.00362 1.70098 D60 1.29558 -0.00009 0.00000 -0.01182 -0.01153 1.28405 D61 0.61354 0.00101 0.00000 -0.00881 -0.00865 0.60489 D62 -2.96070 0.00060 0.00000 0.01332 0.01358 -2.94712 D63 -1.18745 0.00076 0.00000 0.00616 0.00630 -1.18115 D64 -1.59647 0.00036 0.00000 -0.00211 -0.00161 -1.59807 D65 -0.61005 -0.00045 0.00000 0.02223 0.02243 -0.58762 D66 2.95454 -0.00052 0.00000 0.02075 0.02040 2.97494 D67 1.16830 -0.00031 0.00000 0.00257 0.00200 1.17030 D68 1.58746 -0.00052 0.00000 -0.00885 -0.00953 1.57793 D69 2.77269 0.00008 0.00000 0.02078 0.02127 2.79396 D70 0.05410 0.00001 0.00000 0.01931 0.01924 0.07334 D71 -1.73214 0.00022 0.00000 0.00113 0.00084 -1.73131 D72 -1.31298 0.00001 0.00000 -0.01030 -0.01069 -1.32367 D73 0.87887 0.00004 0.00000 -0.03420 -0.03418 0.84469 D74 -1.05875 -0.00004 0.00000 -0.03858 -0.03874 -1.09748 D75 2.99285 -0.00064 0.00000 -0.04297 -0.04326 2.94959 D76 1.05523 -0.00072 0.00000 -0.04734 -0.04781 1.00741 D77 -0.81404 0.00107 0.00000 -0.02183 -0.02074 -0.83478 D78 -0.42270 0.00031 0.00000 0.01279 0.01273 -0.40997 D79 1.13516 0.00180 0.00000 -0.02813 -0.02721 1.10794 D80 -2.91569 0.00012 0.00000 -0.03456 -0.03379 -2.94948 D81 -2.52434 -0.00065 0.00000 0.00007 -0.00033 -2.52467 D82 -0.96649 0.00084 0.00000 -0.04085 -0.04027 -1.00676 D83 -0.01756 0.00017 0.00000 0.01880 0.01855 0.00098 D84 -1.02313 0.00047 0.00000 0.05826 0.05859 -0.96453 D85 -1.84516 0.00030 0.00000 0.04886 0.04937 -1.79580 D86 -1.87464 -0.00041 0.00000 0.06641 0.06614 -1.80849 D87 2.65441 -0.00008 0.00000 0.02930 0.02967 2.68408 D88 1.77594 0.00072 0.00000 0.02632 0.02575 1.80169 D89 0.77037 0.00103 0.00000 0.06579 0.06580 0.83617 D90 -0.05166 0.00086 0.00000 0.05639 0.05657 0.00491 D91 -0.08114 0.00015 0.00000 0.07393 0.07335 -0.00779 D92 -1.83528 0.00047 0.00000 0.03682 0.03687 -1.79840 D93 1.76344 0.00044 0.00000 0.04515 0.04517 1.80861 D94 0.75788 0.00074 0.00000 0.08461 0.08522 0.84310 D95 -0.06416 0.00057 0.00000 0.07521 0.07599 0.01183 D96 -0.09363 -0.00014 0.00000 0.09276 0.09277 -0.00086 D97 -1.84777 0.00019 0.00000 0.05565 0.05629 -1.79148 D98 -2.67041 0.00036 0.00000 0.05010 0.04959 -2.62082 D99 2.60721 0.00066 0.00000 0.08957 0.08964 2.69685 D100 1.78517 0.00049 0.00000 0.08016 0.08041 1.86559 D101 1.75570 -0.00022 0.00000 0.09771 0.09719 1.85289 D102 0.00156 0.00011 0.00000 0.06060 0.06071 0.06228 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.214657 0.001800 NO RMS Displacement 0.046231 0.001200 NO Predicted change in Energy=-5.044279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001261 -0.481190 2.704058 2 6 0 2.105064 1.733783 3.283371 3 8 0 1.626509 0.813529 2.345716 4 8 0 1.840499 2.898878 3.224878 5 8 0 1.655554 -1.438508 2.086255 6 6 0 4.713545 1.508958 2.009209 7 6 0 4.646439 -0.012023 1.645021 8 1 0 3.841511 2.050942 1.675625 9 1 0 5.559511 1.945194 1.489191 10 1 0 3.758448 -0.234469 1.074199 11 1 0 5.489614 -0.243473 1.003206 12 6 0 5.579126 -0.548389 3.891972 13 1 0 5.934436 -1.281769 4.590178 14 6 0 5.672637 0.808557 4.214687 15 1 0 6.117847 1.093169 5.148810 16 6 0 4.773311 -0.921657 2.850852 17 1 0 4.537338 -1.956709 2.687163 18 6 0 4.959980 1.727294 3.490969 19 1 0 4.908300 2.745500 3.830102 20 6 0 2.879097 -0.356751 3.894377 21 1 0 2.966312 -1.183387 4.562005 22 6 0 2.938906 0.969652 4.236781 23 1 0 3.132144 1.361858 5.201336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291829 0.000000 3 O 1.394685 1.398241 0.000000 4 O 3.423734 1.196187 2.273191 0.000000 5 O 1.190652 3.420318 2.267120 4.488160 0.000000 6 C 3.435111 2.911737 3.182240 3.415278 4.247917 7 C 2.887671 3.491506 3.208191 4.340805 3.342894 8 H 3.294827 2.387611 2.624204 2.668937 4.138029 9 H 4.474861 3.898331 4.181245 4.213451 5.200655 10 H 2.409360 3.389415 2.694480 4.256972 2.626048 11 H 3.888189 4.534740 4.224118 5.303417 4.159462 12 C 3.770513 4.200929 4.457456 5.128936 4.409914 13 H 4.434889 5.046325 5.290192 6.008508 4.960144 14 C 4.174260 3.801443 4.456931 4.475985 5.071142 15 H 5.040010 4.471318 5.301666 5.025714 5.975006 16 C 2.810662 3.789192 3.628829 4.830918 3.251485 17 H 2.934132 4.459950 4.032833 5.580215 2.989031 18 C 3.775003 2.862461 3.641237 3.342839 4.786936 19 H 4.486689 3.029954 4.087306 3.130690 5.579183 20 C 1.484230 2.311447 2.310170 3.482246 2.436505 21 H 2.208251 3.299475 3.270273 4.440749 2.812919 22 C 2.309407 1.479249 2.307139 2.439745 3.474333 23 H 3.303349 2.207218 3.274472 2.817297 4.441407 6 7 8 9 10 6 C 0.000000 7 C 1.565414 0.000000 8 H 1.079569 2.214649 0.000000 9 H 1.084610 2.165337 1.731319 0.000000 10 H 2.196814 1.078817 2.364682 2.857793 0.000000 11 H 2.164564 1.084638 2.903916 2.243062 1.732645 12 C 2.920051 2.491261 3.832495 3.462903 3.369459 13 H 3.992510 3.456175 4.897134 4.491100 4.265427 14 C 2.504905 2.886108 3.367994 2.955177 3.822916 15 H 3.464396 3.957655 4.261696 3.798750 4.892018 16 C 2.572902 1.515770 3.329528 3.269720 2.158395 17 H 3.535749 2.209020 4.191498 4.207710 2.484840 18 C 1.517897 2.555593 2.156663 2.100960 3.336611 19 H 2.209664 3.528043 2.502443 2.558209 4.218694 20 C 3.224892 2.881308 3.412637 4.274166 2.956621 21 H 4.101014 3.564228 4.422448 5.094594 3.700367 22 C 2.898668 3.255239 2.922910 3.920269 3.481879 23 H 3.565409 4.102197 3.661786 4.473524 4.469203 11 12 13 14 15 11 H 0.000000 12 C 2.906192 0.000000 13 H 3.760624 1.073119 0.000000 14 C 3.384357 1.397924 2.139859 0.000000 15 H 4.400832 2.136487 2.446639 1.073220 0.000000 16 C 2.094473 1.368429 2.122062 2.379596 3.338850 17 H 2.584128 2.126088 2.455380 3.356923 4.226047 18 C 3.217669 2.392253 3.348475 1.369571 2.119247 19 H 4.154904 3.362074 4.224875 2.117514 2.435610 20 C 3.896986 2.706822 3.267246 3.043750 3.763692 21 H 4.462684 2.771094 2.969888 3.378264 3.931822 22 C 4.293459 3.064980 3.763907 2.738563 3.309490 23 H 5.075337 3.369154 3.900657 2.780957 2.998229 16 17 18 19 20 16 C 0.000000 17 H 1.074155 0.000000 18 C 2.731582 3.794286 0.000000 19 H 3.798052 4.853318 1.074442 0.000000 20 C 2.235198 2.601345 2.972551 3.707528 0.000000 21 H 2.502358 2.565382 3.686990 4.443327 1.066143 22 C 2.977061 3.676941 2.283637 2.682823 1.371191 23 H 3.665058 4.394147 2.529799 2.636186 2.173889 21 22 23 21 H 0.000000 22 C 2.177636 0.000000 23 H 2.629547 1.059024 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388844 1.178344 -0.208398 2 6 0 -1.479274 -1.111699 -0.211006 3 8 0 -1.983070 0.056512 0.369126 4 8 0 -1.899139 -2.195553 0.071544 5 8 0 -1.704847 2.288382 0.084197 6 6 0 0.888181 -0.785536 1.452421 7 6 0 0.959938 0.777956 1.423029 8 1 0 -0.090122 -1.147525 1.730555 9 1 0 1.572022 -1.142141 2.215031 10 1 0 0.026071 1.214275 1.741407 11 1 0 1.707670 1.095614 2.141660 12 6 0 2.314522 0.634935 -0.662883 13 1 0 2.873168 1.130362 -1.433630 14 6 0 2.283024 -0.762200 -0.628064 15 1 0 2.836315 -1.314979 -1.362983 16 6 0 1.402504 1.331031 0.082953 17 1 0 1.279285 2.389278 -0.053936 18 6 0 1.346727 -1.399341 0.142081 19 1 0 1.220089 -2.462515 0.052351 20 6 0 -0.349285 0.677092 -1.141673 21 1 0 -0.045652 1.292725 -1.957432 22 6 0 -0.406485 -0.692903 -1.139399 23 1 0 -0.108439 -1.335888 -1.926337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021434 0.9044544 0.6870245 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6282587576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603052530 A.U. after 15 cycles Convg = 0.7388D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422835 0.001789607 0.000993154 2 6 -0.002980627 0.006964868 -0.000517015 3 8 0.001156412 0.001216967 -0.000336974 4 8 0.001920999 -0.009595193 0.000258737 5 8 -0.001319948 -0.000760887 -0.000035820 6 6 0.001374983 -0.003349355 0.001608049 7 6 -0.000712003 0.004574951 -0.003526807 8 1 0.000715593 -0.001380108 -0.000957747 9 1 0.000171118 0.000252227 0.000414329 10 1 0.000534579 -0.001088337 -0.000371502 11 1 -0.000110611 -0.000393706 -0.000117313 12 6 -0.000558145 0.001500155 0.001065941 13 1 0.000506923 0.000057669 -0.000249513 14 6 0.002239278 0.000391669 0.000370208 15 1 -0.000172419 0.000285069 0.000036175 16 6 -0.002872152 0.000438002 0.000347594 17 1 0.001091159 0.000059111 -0.000204898 18 6 0.001135983 0.000196605 0.000175105 19 1 -0.001485186 -0.000449589 0.000446299 20 6 -0.004969363 -0.003875697 0.001482464 21 1 0.001608294 0.001127402 -0.001518268 22 6 0.001428930 0.000285111 -0.002295254 23 1 0.000873369 0.001753459 0.002933055 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595193 RMS 0.002116794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008862916 RMS 0.001145280 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04970 -0.00145 0.00096 0.00411 0.00753 Eigenvalues --- 0.00793 0.00986 0.01309 0.01398 0.01516 Eigenvalues --- 0.01687 0.01839 0.02147 0.02328 0.02650 Eigenvalues --- 0.02719 0.03260 0.03466 0.03605 0.04159 Eigenvalues --- 0.04690 0.05046 0.05336 0.06300 0.06417 Eigenvalues --- 0.06777 0.07194 0.08255 0.08489 0.09327 Eigenvalues --- 0.11970 0.13991 0.14214 0.14366 0.16834 Eigenvalues --- 0.17682 0.19107 0.20266 0.20574 0.22216 Eigenvalues --- 0.23194 0.24845 0.25652 0.29130 0.30129 Eigenvalues --- 0.30669 0.31461 0.32735 0.33459 0.39637 Eigenvalues --- 0.40143 0.40237 0.40346 0.40816 0.42827 Eigenvalues --- 0.43589 0.46574 0.52083 0.56950 0.60017 Eigenvalues --- 0.66360 0.80870 1.55183 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.43209 0.40828 0.28368 0.27070 0.23889 R27 D57 D69 D99 D87 1 0.22661 -0.13104 0.12851 -0.11944 0.11804 RFO step: Lambda0=3.284710954D-06 Lambda=-1.68677004D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.02581145 RMS(Int)= 0.00062871 Iteration 2 RMS(Cart)= 0.00062082 RMS(Int)= 0.00033240 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00033240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00111 0.00000 0.00716 0.00752 2.64309 R2 2.25001 0.00101 0.00000 -0.00106 -0.00106 2.24895 R3 2.80479 -0.00035 0.00000 -0.00733 -0.00706 2.79773 R4 2.64229 -0.00175 0.00000 -0.00412 -0.00416 2.63813 R5 2.26046 -0.00886 0.00000 0.00630 0.00609 2.26655 R6 4.51193 0.00102 0.00000 0.07539 0.07569 4.58762 R7 2.79538 0.00032 0.00000 0.00515 0.00468 2.80006 R8 5.04356 -0.00016 0.00000 0.08861 0.08892 5.13248 R9 2.04009 0.00126 0.00000 0.00000 0.00079 2.04088 R10 2.04962 0.00004 0.00000 0.00006 0.00006 2.04968 R11 2.86841 -0.00011 0.00000 0.00394 0.00465 2.87306 R12 2.03867 -0.00002 0.00000 0.00077 0.00077 2.03944 R13 2.04967 0.00007 0.00000 0.00013 0.00013 2.04980 R14 2.86439 0.00507 0.00000 -0.00487 -0.00487 2.85952 R15 5.52350 -0.00164 0.00000 0.11333 0.11259 5.63609 R16 2.02790 -0.00003 0.00000 -0.00017 -0.00017 2.02773 R17 2.64169 -0.00159 0.00000 0.00066 0.00054 2.64223 R18 2.58596 0.00234 0.00000 -0.00132 -0.00143 2.58453 R19 2.02809 0.00004 0.00000 0.00015 0.00015 2.02824 R20 2.58811 -0.00202 0.00000 0.00438 0.00437 2.59249 R21 2.02986 0.00062 0.00000 0.00056 0.00053 2.03038 R22 4.22391 -0.00060 0.00000 0.06824 0.06823 4.29214 R23 4.72877 0.00052 0.00000 -0.00599 -0.00619 4.72258 R24 4.91583 -0.00031 0.00000 0.08785 0.08804 5.00386 R25 2.03040 0.00000 0.00000 0.00025 0.00022 2.03062 R26 4.31545 0.00059 0.00000 -0.08138 -0.08163 4.23382 R27 4.78063 0.00041 0.00000 -0.04804 -0.04814 4.73248 R28 5.06980 -0.00068 0.00000 -0.12810 -0.12822 4.94158 R29 2.01472 -0.00198 0.00000 -0.00115 -0.00089 2.01383 R30 2.59118 0.00025 0.00000 -0.00137 -0.00144 2.58974 R31 2.00127 0.00300 0.00000 -0.00095 -0.00077 2.00049 A1 2.13538 -0.00041 0.00000 -0.00289 -0.00292 2.13246 A2 1.86204 0.00017 0.00000 -0.00198 -0.00206 1.85998 A3 2.28533 0.00023 0.00000 0.00536 0.00533 2.29066 A4 2.13241 -0.00043 0.00000 0.00361 0.00368 2.13610 A5 1.45532 -0.00067 0.00000 -0.04028 -0.03982 1.41550 A6 1.85997 0.00095 0.00000 -0.00059 -0.00072 1.85925 A7 2.29072 -0.00052 0.00000 -0.00309 -0.00306 2.28766 A8 1.92486 -0.00010 0.00000 -0.00186 -0.00234 1.92252 A9 1.85455 -0.00004 0.00000 0.00123 0.00120 1.85575 A10 1.93968 -0.00057 0.00000 0.00917 0.01045 1.95013 A11 1.85829 -0.00029 0.00000 -0.00926 -0.00964 1.84865 A12 1.85748 -0.00006 0.00000 0.00091 0.00091 1.85839 A13 1.94559 -0.00089 0.00000 -0.00020 -0.00020 1.94539 A14 1.85210 -0.00036 0.00000 0.00350 0.00350 1.85560 A15 1.88884 0.00071 0.00000 -0.05338 -0.05372 1.83512 A16 2.19660 -0.00106 0.00000 -0.06575 -0.06567 2.13093 A17 0.89870 -0.00153 0.00000 -0.01739 -0.01711 0.88160 A18 1.36225 0.00036 0.00000 -0.04267 -0.04290 1.31935 A19 2.08407 -0.00035 0.00000 0.00267 0.00253 2.08660 A20 2.09852 -0.00043 0.00000 -0.00054 -0.00052 2.09800 A21 2.07123 0.00095 0.00000 -0.00120 -0.00110 2.07012 A22 2.07842 0.00180 0.00000 0.00109 0.00097 2.07940 A23 2.08789 -0.00298 0.00000 -0.00520 -0.00502 2.08288 A24 2.09197 0.00121 0.00000 0.00213 0.00197 2.09394 A25 2.08385 0.00071 0.00000 0.00579 0.00578 2.08963 A26 2.02489 0.00060 0.00000 -0.00226 -0.00180 2.02310 A27 1.72015 0.00038 0.00000 -0.01040 -0.01036 1.70979 A28 2.14876 -0.00020 0.00000 -0.01145 -0.01182 2.13694 A29 2.10382 -0.00157 0.00000 -0.00451 -0.00497 2.09886 A30 1.64576 0.00027 0.00000 -0.00182 -0.00185 1.64391 A31 1.50425 0.00031 0.00000 0.00379 0.00419 1.50844 A32 1.41495 -0.00013 0.00000 0.00784 0.00772 1.42267 A33 2.09883 -0.00154 0.00000 -0.00971 -0.00974 2.08909 A34 2.02264 0.00081 0.00000 0.00124 0.00207 2.02471 A35 1.69855 -0.00046 0.00000 0.03870 0.03855 1.73709 A36 2.11989 0.00032 0.00000 0.04537 0.04512 2.16500 A37 2.08742 0.00060 0.00000 0.00459 0.00381 2.09123 A38 1.63623 0.00140 0.00000 0.00189 0.00187 1.63810 A39 1.49252 0.00105 0.00000 -0.00877 -0.00880 1.48372 A40 1.45931 -0.00083 0.00000 -0.02532 -0.02523 1.43408 A41 1.67661 -0.00022 0.00000 0.00805 0.00824 1.68485 A42 1.52406 0.00021 0.00000 0.02091 0.02122 1.54527 A43 2.07783 -0.00018 0.00000 0.01462 0.01409 2.09191 A44 1.88301 0.00024 0.00000 0.00373 0.00332 1.88633 A45 1.90085 -0.00152 0.00000 -0.02377 -0.02381 1.87704 A46 1.33006 0.00051 0.00000 -0.03536 -0.03563 1.29443 A47 2.32271 -0.00136 0.00000 -0.03270 -0.03286 2.28986 A48 2.20196 0.00022 0.00000 0.01182 0.01078 2.21274 A49 1.68807 0.00066 0.00000 -0.02837 -0.02850 1.65958 A50 1.54495 0.00016 0.00000 -0.03992 -0.04006 1.50490 A51 1.89037 -0.00127 0.00000 -0.00309 -0.00282 1.88755 A52 2.09275 -0.00022 0.00000 -0.00118 -0.00127 2.09149 A53 0.82003 0.00025 0.00000 -0.01053 -0.01068 0.80934 A54 0.92181 0.00032 0.00000 -0.00333 -0.00313 0.91868 A55 1.72391 -0.00180 0.00000 -0.00669 -0.00633 1.71758 A56 2.22021 0.00005 0.00000 0.01781 0.01734 2.23755 A57 1.85249 -0.00002 0.00000 0.02170 0.02149 1.87398 A58 2.25813 0.00011 0.00000 0.03530 0.03501 2.29314 A59 1.32737 -0.00055 0.00000 0.01277 0.01272 1.34010 A60 2.20638 0.00160 0.00000 -0.00110 -0.00131 2.20507 D1 3.08173 0.00033 0.00000 -0.05168 -0.05157 3.03016 D2 -0.08838 -0.00017 0.00000 -0.03540 -0.03547 -0.12385 D3 -1.90456 0.00190 0.00000 0.03905 0.03919 -1.86537 D4 -2.29847 0.00156 0.00000 0.04335 0.04344 -2.25504 D5 2.71757 0.00080 0.00000 0.07534 0.07543 2.79301 D6 0.05253 0.00023 0.00000 0.01747 0.01753 0.07006 D7 1.20513 0.00133 0.00000 0.05705 0.05711 1.26225 D8 0.81122 0.00098 0.00000 0.06134 0.06136 0.87258 D9 -0.45592 0.00022 0.00000 0.09333 0.09336 -0.36257 D10 -3.12096 -0.00035 0.00000 0.03546 0.03545 -3.08551 D11 -3.06462 -0.00010 0.00000 0.03250 0.03239 -3.03223 D12 1.72256 -0.00145 0.00000 0.04800 0.04788 1.77044 D13 0.08890 0.00009 0.00000 0.03882 0.03882 0.12772 D14 -1.77278 -0.00218 0.00000 -0.02793 -0.02664 -1.79943 D15 1.85717 0.00002 0.00000 -0.01566 -0.01577 1.84140 D16 2.23761 -0.00005 0.00000 -0.00642 -0.00621 2.23140 D17 -0.05398 0.00009 0.00000 -0.02722 -0.02724 -0.08123 D18 -2.77215 -0.00055 0.00000 -0.01556 -0.01564 -2.78779 D19 -1.27100 0.00022 0.00000 -0.00861 -0.00863 -1.27963 D20 -0.89055 0.00016 0.00000 0.00063 0.00092 -0.88963 D21 3.10104 0.00030 0.00000 -0.02017 -0.02011 3.08093 D22 0.38287 -0.00034 0.00000 -0.00851 -0.00851 0.37437 D23 -2.78968 0.00088 0.00000 0.03654 0.03603 -2.75366 D24 -2.39538 -0.00037 0.00000 0.02499 0.02506 -2.37031 D25 -2.74891 0.00031 0.00000 0.01914 0.01917 -2.72973 D26 -0.77506 0.00022 0.00000 0.03090 0.03057 -0.74449 D27 -0.38075 -0.00103 0.00000 0.01935 0.01961 -0.36115 D28 -0.73428 -0.00035 0.00000 0.01349 0.01372 -0.72056 D29 2.73095 0.00099 0.00000 0.05600 0.05540 2.78635 D30 -0.81666 0.00081 0.00000 0.04711 0.04657 -0.77009 D31 1.00833 -0.00004 0.00000 0.03231 0.03210 1.04043 D32 0.90670 0.00047 0.00000 0.04134 0.04116 0.94786 D33 -1.53993 0.00048 0.00000 0.05688 0.05662 -1.48332 D34 1.19565 0.00030 0.00000 0.04799 0.04778 1.24343 D35 3.02063 -0.00055 0.00000 0.03319 0.03332 3.05395 D36 2.91900 -0.00003 0.00000 0.04222 0.04238 2.96138 D37 -2.79960 -0.00121 0.00000 0.02953 0.02947 -2.77013 D38 0.73438 -0.00018 0.00000 0.03321 0.03329 0.76767 D39 -1.05624 -0.00049 0.00000 0.02263 0.02248 -1.03376 D40 -0.94882 -0.00033 0.00000 0.03093 0.03106 -0.91776 D41 1.46832 -0.00048 0.00000 0.02654 0.02648 1.49480 D42 -1.28089 0.00055 0.00000 0.03022 0.03030 -1.25059 D43 -3.07151 0.00024 0.00000 0.01964 0.01950 -3.05202 D44 -2.96409 0.00040 0.00000 0.02795 0.02807 -2.93602 D45 -2.17057 0.00019 0.00000 0.03764 0.03751 -2.13307 D46 -1.65391 0.00019 0.00000 0.05650 0.05657 -1.59734 D47 2.29872 -0.00142 0.00000 0.00099 0.00094 2.29966 D48 -1.35567 -0.00130 0.00000 0.01613 0.01595 -1.33973 D49 0.60426 0.00014 0.00000 0.00798 0.00785 0.61212 D50 1.12093 0.00014 0.00000 0.02684 0.02691 1.14784 D51 -1.20963 -0.00148 0.00000 -0.02867 -0.02872 -1.23834 D52 1.41916 -0.00135 0.00000 -0.01353 -0.01371 1.40546 D53 0.02186 -0.00055 0.00000 -0.01595 -0.01581 0.00604 D54 -2.88162 -0.00087 0.00000 -0.00695 -0.00654 -2.88816 D55 2.90618 0.00012 0.00000 -0.01201 -0.01195 2.89422 D56 0.00270 -0.00019 0.00000 -0.00301 -0.00268 0.00002 D57 -2.79617 0.00029 0.00000 0.00985 0.00992 -2.78625 D58 -0.06499 -0.00026 0.00000 0.00666 0.00680 -0.05820 D59 1.70098 -0.00045 0.00000 0.02189 0.02197 1.72295 D60 1.28405 0.00009 0.00000 0.01915 0.01941 1.30346 D61 0.60489 -0.00040 0.00000 0.00540 0.00557 0.61046 D62 -2.94712 -0.00095 0.00000 0.00221 0.00245 -2.94467 D63 -1.18115 -0.00115 0.00000 0.01743 0.01762 -1.16352 D64 -1.59807 -0.00060 0.00000 0.01470 0.01506 -1.58302 D65 -0.58762 0.00022 0.00000 -0.02304 -0.02297 -0.61058 D66 2.97494 0.00038 0.00000 -0.01288 -0.01323 2.96172 D67 1.17030 0.00025 0.00000 0.02171 0.02141 1.19171 D68 1.57793 0.00083 0.00000 0.02259 0.02223 1.60017 D69 2.79396 -0.00017 0.00000 -0.01382 -0.01347 2.78049 D70 0.07334 -0.00002 0.00000 -0.00366 -0.00373 0.06961 D71 -1.73131 -0.00014 0.00000 0.03093 0.03090 -1.70040 D72 -1.32367 0.00044 0.00000 0.03182 0.03173 -1.29194 D73 0.84469 -0.00053 0.00000 -0.02822 -0.02859 0.81610 D74 -1.09748 -0.00032 0.00000 -0.02967 -0.02957 -1.12705 D75 2.94959 0.00032 0.00000 -0.02450 -0.02485 2.92474 D76 1.00741 0.00053 0.00000 -0.02596 -0.02583 0.98158 D77 -0.83478 -0.00170 0.00000 -0.02804 -0.02773 -0.86250 D78 -0.40997 -0.00038 0.00000 -0.00266 -0.00249 -0.41246 D79 1.10794 -0.00282 0.00000 -0.03627 -0.03620 1.07175 D80 -2.94948 -0.00032 0.00000 -0.02447 -0.02458 -2.97405 D81 -2.52467 0.00100 0.00000 0.00091 0.00066 -2.52401 D82 -1.00676 -0.00144 0.00000 -0.03269 -0.03305 -1.03981 D83 0.00098 -0.00021 0.00000 0.00581 0.00572 0.00670 D84 -0.96453 -0.00066 0.00000 0.01600 0.01557 -0.94896 D85 -1.79580 -0.00047 0.00000 0.02985 0.03003 -1.76577 D86 -1.80849 0.00068 0.00000 0.04556 0.04663 -1.76187 D87 2.68408 -0.00016 0.00000 -0.00690 -0.00687 2.67720 D88 1.80169 -0.00099 0.00000 0.00674 0.00663 1.80831 D89 0.83617 -0.00144 0.00000 0.01693 0.01648 0.85265 D90 0.00491 -0.00125 0.00000 0.03079 0.03094 0.03585 D91 -0.00779 -0.00009 0.00000 0.04650 0.04754 0.03975 D92 -1.79840 -0.00094 0.00000 -0.00597 -0.00596 -1.80437 D93 1.80861 -0.00042 0.00000 0.02236 0.02165 1.83027 D94 0.84310 -0.00087 0.00000 0.03255 0.03151 0.87461 D95 0.01183 -0.00068 0.00000 0.04640 0.04597 0.05780 D96 -0.00086 0.00047 0.00000 0.06211 0.06256 0.06170 D97 -1.79148 -0.00037 0.00000 0.00965 0.00906 -1.78242 D98 -2.62082 -0.00069 0.00000 -0.05805 -0.05827 -2.67908 D99 2.69685 -0.00115 0.00000 -0.04786 -0.04841 2.64844 D100 1.86559 -0.00095 0.00000 -0.03400 -0.03395 1.83164 D101 1.85289 0.00020 0.00000 -0.01829 -0.01735 1.83554 D102 0.06228 -0.00064 0.00000 -0.07076 -0.07086 -0.00858 Item Value Threshold Converged? Maximum Force 0.008863 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.160804 0.001800 NO RMS Displacement 0.025904 0.001200 NO Predicted change in Energy=-6.826944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.988083 -0.464378 2.705668 2 6 0 2.129276 1.745104 3.296285 3 8 0 1.661693 0.844818 2.337237 4 8 0 1.874740 2.916500 3.255994 5 8 0 1.596143 -1.410055 2.098712 6 6 0 4.714424 1.497549 1.997976 7 6 0 4.649066 -0.024840 1.640464 8 1 0 3.862419 2.045163 1.623044 9 1 0 5.586930 1.921464 1.512717 10 1 0 3.750296 -0.249939 1.087049 11 1 0 5.480835 -0.257223 0.984153 12 6 0 5.591366 -0.536783 3.890507 13 1 0 5.966377 -1.264963 4.583696 14 6 0 5.651490 0.821401 4.217178 15 1 0 6.078562 1.114441 5.157235 16 6 0 4.795870 -0.924992 2.847910 17 1 0 4.585710 -1.966121 2.685767 18 6 0 4.916095 1.721316 3.488193 19 1 0 4.823206 2.736123 3.829091 20 6 0 2.861386 -0.362493 3.896810 21 1 0 2.979368 -1.202720 4.541602 22 6 0 2.950540 0.959448 4.246961 23 1 0 3.143514 1.340171 5.215711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291413 0.000000 3 O 1.398665 1.396038 0.000000 4 O 3.427250 1.199408 2.276263 0.000000 5 O 1.190091 3.416642 2.268401 4.487315 0.000000 6 C 3.432626 2.903426 3.140116 3.414650 4.264738 7 C 2.899772 3.496253 3.188447 4.354113 3.383659 8 H 3.314062 2.427665 2.606549 2.715994 4.159423 9 H 4.479628 3.894559 4.152889 4.220126 5.231519 10 H 2.402354 3.389487 2.669031 4.271811 2.647585 11 H 3.899467 4.537424 4.198950 5.313916 4.202630 12 C 3.793775 4.188815 4.445649 5.112834 4.464856 13 H 4.471549 5.043935 5.294153 5.999076 5.029428 14 C 4.166346 3.755964 4.410579 4.424608 5.090495 15 H 5.023432 4.411092 5.247268 4.953206 5.984958 16 C 2.848871 3.800155 3.635393 4.843200 3.321873 17 H 3.000548 4.492214 4.070961 5.613778 3.096991 18 C 3.736691 2.793521 3.561473 3.276007 4.770558 19 H 4.420770 2.919463 3.974649 3.009058 5.531631 20 C 1.480493 2.310537 2.308491 3.483663 2.435443 21 H 2.213244 3.311063 3.284494 4.454320 2.814962 22 C 2.308504 1.481727 2.306797 2.443238 3.473314 23 H 3.300263 2.208359 3.275176 2.816929 4.435514 6 7 8 9 10 6 C 0.000000 7 C 1.565169 0.000000 8 H 1.079986 2.214505 0.000000 9 H 1.084641 2.164257 1.732458 0.000000 10 H 2.193865 1.079224 2.359524 2.875658 0.000000 11 H 2.166667 1.084706 2.885903 2.244396 1.733611 12 C 2.913624 2.492530 3.846699 3.420070 3.366183 13 H 3.985574 3.454826 4.914167 4.441644 4.262373 14 C 2.502024 2.891441 3.380518 2.920345 3.815759 15 H 3.462450 3.963470 4.274113 3.765036 4.883520 16 C 2.568603 1.513191 3.345661 3.242040 2.156282 17 H 3.533642 2.205729 4.212236 4.182320 2.489798 18 C 1.520358 2.556261 2.166540 2.095849 3.318196 19 H 2.213342 3.527510 2.503435 2.571484 4.193625 20 C 3.240228 2.898431 3.459608 4.281232 2.949167 21 H 4.095352 3.548506 4.454942 5.072874 3.665523 22 C 2.908396 3.263071 2.982489 3.918177 3.476674 23 H 3.584179 4.112460 3.731099 4.474410 4.465700 11 12 13 14 15 11 H 0.000000 12 C 2.921859 0.000000 13 H 3.769350 1.073029 0.000000 14 C 3.412477 1.398210 2.141589 0.000000 15 H 4.433210 2.137406 2.450122 1.073299 0.000000 16 C 2.094918 1.367672 2.120995 2.378417 3.337300 17 H 2.572367 2.122675 2.449489 3.354308 4.222159 18 C 3.240951 2.390995 3.349788 1.371886 2.122575 19 H 4.181658 3.362403 4.229061 2.121986 2.443304 20 C 3.918695 2.735544 3.305636 3.047773 3.757689 21 H 4.450477 2.773072 2.987954 3.367871 3.918322 22 C 4.304485 3.056096 3.762535 2.704639 3.261463 23 H 5.091249 3.357246 3.892907 2.748843 2.944296 16 17 18 19 20 16 C 0.000000 17 H 1.074433 0.000000 18 C 2.725318 3.788170 0.000000 19 H 3.790412 4.845068 1.074557 0.000000 20 C 2.271305 2.647931 2.954836 3.668071 0.000000 21 H 2.499082 2.570455 3.662045 4.407028 1.065673 22 C 2.985582 3.697304 2.240441 2.614969 1.370432 23 H 3.669840 4.405917 2.504323 2.587037 2.172132 21 22 23 21 H 0.000000 22 C 2.182342 0.000000 23 H 2.635842 1.058615 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398311 1.174243 -0.210413 2 6 0 -1.459936 -1.116328 -0.202645 3 8 0 -1.952101 0.043477 0.398643 4 8 0 -1.871900 -2.208154 0.074452 5 8 0 -1.753420 2.277572 0.059549 6 6 0 0.890346 -0.759700 1.464349 7 6 0 0.972030 0.802652 1.418108 8 1 0 -0.076590 -1.111609 1.792320 9 1 0 1.608126 -1.114097 2.196225 10 1 0 0.033749 1.244136 1.717182 11 1 0 1.710001 1.127371 2.143741 12 6 0 2.326214 0.614720 -0.666015 13 1 0 2.902482 1.097168 -1.431881 14 6 0 2.256367 -0.781324 -0.631753 15 1 0 2.787017 -1.349493 -1.371729 16 6 0 1.431468 1.333645 0.077694 17 1 0 1.338896 2.394690 -0.063805 18 6 0 1.298999 -1.387705 0.141435 19 1 0 1.127753 -2.444468 0.048695 20 6 0 -0.365158 0.684017 -1.150697 21 1 0 -0.033051 1.309333 -1.947153 22 6 0 -0.397976 -0.685995 -1.142097 23 1 0 -0.103276 -1.325532 -1.932545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998611 0.9065060 0.6893536 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9470044038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603190637 A.U. after 13 cycles Convg = 0.8689D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102062 0.001961182 0.002249312 2 6 -0.004177262 0.012184805 -0.001283102 3 8 -0.000058533 0.001227430 0.001089399 4 8 0.003358747 -0.015275751 0.000228079 5 8 -0.000366964 -0.001130127 -0.001331519 6 6 0.002618052 -0.003225752 0.002442415 7 6 -0.002876809 0.005180748 -0.004054534 8 1 0.000230174 -0.001787166 0.000260589 9 1 -0.000126614 0.000408515 0.000155031 10 1 0.001000463 -0.001459645 -0.000554580 11 1 -0.000112987 -0.000212166 0.000016432 12 6 -0.000309092 0.002126922 0.000955843 13 1 0.000187673 0.000254445 0.000099153 14 6 0.001678214 -0.000038282 -0.000028166 15 1 -0.000071235 0.000366114 -0.000084462 16 6 -0.001412687 -0.001287866 -0.000037486 17 1 0.000367252 0.000263000 0.000076987 18 6 0.001200044 0.000838593 0.000887198 19 1 -0.000047153 -0.000298584 -0.000118766 20 6 -0.000459557 -0.005018147 -0.000326488 21 1 -0.000947018 0.001832112 -0.000852365 22 6 -0.000311597 0.001243696 -0.003180198 23 1 0.000738949 0.001845926 0.003391227 ------------------------------------------------------------------- Cartesian Forces: Max 0.015275751 RMS 0.002904381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013828311 RMS 0.001484163 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04964 -0.00104 0.00138 0.00451 0.00747 Eigenvalues --- 0.00860 0.00957 0.01327 0.01396 0.01517 Eigenvalues --- 0.01676 0.01836 0.02142 0.02314 0.02650 Eigenvalues --- 0.02721 0.03256 0.03455 0.03585 0.04145 Eigenvalues --- 0.04713 0.05045 0.05341 0.06301 0.06382 Eigenvalues --- 0.06805 0.07102 0.08256 0.08483 0.09320 Eigenvalues --- 0.12016 0.13938 0.14206 0.14320 0.16806 Eigenvalues --- 0.17632 0.19057 0.20261 0.20540 0.22170 Eigenvalues --- 0.23126 0.24855 0.25466 0.29037 0.30209 Eigenvalues --- 0.30608 0.31390 0.32706 0.33405 0.39635 Eigenvalues --- 0.40142 0.40237 0.40345 0.40816 0.42808 Eigenvalues --- 0.43572 0.46561 0.52083 0.56989 0.60913 Eigenvalues --- 0.66409 0.81315 1.55184 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43176 -0.41066 -0.28416 -0.27153 -0.24319 R27 D57 D69 D99 D87 1 -0.22290 0.12993 -0.12774 0.11881 -0.11828 RFO step: Lambda0=7.090564567D-06 Lambda=-1.62866754D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.02402690 RMS(Int)= 0.00072374 Iteration 2 RMS(Cart)= 0.00061613 RMS(Int)= 0.00019144 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00019144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64309 -0.00072 0.00000 -0.00396 -0.00387 2.63923 R2 2.24895 0.00170 0.00000 0.00566 0.00566 2.25460 R3 2.79773 -0.00068 0.00000 -0.00328 -0.00318 2.79455 R4 2.63813 -0.00183 0.00000 -0.00282 -0.00285 2.63528 R5 2.26655 -0.01383 0.00000 -0.02156 -0.02166 2.24490 R6 4.58762 0.00141 0.00000 0.14958 0.15017 4.73779 R7 2.80006 0.00012 0.00000 0.00203 0.00182 2.80188 R8 5.13248 -0.00105 0.00000 0.21256 0.21229 5.34477 R9 2.04088 0.00133 0.00000 0.00032 0.00055 2.04143 R10 2.04968 -0.00001 0.00000 0.00047 0.00047 2.05015 R11 2.87306 -0.00072 0.00000 0.00194 0.00214 2.87520 R12 2.03944 -0.00024 0.00000 -0.00159 -0.00159 2.03785 R13 2.04980 -0.00005 0.00000 0.00034 0.00034 2.05014 R14 2.85952 0.00595 0.00000 0.01255 0.01255 2.87207 R15 5.63609 -0.00247 0.00000 0.08274 0.08253 5.71861 R16 2.02773 -0.00004 0.00000 0.00022 0.00022 2.02795 R17 2.64223 -0.00169 0.00000 -0.00256 -0.00248 2.63975 R18 2.58453 0.00306 0.00000 0.00657 0.00658 2.59111 R19 2.02824 0.00000 0.00000 -0.00048 -0.00048 2.02776 R20 2.59249 -0.00269 0.00000 -0.00122 -0.00115 2.59134 R21 2.03038 0.00047 0.00000 -0.00021 -0.00001 2.03038 R22 4.29214 -0.00124 0.00000 -0.00299 -0.00321 4.28894 R23 4.72258 0.00078 0.00000 0.01443 0.01444 4.73702 R24 5.00386 -0.00053 0.00000 -0.00531 -0.00541 4.99845 R25 2.03062 -0.00022 0.00000 -0.00178 -0.00149 2.02913 R26 4.23382 0.00090 0.00000 0.00082 0.00046 4.23428 R27 4.73248 0.00073 0.00000 0.02494 0.02516 4.75765 R28 4.94158 -0.00006 0.00000 0.01545 0.01532 4.95690 R29 2.01383 -0.00225 0.00000 -0.00600 -0.00580 2.00803 R30 2.58974 0.00109 0.00000 0.00737 0.00726 2.59700 R31 2.00049 0.00334 0.00000 0.01249 0.01256 2.01305 A1 2.13246 -0.00031 0.00000 -0.00319 -0.00324 2.12922 A2 1.85998 -0.00013 0.00000 0.00521 0.00524 1.86521 A3 2.29066 0.00044 0.00000 -0.00219 -0.00223 2.28843 A4 2.13610 0.00024 0.00000 0.00559 0.00576 2.14186 A5 1.41550 -0.00047 0.00000 -0.02376 -0.02325 1.39226 A6 1.85925 0.00067 0.00000 -0.00172 -0.00175 1.85750 A7 2.28766 -0.00091 0.00000 -0.00375 -0.00391 2.28375 A8 1.92252 0.00039 0.00000 0.00127 0.00120 1.92372 A9 1.85575 0.00006 0.00000 -0.00719 -0.00723 1.84852 A10 1.95013 -0.00075 0.00000 0.00796 0.00810 1.95822 A11 1.84865 -0.00021 0.00000 -0.00548 -0.00543 1.84322 A12 1.85839 -0.00015 0.00000 -0.00729 -0.00734 1.85105 A13 1.94539 -0.00101 0.00000 -0.00389 -0.00391 1.94148 A14 1.85560 -0.00032 0.00000 -0.00554 -0.00557 1.85003 A15 1.83512 0.00107 0.00000 -0.03001 -0.03040 1.80472 A16 2.13093 -0.00148 0.00000 -0.05412 -0.05367 2.07726 A17 0.88160 -0.00238 0.00000 -0.02791 -0.02739 0.85420 A18 1.31935 0.00066 0.00000 -0.02423 -0.02431 1.29504 A19 2.08660 -0.00085 0.00000 -0.00674 -0.00678 2.07982 A20 2.09800 -0.00058 0.00000 -0.00574 -0.00568 2.09232 A21 2.07012 0.00158 0.00000 0.01183 0.01177 2.08190 A22 2.07940 0.00185 0.00000 0.00372 0.00370 2.08310 A23 2.08288 -0.00295 0.00000 -0.00585 -0.00586 2.07702 A24 2.09394 0.00116 0.00000 0.00076 0.00073 2.09467 A25 2.08963 0.00137 0.00000 0.00262 0.00264 2.09226 A26 2.02310 0.00050 0.00000 0.00335 0.00327 2.02636 A27 1.70979 -0.00028 0.00000 -0.01512 -0.01502 1.69477 A28 2.13694 -0.00103 0.00000 -0.02215 -0.02233 2.11461 A29 2.09886 -0.00185 0.00000 -0.00071 -0.00072 2.09814 A30 1.64391 0.00003 0.00000 0.00307 0.00295 1.64686 A31 1.50844 0.00030 0.00000 0.01907 0.01899 1.52743 A32 1.42267 -0.00009 0.00000 -0.01185 -0.01165 1.41102 A33 2.08909 -0.00211 0.00000 -0.01063 -0.01054 2.07855 A34 2.02471 0.00092 0.00000 -0.00150 -0.00159 2.02312 A35 1.73709 -0.00051 0.00000 0.01199 0.01194 1.74903 A36 2.16500 0.00033 0.00000 0.01575 0.01529 2.18029 A37 2.09123 0.00094 0.00000 0.00547 0.00538 2.09661 A38 1.63810 0.00149 0.00000 -0.00477 -0.00485 1.63325 A39 1.48372 0.00129 0.00000 -0.01574 -0.01566 1.46806 A40 1.43408 -0.00061 0.00000 0.01974 0.01981 1.45389 A41 1.68485 -0.00054 0.00000 0.02379 0.02390 1.70875 A42 1.54527 0.00017 0.00000 0.03561 0.03580 1.58107 A43 2.09191 -0.00037 0.00000 -0.00440 -0.00491 2.08700 A44 1.88633 0.00026 0.00000 -0.00514 -0.00535 1.88098 A45 1.87704 -0.00119 0.00000 0.00135 0.00118 1.87821 A46 1.29443 0.00073 0.00000 -0.00219 -0.00196 1.29247 A47 2.28986 -0.00109 0.00000 0.00102 0.00047 2.29033 A48 2.21274 0.00009 0.00000 -0.00625 -0.00622 2.20652 A49 1.65958 0.00092 0.00000 0.00349 0.00332 1.66289 A50 1.50490 0.00036 0.00000 -0.01183 -0.01178 1.49311 A51 1.88755 -0.00117 0.00000 0.00110 0.00127 1.88882 A52 2.09149 -0.00053 0.00000 -0.00901 -0.00944 2.08205 A53 0.80934 0.00022 0.00000 -0.01005 -0.00998 0.79937 A54 0.91868 0.00028 0.00000 -0.00965 -0.00948 0.90920 A55 1.71758 -0.00191 0.00000 -0.02525 -0.02519 1.69239 A56 2.23755 -0.00007 0.00000 0.01962 0.01935 2.25689 A57 1.87398 -0.00014 0.00000 -0.00064 -0.00090 1.87308 A58 2.29314 -0.00016 0.00000 -0.00314 -0.00373 2.28941 A59 1.34010 -0.00057 0.00000 0.02250 0.02262 1.36272 A60 2.20507 0.00176 0.00000 0.00091 0.00110 2.20616 D1 3.03016 0.00067 0.00000 0.02146 0.02163 3.05179 D2 -0.12385 0.00006 0.00000 0.00939 0.00952 -0.11433 D3 -1.86537 0.00148 0.00000 -0.02427 -0.02410 -1.88947 D4 -2.25504 0.00109 0.00000 -0.02953 -0.02943 -2.28447 D5 2.79301 0.00004 0.00000 -0.04992 -0.04979 2.74322 D6 0.07006 0.00004 0.00000 -0.01473 -0.01476 0.05529 D7 1.26225 0.00078 0.00000 -0.03786 -0.03774 1.22451 D8 0.87258 0.00039 0.00000 -0.04312 -0.04307 0.82951 D9 -0.36257 -0.00066 0.00000 -0.06351 -0.06343 -0.42599 D10 -3.08551 -0.00065 0.00000 -0.02831 -0.02840 -3.11392 D11 -3.03223 -0.00014 0.00000 0.00484 0.00474 -3.02748 D12 1.77044 -0.00209 0.00000 -0.03078 -0.03091 1.73953 D13 0.12772 -0.00012 0.00000 -0.00168 -0.00178 0.12595 D14 -1.79943 -0.00226 0.00000 -0.03258 -0.03236 -1.83179 D15 1.84140 0.00017 0.00000 -0.00700 -0.00723 1.83416 D16 2.23140 -0.00006 0.00000 -0.01556 -0.01602 2.21538 D17 -0.08123 0.00022 0.00000 -0.00787 -0.00782 -0.08904 D18 -2.78779 -0.00038 0.00000 0.00588 0.00568 -2.78211 D19 -1.27963 0.00018 0.00000 -0.01444 -0.01463 -1.29427 D20 -0.88963 -0.00006 0.00000 -0.02300 -0.02342 -0.91305 D21 3.08093 0.00022 0.00000 -0.01532 -0.01522 3.06571 D22 0.37437 -0.00038 0.00000 -0.00157 -0.00172 0.37265 D23 -2.75366 0.00093 0.00000 0.01778 0.01732 -2.73634 D24 -2.37031 -0.00097 0.00000 -0.00383 -0.00338 -2.37370 D25 -2.72973 0.00023 0.00000 0.00072 0.00080 -2.72893 D26 -0.74449 0.00033 0.00000 0.01116 0.01075 -0.73374 D27 -0.36115 -0.00157 0.00000 -0.01045 -0.00995 -0.37109 D28 -0.72056 -0.00037 0.00000 -0.00590 -0.00576 -0.72632 D29 2.78635 0.00063 0.00000 0.02777 0.02759 2.81394 D30 -0.77009 0.00027 0.00000 0.01246 0.01247 -0.75762 D31 1.04043 -0.00025 0.00000 0.02898 0.02904 1.06946 D32 0.94786 0.00033 0.00000 0.04723 0.04741 0.99527 D33 -1.48332 0.00020 0.00000 0.02008 0.01991 -1.46341 D34 1.24343 -0.00017 0.00000 0.00478 0.00479 1.24821 D35 3.05395 -0.00069 0.00000 0.02130 0.02135 3.07530 D36 2.96138 -0.00010 0.00000 0.03954 0.03973 3.00111 D37 -2.77013 -0.00115 0.00000 0.00991 0.01008 -2.76005 D38 0.76767 -0.00074 0.00000 -0.00378 -0.00371 0.76396 D39 -1.03376 -0.00096 0.00000 0.00503 0.00510 -1.02866 D40 -0.91776 -0.00039 0.00000 0.02188 0.02161 -0.89615 D41 1.49480 -0.00027 0.00000 0.02378 0.02392 1.51872 D42 -1.25059 0.00014 0.00000 0.01009 0.01014 -1.24045 D43 -3.05202 -0.00008 0.00000 0.01890 0.01894 -3.03307 D44 -2.93602 0.00049 0.00000 0.03574 0.03546 -2.90056 D45 -2.13307 -0.00009 0.00000 0.02831 0.02834 -2.10473 D46 -1.59734 -0.00025 0.00000 0.02956 0.02962 -1.56772 D47 2.29966 -0.00169 0.00000 0.00403 0.00381 2.30347 D48 -1.33973 -0.00167 0.00000 -0.00800 -0.00830 -1.34803 D49 0.61212 0.00003 0.00000 0.00955 0.00957 0.62169 D50 1.14784 -0.00013 0.00000 0.01080 0.01085 1.15870 D51 -1.23834 -0.00157 0.00000 -0.01473 -0.01496 -1.25330 D52 1.40546 -0.00155 0.00000 -0.02676 -0.02707 1.37839 D53 0.00604 -0.00049 0.00000 0.00260 0.00268 0.00872 D54 -2.88816 -0.00091 0.00000 0.00864 0.00890 -2.87926 D55 2.89422 0.00007 0.00000 -0.00106 -0.00111 2.89311 D56 0.00002 -0.00034 0.00000 0.00499 0.00511 0.00513 D57 -2.78625 -0.00046 0.00000 -0.01587 -0.01584 -2.80208 D58 -0.05820 -0.00031 0.00000 -0.00061 -0.00053 -0.05873 D59 1.72295 -0.00041 0.00000 -0.00055 -0.00056 1.72239 D60 1.30346 0.00013 0.00000 -0.00274 -0.00251 1.30095 D61 0.61046 -0.00099 0.00000 -0.01206 -0.01188 0.59858 D62 -2.94467 -0.00084 0.00000 0.00320 0.00343 -2.94125 D63 -1.16352 -0.00095 0.00000 0.00326 0.00340 -1.16013 D64 -1.58302 -0.00041 0.00000 0.00107 0.00144 -1.58157 D65 -0.61058 0.00026 0.00000 -0.00923 -0.00928 -0.61987 D66 2.96172 0.00068 0.00000 0.00851 0.00836 2.97008 D67 1.19171 0.00013 0.00000 -0.00024 -0.00039 1.19132 D68 1.60017 0.00082 0.00000 -0.00396 -0.00422 1.59595 D69 2.78049 -0.00026 0.00000 -0.00355 -0.00344 2.77705 D70 0.06961 0.00017 0.00000 0.01419 0.01420 0.08381 D71 -1.70040 -0.00038 0.00000 0.00544 0.00545 -1.69495 D72 -1.29194 0.00030 0.00000 0.00173 0.00162 -1.29032 D73 0.81610 -0.00139 0.00000 -0.03694 -0.03708 0.77903 D74 -1.12705 -0.00117 0.00000 -0.04087 -0.04092 -1.16798 D75 2.92474 -0.00003 0.00000 -0.03618 -0.03629 2.88845 D76 0.98158 0.00019 0.00000 -0.04011 -0.04013 0.94145 D77 -0.86250 -0.00204 0.00000 -0.04586 -0.04592 -0.90842 D78 -0.41246 -0.00045 0.00000 -0.00388 -0.00376 -0.41621 D79 1.07175 -0.00298 0.00000 -0.04354 -0.04353 1.02822 D80 -2.97405 -0.00013 0.00000 -0.03594 -0.03602 -3.01008 D81 -2.52401 0.00146 0.00000 0.00603 0.00614 -2.51787 D82 -1.03981 -0.00107 0.00000 -0.03362 -0.03363 -1.07344 D83 0.00670 -0.00019 0.00000 0.01382 0.01379 0.02049 D84 -0.94896 -0.00103 0.00000 -0.00810 -0.00811 -0.95708 D85 -1.76577 -0.00072 0.00000 0.00974 0.00993 -1.75583 D86 -1.76187 0.00051 0.00000 0.03125 0.03120 -1.73066 D87 2.67720 -0.00034 0.00000 -0.00423 -0.00428 2.67292 D88 1.80831 -0.00118 0.00000 0.03910 0.03903 1.84735 D89 0.85265 -0.00203 0.00000 0.01718 0.01713 0.86978 D90 0.03585 -0.00171 0.00000 0.03502 0.03518 0.07103 D91 0.03975 -0.00049 0.00000 0.05653 0.05645 0.09620 D92 -1.80437 -0.00134 0.00000 0.02105 0.02096 -1.78341 D93 1.83027 -0.00031 0.00000 0.06071 0.06069 1.89095 D94 0.87461 -0.00115 0.00000 0.03879 0.03878 0.91339 D95 0.05780 -0.00084 0.00000 0.05663 0.05683 0.11463 D96 0.06170 0.00039 0.00000 0.07814 0.07810 0.13980 D97 -1.78242 -0.00046 0.00000 0.04266 0.04262 -1.73980 D98 -2.67908 -0.00005 0.00000 0.05155 0.05147 -2.62762 D99 2.64844 -0.00089 0.00000 0.02963 0.02956 2.67800 D100 1.83164 -0.00058 0.00000 0.04747 0.04761 1.87925 D101 1.83554 0.00065 0.00000 0.06898 0.06888 1.90442 D102 -0.00858 -0.00020 0.00000 0.03350 0.03339 0.02481 Item Value Threshold Converged? Maximum Force 0.013828 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.151487 0.001800 NO RMS Displacement 0.024387 0.001200 NO Predicted change in Energy=-7.239535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983116 -0.439057 2.688620 2 6 0 2.114691 1.753547 3.334219 3 8 0 1.640916 0.874671 2.360656 4 8 0 1.851722 2.912022 3.336158 5 8 0 1.604375 -1.370188 2.045968 6 6 0 4.727404 1.480839 1.989727 7 6 0 4.644449 -0.041226 1.632426 8 1 0 3.889139 2.028693 1.584551 9 1 0 5.610782 1.895267 1.515511 10 1 0 3.745578 -0.286678 1.089570 11 1 0 5.469863 -0.283986 0.971565 12 6 0 5.597911 -0.517683 3.897394 13 1 0 5.971433 -1.235828 4.601945 14 6 0 5.651937 0.841116 4.216878 15 1 0 6.072652 1.144246 5.156313 16 6 0 4.810188 -0.930470 2.853764 17 1 0 4.610108 -1.975985 2.707937 18 6 0 4.909000 1.727441 3.480078 19 1 0 4.810828 2.746960 3.802446 20 6 0 2.862621 -0.369881 3.875450 21 1 0 2.952103 -1.216023 4.511971 22 6 0 2.955304 0.948370 4.252603 23 1 0 3.151269 1.312822 5.234211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289459 0.000000 3 O 1.396619 1.394529 0.000000 4 O 3.415596 1.187948 2.268665 0.000000 5 O 1.193085 3.417270 2.267104 4.479184 0.000000 6 C 3.421340 2.950982 3.167243 3.482916 4.229046 7 C 2.890762 3.537935 3.223413 4.407232 3.343532 8 H 3.307822 2.507132 2.643598 2.828332 4.121341 9 H 4.470483 3.943405 4.185179 4.298730 5.195756 10 H 2.384628 3.443945 2.719190 4.343446 2.583300 11 H 3.889695 4.581578 4.234725 5.375566 4.156462 12 C 3.812356 4.196245 4.467440 5.109970 4.483623 13 H 4.494700 5.041621 5.313281 5.981546 5.061844 14 C 4.175484 3.758155 4.419839 4.416554 5.097595 15 H 5.031964 4.399629 5.246776 4.924861 5.996843 16 C 2.874212 3.834121 3.680485 4.873393 3.335134 17 H 3.043618 4.530866 4.130732 5.647652 3.136817 18 C 3.725710 2.798235 3.558187 3.281904 4.751055 19 H 4.403098 2.911230 3.953804 3.000163 5.506130 20 C 1.478810 2.315443 2.309994 3.476153 2.435324 21 H 2.206178 3.302530 3.273892 4.431041 2.814482 22 C 2.305678 1.482690 2.304889 2.431808 3.474185 23 H 3.303588 2.208778 3.275738 2.801583 4.444808 6 7 8 9 10 6 C 0.000000 7 C 1.565640 0.000000 8 H 1.080278 2.203940 0.000000 9 H 1.084891 2.167366 1.728186 0.000000 10 H 2.213229 1.078382 2.372037 2.901947 0.000000 11 H 2.168527 1.084886 2.867565 2.250528 1.728320 12 C 2.896734 2.503234 3.840986 3.390554 3.371702 13 H 3.968825 3.464968 4.908942 4.411337 4.265219 14 C 2.494836 2.910834 3.383333 2.900053 3.832255 15 H 3.456914 3.982825 4.278722 3.746037 4.899104 16 C 2.562777 1.519832 3.349012 3.227485 2.158760 17 H 3.532594 2.213864 4.221285 4.172507 2.494050 18 C 1.521491 2.571379 2.173452 2.092890 3.335380 19 H 2.212684 3.537040 2.506886 2.568147 4.206830 20 C 3.233966 2.883415 3.472048 4.272306 2.923639 21 H 4.097129 3.540616 4.469453 5.072225 3.634021 22 C 2.923092 3.270755 3.026160 3.929357 3.486353 23 H 3.610970 4.127455 3.791694 4.496351 4.482148 11 12 13 14 15 11 H 0.000000 12 C 2.937939 0.000000 13 H 3.786454 1.073146 0.000000 14 C 3.439631 1.396898 2.136364 0.000000 15 H 4.462658 2.138285 2.445878 1.073046 0.000000 16 C 2.096613 1.371154 2.120818 2.388543 3.346639 17 H 2.572358 2.125373 2.447101 3.361305 4.227224 18 C 3.263900 2.385232 3.341903 1.371277 2.122255 19 H 4.199387 3.359525 4.224784 2.124020 2.448234 20 C 3.903542 2.739369 3.307926 3.059963 3.773261 21 H 4.443228 2.804583 3.020735 3.407052 3.965334 22 C 4.313574 3.042837 3.740293 2.699001 3.251602 23 H 5.108407 3.335249 3.853401 2.740586 2.927280 16 17 18 19 20 16 C 0.000000 17 H 1.074430 0.000000 18 C 2.732494 3.794853 0.000000 19 H 3.797827 4.852263 1.073768 0.000000 20 C 2.269608 2.645065 2.956814 3.676349 0.000000 21 H 2.506725 2.565358 3.682150 4.434357 1.062601 22 C 2.987873 3.698138 2.240686 2.623077 1.374272 23 H 3.667546 4.396195 2.517639 2.619320 2.181981 21 22 23 21 H 0.000000 22 C 2.179881 0.000000 23 H 2.637491 1.065261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390092 1.175441 -0.221710 2 6 0 -1.485593 -1.111738 -0.185473 3 8 0 -1.967114 0.062132 0.393214 4 8 0 -1.912419 -2.185539 0.090192 5 8 0 -1.720937 2.289359 0.048809 6 6 0 0.904794 -0.694304 1.493840 7 6 0 0.993041 0.865039 1.384786 8 1 0 -0.056395 -1.010788 1.871931 9 1 0 1.635656 -1.027519 2.223085 10 1 0 0.068219 1.348212 1.657100 11 1 0 1.735456 1.217042 2.093229 12 6 0 2.337977 0.538409 -0.701034 13 1 0 2.915208 0.969797 -1.496239 14 6 0 2.239692 -0.851913 -0.607924 15 1 0 2.748700 -1.464530 -1.326979 16 6 0 1.470537 1.321608 0.016051 17 1 0 1.406358 2.376145 -0.179478 18 6 0 1.271782 -1.397728 0.195591 19 1 0 1.074967 -2.452757 0.161603 20 6 0 -0.360809 0.665789 -1.153220 21 1 0 -0.052739 1.266258 -1.973983 22 6 0 -0.406620 -0.707281 -1.118532 23 1 0 -0.119924 -1.369400 -1.902231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012146 0.9012983 0.6863365 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1181909682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603178823 A.U. after 14 cycles Convg = 0.4756D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042481 -0.002309651 -0.002625951 2 6 0.002128582 -0.006580858 0.000704539 3 8 -0.000517383 0.000552281 -0.000580541 4 8 -0.001464627 0.005580867 -0.001227955 5 8 0.000378243 0.002190251 0.001860894 6 6 -0.000516419 -0.001932340 -0.001403035 7 6 0.002997439 0.001110657 0.001344821 8 1 -0.000962313 -0.000841367 0.001954953 9 1 0.000148623 -0.000421311 0.000042429 10 1 -0.000024125 0.000707547 0.000048014 11 1 0.000262644 0.000562396 -0.000149933 12 6 -0.000170395 -0.000430002 0.000218257 13 1 0.000613462 -0.000106165 -0.000304245 14 6 0.000116111 -0.001371981 0.000058752 15 1 0.000273858 -0.000008539 -0.000008855 16 6 -0.003314651 0.002856281 0.000467445 17 1 0.000765293 0.000407327 -0.000091287 18 6 -0.000685680 -0.000654421 -0.001312657 19 1 -0.000428246 0.000007055 0.000357521 20 6 -0.000902719 0.000146685 0.000919637 21 1 0.000921299 -0.000712370 0.000280256 22 6 0.001322507 0.001687724 0.000683322 23 1 0.000100976 -0.000440066 -0.001236382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580858 RMS 0.001551131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004787466 RMS 0.000951272 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04991 -0.00210 0.00210 0.00451 0.00742 Eigenvalues --- 0.00919 0.01009 0.01335 0.01397 0.01517 Eigenvalues --- 0.01673 0.01838 0.02145 0.02323 0.02649 Eigenvalues --- 0.02719 0.03263 0.03455 0.03591 0.04146 Eigenvalues --- 0.04717 0.05042 0.05363 0.06305 0.06401 Eigenvalues --- 0.06783 0.07186 0.08251 0.08500 0.09319 Eigenvalues --- 0.12037 0.13914 0.14187 0.14300 0.16807 Eigenvalues --- 0.17683 0.19043 0.20272 0.20524 0.22195 Eigenvalues --- 0.23106 0.24866 0.25509 0.29055 0.30247 Eigenvalues --- 0.30615 0.31429 0.32749 0.33377 0.39635 Eigenvalues --- 0.40142 0.40237 0.40344 0.40816 0.42816 Eigenvalues --- 0.43568 0.46544 0.52095 0.57002 0.61206 Eigenvalues --- 0.66476 0.81580 1.55362 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42857 -0.41431 -0.28066 -0.27485 -0.24131 R27 D57 D69 D99 D87 1 -0.22157 0.12925 -0.12756 0.11931 -0.11876 RFO step: Lambda0=2.435755015D-05 Lambda=-2.15331391D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.03078225 RMS(Int)= 0.00118165 Iteration 2 RMS(Cart)= 0.00107143 RMS(Int)= 0.00033115 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00033115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63923 -0.00124 0.00000 -0.00382 -0.00349 2.63574 R2 2.25460 -0.00283 0.00000 0.00036 0.00036 2.25497 R3 2.79455 0.00120 0.00000 0.00281 0.00292 2.79747 R4 2.63528 -0.00074 0.00000 0.00156 0.00165 2.63692 R5 2.24490 0.00479 0.00000 -0.00737 -0.00708 2.23781 R6 4.73779 -0.00134 0.00000 -0.11200 -0.11144 4.62635 R7 2.80188 0.00005 0.00000 -0.00112 -0.00150 2.80037 R8 5.34477 0.00117 0.00000 -0.21067 -0.21063 5.13414 R9 2.04143 0.00051 0.00000 -0.00186 -0.00129 2.04014 R10 2.05015 -0.00006 0.00000 0.00002 0.00002 2.05017 R11 2.87520 0.00104 0.00000 -0.00439 -0.00377 2.87143 R12 2.03785 -0.00017 0.00000 0.00042 0.00042 2.03826 R13 2.05014 0.00017 0.00000 -0.00018 -0.00018 2.04996 R14 2.87207 0.00004 0.00000 0.00659 0.00659 2.87866 R15 5.71861 -0.00118 0.00000 -0.08251 -0.08318 5.63544 R16 2.02795 0.00008 0.00000 0.00003 0.00003 2.02798 R17 2.63975 -0.00266 0.00000 0.00030 0.00050 2.64026 R18 2.59111 -0.00213 0.00000 -0.00027 -0.00026 2.59084 R19 2.02776 0.00010 0.00000 -0.00011 -0.00011 2.02766 R20 2.59134 0.00070 0.00000 -0.00308 -0.00289 2.58845 R21 2.03038 0.00063 0.00000 -0.00167 -0.00133 2.02905 R22 4.28894 0.00029 0.00000 -0.02907 -0.02938 4.25956 R23 4.73702 0.00047 0.00000 0.00176 0.00171 4.73873 R24 4.99845 -0.00103 0.00000 -0.02955 -0.02952 4.96893 R25 2.02913 0.00052 0.00000 -0.00128 -0.00083 2.02829 R26 4.23428 -0.00032 0.00000 0.03770 0.03696 4.27124 R27 4.75765 -0.00036 0.00000 -0.00604 -0.00596 4.75169 R28 4.95690 -0.00062 0.00000 0.03962 0.03935 4.99625 R29 2.00803 0.00032 0.00000 -0.00115 -0.00085 2.00718 R30 2.59700 -0.00075 0.00000 0.00149 0.00103 2.59803 R31 2.01305 -0.00103 0.00000 0.00077 0.00106 2.01411 A1 2.12922 -0.00025 0.00000 0.00253 0.00258 2.13180 A2 1.86521 0.00034 0.00000 -0.00100 -0.00112 1.86410 A3 2.28843 -0.00010 0.00000 -0.00152 -0.00146 2.28696 A4 2.14186 -0.00192 0.00000 -0.00481 -0.00416 2.13770 A5 1.39226 -0.00084 0.00000 0.05545 0.05597 1.44823 A6 1.85750 0.00114 0.00000 0.00202 0.00178 1.85928 A7 2.28375 0.00077 0.00000 0.00274 0.00232 2.28607 A8 1.92372 -0.00060 0.00000 0.00119 0.00114 1.92486 A9 1.84852 -0.00003 0.00000 0.00012 0.00040 1.84892 A10 1.95822 -0.00042 0.00000 -0.00805 -0.00763 1.95060 A11 1.84322 0.00013 0.00000 0.00560 0.00523 1.84845 A12 1.85105 -0.00022 0.00000 0.00080 0.00080 1.85185 A13 1.94148 0.00087 0.00000 0.00014 0.00014 1.94162 A14 1.85003 0.00070 0.00000 -0.00593 -0.00593 1.84410 A15 1.80472 0.00034 0.00000 0.03355 0.03286 1.83758 A16 2.07726 0.00118 0.00000 0.05860 0.05875 2.13601 A17 0.85420 0.00105 0.00000 0.02148 0.02179 0.87599 A18 1.29504 0.00022 0.00000 0.02645 0.02639 1.32143 A19 2.07982 0.00134 0.00000 0.00165 0.00154 2.08136 A20 2.09232 0.00122 0.00000 -0.00016 -0.00012 2.09221 A21 2.08190 -0.00239 0.00000 -0.00116 -0.00116 2.08074 A22 2.08310 0.00043 0.00000 0.00076 0.00060 2.08370 A23 2.07702 -0.00068 0.00000 -0.00022 -0.00005 2.07697 A24 2.09467 0.00038 0.00000 0.00055 0.00045 2.09511 A25 2.09226 -0.00258 0.00000 -0.00496 -0.00500 2.08727 A26 2.02636 0.00180 0.00000 -0.00372 -0.00360 2.02276 A27 1.69477 0.00055 0.00000 0.01668 0.01684 1.71161 A28 2.11461 0.00106 0.00000 0.02224 0.02189 2.13650 A29 2.09814 0.00021 0.00000 0.00273 0.00255 2.10069 A30 1.64686 0.00176 0.00000 0.00017 -0.00012 1.64674 A31 1.52743 0.00096 0.00000 -0.01786 -0.01781 1.50961 A32 1.41102 -0.00030 0.00000 0.01376 0.01388 1.42490 A33 2.07855 0.00020 0.00000 0.00638 0.00662 2.08517 A34 2.02312 0.00061 0.00000 -0.00092 -0.00074 2.02238 A35 1.74903 -0.00047 0.00000 -0.02443 -0.02447 1.72457 A36 2.18029 -0.00064 0.00000 -0.02690 -0.02766 2.15263 A37 2.09661 -0.00081 0.00000 0.00002 -0.00039 2.09622 A38 1.63325 0.00077 0.00000 0.00810 0.00781 1.64106 A39 1.46806 0.00045 0.00000 0.02526 0.02543 1.49349 A40 1.45389 -0.00016 0.00000 -0.01243 -0.01243 1.44146 A41 1.70875 0.00101 0.00000 -0.02031 -0.02015 1.68860 A42 1.58107 0.00010 0.00000 -0.03730 -0.03697 1.54410 A43 2.08700 -0.00005 0.00000 -0.00053 -0.00056 2.08644 A44 1.88098 -0.00006 0.00000 0.00132 0.00111 1.88209 A45 1.87821 -0.00149 0.00000 0.00152 0.00107 1.87929 A46 1.29247 0.00046 0.00000 0.02781 0.02795 1.32042 A47 2.29033 -0.00112 0.00000 0.00602 0.00495 2.29528 A48 2.20652 0.00037 0.00000 -0.00085 -0.00057 2.20595 A49 1.66289 0.00021 0.00000 0.01492 0.01448 1.67738 A50 1.49311 0.00022 0.00000 0.03237 0.03196 1.52508 A51 1.88882 -0.00075 0.00000 -0.00186 -0.00146 1.88736 A52 2.08205 0.00037 0.00000 0.00286 0.00220 2.08425 A53 0.79937 0.00037 0.00000 0.00883 0.00897 0.80834 A54 0.90920 0.00050 0.00000 0.00402 0.00438 0.91358 A55 1.69239 -0.00136 0.00000 0.03414 0.03426 1.72664 A56 2.25689 0.00067 0.00000 -0.03752 -0.03798 2.21892 A57 1.87308 -0.00090 0.00000 -0.00033 -0.00084 1.87224 A58 2.28941 -0.00072 0.00000 -0.00318 -0.00417 2.28523 A59 1.36272 0.00014 0.00000 -0.03370 -0.03339 1.32932 A60 2.20616 0.00061 0.00000 0.00465 0.00497 2.21113 D1 3.05179 0.00066 0.00000 0.00360 0.00393 3.05572 D2 -0.11433 0.00042 0.00000 0.00371 0.00379 -0.11054 D3 -1.88947 0.00115 0.00000 0.01576 0.01625 -1.87322 D4 -2.28447 0.00113 0.00000 0.01964 0.02018 -2.26429 D5 2.74322 0.00053 0.00000 0.00935 0.00961 2.75282 D6 0.05529 -0.00008 0.00000 0.00967 0.00975 0.06505 D7 1.22451 0.00088 0.00000 0.01596 0.01618 1.24068 D8 0.82951 0.00086 0.00000 0.01984 0.02010 0.84961 D9 -0.42599 0.00026 0.00000 0.00954 0.00954 -0.41646 D10 -3.11392 -0.00035 0.00000 0.00987 0.00968 -3.10423 D11 -3.02748 -0.00096 0.00000 -0.01839 -0.01880 -3.04629 D12 1.73953 -0.00092 0.00000 0.00852 0.00806 1.74759 D13 0.12595 -0.00048 0.00000 -0.01433 -0.01457 0.11137 D14 -1.83179 -0.00086 0.00000 0.05102 0.05112 -1.78066 D15 1.83416 -0.00063 0.00000 0.02566 0.02529 1.85945 D16 2.21538 -0.00041 0.00000 0.02899 0.02851 2.24389 D17 -0.08904 0.00042 0.00000 0.02068 0.02092 -0.06813 D18 -2.78211 -0.00020 0.00000 0.00843 0.00827 -2.77384 D19 -1.29427 -0.00007 0.00000 0.03024 0.03008 -1.26419 D20 -0.91305 0.00015 0.00000 0.03357 0.03330 -0.87975 D21 3.06571 0.00098 0.00000 0.02526 0.02571 3.09142 D22 0.37265 0.00036 0.00000 0.01302 0.01306 0.38570 D23 -2.73634 -0.00021 0.00000 -0.03812 -0.03835 -2.77469 D24 -2.37370 0.00039 0.00000 -0.02809 -0.02875 -2.40245 D25 -2.72893 -0.00008 0.00000 -0.01051 -0.01018 -2.73911 D26 -0.73374 -0.00029 0.00000 -0.03542 -0.03572 -0.76946 D27 -0.37109 0.00032 0.00000 -0.02539 -0.02612 -0.39721 D28 -0.72632 -0.00016 0.00000 -0.00780 -0.00755 -0.73387 D29 2.81394 0.00072 0.00000 -0.02416 -0.02488 2.78906 D30 -0.75762 0.00052 0.00000 -0.01113 -0.01168 -0.76930 D31 1.06946 0.00004 0.00000 -0.02092 -0.02121 1.04825 D32 0.99527 0.00038 0.00000 -0.04564 -0.04579 0.94949 D33 -1.46341 0.00054 0.00000 -0.02477 -0.02519 -1.48860 D34 1.24821 0.00034 0.00000 -0.01175 -0.01199 1.23622 D35 3.07530 -0.00014 0.00000 -0.02153 -0.02152 3.05378 D36 3.00111 0.00021 0.00000 -0.04625 -0.04610 2.95501 D37 -2.76005 -0.00056 0.00000 -0.02048 -0.02025 -2.78031 D38 0.76396 0.00091 0.00000 -0.00473 -0.00465 0.75931 D39 -1.02866 0.00126 0.00000 -0.01133 -0.01142 -1.04008 D40 -0.89615 -0.00046 0.00000 -0.03219 -0.03241 -0.92856 D41 1.51872 -0.00113 0.00000 -0.01817 -0.01795 1.50077 D42 -1.24045 0.00034 0.00000 -0.00242 -0.00234 -1.24279 D43 -3.03307 0.00069 0.00000 -0.00902 -0.00911 -3.04218 D44 -2.90056 -0.00103 0.00000 -0.02989 -0.03010 -2.93066 D45 -2.10473 0.00017 0.00000 -0.04845 -0.04862 -2.15335 D46 -1.56772 0.00019 0.00000 -0.05551 -0.05563 -1.62335 D47 2.30347 0.00016 0.00000 -0.01295 -0.01319 2.29028 D48 -1.34803 0.00004 0.00000 -0.00257 -0.00324 -1.35126 D49 0.62169 0.00030 0.00000 -0.00498 -0.00509 0.61660 D50 1.15870 0.00032 0.00000 -0.01204 -0.01210 1.14659 D51 -1.25330 0.00029 0.00000 0.03053 0.03034 -1.22296 D52 1.37839 0.00017 0.00000 0.04090 0.04030 1.41869 D53 0.00872 0.00000 0.00000 -0.00210 -0.00204 0.00668 D54 -2.87926 -0.00063 0.00000 -0.00697 -0.00649 -2.88575 D55 2.89311 0.00094 0.00000 -0.00068 -0.00093 2.89218 D56 0.00513 0.00030 0.00000 -0.00555 -0.00539 -0.00026 D57 -2.80208 0.00094 0.00000 0.00691 0.00692 -2.79516 D58 -0.05873 -0.00028 0.00000 -0.01101 -0.01084 -0.06957 D59 1.72239 -0.00027 0.00000 -0.01175 -0.01171 1.71068 D60 1.30095 -0.00009 0.00000 -0.00619 -0.00586 1.29508 D61 0.59858 -0.00002 0.00000 0.00520 0.00556 0.60414 D62 -2.94125 -0.00124 0.00000 -0.01271 -0.01220 -2.95345 D63 -1.16013 -0.00123 0.00000 -0.01346 -0.01307 -1.17320 D64 -1.58157 -0.00104 0.00000 -0.00789 -0.00722 -1.58880 D65 -0.61987 0.00095 0.00000 0.00844 0.00821 -0.61166 D66 2.97008 0.00079 0.00000 -0.00500 -0.00557 2.96451 D67 1.19132 0.00089 0.00000 -0.01390 -0.01433 1.17699 D68 1.59595 0.00054 0.00000 -0.00583 -0.00655 1.58940 D69 2.77705 0.00031 0.00000 0.00351 0.00370 2.78075 D70 0.08381 0.00015 0.00000 -0.00994 -0.01008 0.07373 D71 -1.69495 0.00025 0.00000 -0.01883 -0.01883 -1.71378 D72 -1.29032 -0.00011 0.00000 -0.01077 -0.01105 -1.30137 D73 0.77903 0.00373 0.00000 0.04643 0.04612 0.82515 D74 -1.16798 0.00380 0.00000 0.05263 0.05253 -1.11544 D75 2.88845 0.00152 0.00000 0.04412 0.04382 2.93227 D76 0.94145 0.00159 0.00000 0.05032 0.05023 0.99167 D77 -0.90842 -0.00013 0.00000 0.05210 0.05200 -0.85643 D78 -0.41621 -0.00013 0.00000 0.00144 0.00153 -0.41468 D79 1.02822 -0.00105 0.00000 0.05555 0.05563 1.08385 D80 -3.01008 -0.00044 0.00000 0.04788 0.04766 -2.96242 D81 -2.51787 -0.00044 0.00000 -0.00278 -0.00281 -2.52067 D82 -1.07344 -0.00135 0.00000 0.05133 0.05130 -1.02214 D83 0.02049 -0.00022 0.00000 -0.01835 -0.01855 0.00194 D84 -0.95708 0.00027 0.00000 -0.01407 -0.01418 -0.97126 D85 -1.75583 0.00019 0.00000 -0.03424 -0.03390 -1.78973 D86 -1.73066 0.00053 0.00000 -0.06090 -0.06046 -1.79113 D87 2.67292 0.00033 0.00000 -0.00578 -0.00582 2.66710 D88 1.84735 0.00027 0.00000 -0.04009 -0.04036 1.80699 D89 0.86978 0.00076 0.00000 -0.03581 -0.03599 0.83379 D90 0.07103 0.00068 0.00000 -0.05598 -0.05571 0.01532 D91 0.09620 0.00102 0.00000 -0.08264 -0.08227 0.01392 D92 -1.78341 0.00082 0.00000 -0.02752 -0.02763 -1.81104 D93 1.89095 -0.00082 0.00000 -0.06787 -0.06830 1.82265 D94 0.91339 -0.00033 0.00000 -0.06359 -0.06394 0.84945 D95 0.11463 -0.00041 0.00000 -0.08376 -0.08366 0.03098 D96 0.13980 -0.00007 0.00000 -0.11042 -0.11022 0.02958 D97 -1.73980 -0.00027 0.00000 -0.05530 -0.05558 -1.79538 D98 -2.62762 -0.00073 0.00000 -0.01817 -0.01844 -2.64606 D99 2.67800 -0.00024 0.00000 -0.01389 -0.01407 2.66393 D100 1.87925 -0.00032 0.00000 -0.03406 -0.03379 1.84546 D101 1.90442 0.00001 0.00000 -0.06072 -0.06035 1.84406 D102 0.02481 -0.00018 0.00000 -0.00560 -0.00571 0.01910 Item Value Threshold Converged? Maximum Force 0.004787 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.184484 0.001800 NO RMS Displacement 0.030767 0.001200 NO Predicted change in Energy=-5.310020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983465 -0.478181 2.712050 2 6 0 2.114103 1.734077 3.287347 3 8 0 1.636726 0.822068 2.345279 4 8 0 1.861149 2.889915 3.238533 5 8 0 1.607610 -1.431776 2.101066 6 6 0 4.733536 1.503219 2.007554 7 6 0 4.633857 -0.009600 1.633814 8 1 0 3.887643 2.058517 1.631210 9 1 0 5.606777 1.924282 1.520552 10 1 0 3.737222 -0.240648 1.080599 11 1 0 5.463112 -0.255143 0.978974 12 6 0 5.587300 -0.532028 3.887889 13 1 0 5.955122 -1.264729 4.580371 14 6 0 5.666278 0.822523 4.221082 15 1 0 6.098561 1.109371 5.160313 16 6 0 4.784177 -0.919294 2.846399 17 1 0 4.572644 -1.959014 2.681710 18 6 0 4.937864 1.728262 3.496336 19 1 0 4.854667 2.744277 3.832226 20 6 0 2.866549 -0.368095 3.895053 21 1 0 2.967255 -1.196345 4.552342 22 6 0 2.945945 0.960613 4.239083 23 1 0 3.135827 1.356720 5.210177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289568 0.000000 3 O 1.394774 1.395400 0.000000 4 O 3.411189 1.184199 2.263683 0.000000 5 O 1.193278 3.418542 2.267223 4.476061 0.000000 6 C 3.461957 2.924482 3.188770 3.418894 4.288864 7 C 2.899437 3.481917 3.190712 4.320905 3.376252 8 H 3.350961 2.448161 2.665581 2.716870 4.195409 9 H 4.507758 3.918739 4.201946 4.232450 5.252947 10 H 2.407014 3.376950 2.672239 4.239899 2.644879 11 H 3.893744 4.527853 4.203380 5.288774 4.184310 12 C 3.791190 4.190344 4.451994 5.100545 4.454236 13 H 4.459073 5.041644 5.291398 5.985165 5.007565 14 C 4.187138 3.784276 4.444764 4.440554 5.103834 15 H 5.044633 4.446815 5.283458 4.981890 5.998755 16 C 2.838418 3.790001 3.631791 4.817460 3.302837 17 H 2.982890 4.477739 4.057981 5.583401 3.067010 18 C 3.769876 2.831490 3.611596 3.298799 4.798250 19 H 4.459017 2.971210 4.032499 3.055296 5.565943 20 C 1.480356 2.314003 2.308841 3.472243 2.436131 21 H 2.206870 3.303855 3.273442 4.432503 2.812972 22 C 2.308317 1.481894 2.306457 2.429010 3.476462 23 H 3.306877 2.209885 3.277315 2.804081 4.447216 6 7 8 9 10 6 C 0.000000 7 C 1.561487 0.000000 8 H 1.079595 2.198624 0.000000 9 H 1.084903 2.167787 1.727914 0.000000 10 H 2.212003 1.078603 2.368956 2.894082 0.000000 11 H 2.163816 1.084791 2.874115 2.250298 1.728940 12 C 2.899449 2.502567 3.833061 3.411470 3.374695 13 H 3.971548 3.464576 4.900610 4.433242 4.268047 14 C 2.496610 2.907280 3.376190 2.917238 3.835912 15 H 3.458077 3.979152 4.271253 3.762153 4.903319 16 C 2.564136 1.523319 3.338834 3.243527 2.162111 17 H 3.530925 2.214057 4.208721 4.183026 2.492844 18 C 1.519495 2.565458 2.165809 2.095136 3.339750 19 H 2.210051 3.530668 2.499975 2.565522 4.210691 20 C 3.248093 2.892248 3.472183 4.289767 2.948808 21 H 4.108934 3.564230 4.469256 5.088924 3.682283 22 C 2.910261 3.252351 2.982145 3.924168 3.470615 23 H 3.582028 4.111119 3.723808 4.476724 4.468408 11 12 13 14 15 11 H 0.000000 12 C 2.924701 0.000000 13 H 3.772453 1.073161 0.000000 14 C 3.422559 1.397163 2.137555 0.000000 15 H 4.444018 2.138842 2.448114 1.072989 0.000000 16 C 2.095072 1.371015 2.120636 2.387840 3.346234 17 H 2.568155 2.126190 2.449120 3.361942 4.229289 18 C 3.247599 2.384112 3.341847 1.369747 2.121099 19 H 4.184230 3.357682 4.224080 2.122041 2.446222 20 C 3.906203 2.725695 3.288297 3.059796 3.772226 21 H 4.459162 2.783425 2.988781 3.386782 3.935865 22 C 4.294474 3.054189 3.758160 2.723895 3.287822 23 H 5.090918 3.365343 3.900907 2.768909 2.973459 16 17 18 19 20 16 C 0.000000 17 H 1.073726 0.000000 18 C 2.730492 3.793811 0.000000 19 H 3.794546 4.850173 1.073327 0.000000 20 C 2.254061 2.629446 2.973891 3.693700 0.000000 21 H 2.507629 2.580349 3.681274 4.428250 1.062153 22 C 2.975351 3.687246 2.260243 2.643901 1.374818 23 H 3.672157 4.410406 2.514484 2.603551 2.185645 21 22 23 21 H 0.000000 22 C 2.179692 0.000000 23 H 2.641837 1.065823 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429609 1.145568 -0.210712 2 6 0 -1.444695 -1.143931 -0.201379 3 8 0 -1.971049 0.007132 0.386114 4 8 0 -1.825620 -2.230435 0.075628 5 8 0 -1.796787 2.245530 0.070668 6 6 0 0.934173 -0.757664 1.455238 7 6 0 0.937629 0.803584 1.428179 8 1 0 -0.017587 -1.143768 1.787806 9 1 0 1.663350 -1.093806 2.184843 10 1 0 -0.008387 1.224473 1.730322 11 1 0 1.667742 1.156200 2.148852 12 6 0 2.304222 0.670054 -0.664053 13 1 0 2.859295 1.176263 -1.430421 14 6 0 2.290818 -0.726844 -0.640383 15 1 0 2.840045 -1.271338 -1.384144 16 6 0 1.385347 1.360882 0.083014 17 1 0 1.262909 2.419242 -0.050297 18 6 0 1.358263 -1.369064 0.130397 19 1 0 1.222941 -2.429936 0.039453 20 6 0 -0.378835 0.680817 -1.144164 21 1 0 -0.081097 1.304970 -1.950362 22 6 0 -0.387230 -0.693956 -1.136954 23 1 0 -0.082067 -1.336792 -1.930437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023156 0.9026078 0.6872966 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5162940617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603370280 A.U. after 13 cycles Convg = 0.7404D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111447 -0.002601828 -0.002725046 2 6 0.003580814 -0.012880009 0.001641489 3 8 -0.000370154 -0.000246140 -0.001061799 4 8 -0.003297476 0.012958207 -0.001200614 5 8 0.000654280 0.002646384 0.002107046 6 6 -0.001387882 -0.000793696 -0.001476756 7 6 0.003657861 -0.001467812 0.002103628 8 1 -0.000350187 -0.000004155 0.001096008 9 1 0.000277075 -0.000708390 -0.000001695 10 1 -0.000328707 0.001289215 0.000237201 11 1 0.000050568 0.000243726 -0.000360633 12 6 -0.000210933 -0.000778965 0.000434231 13 1 0.000571242 -0.000036264 -0.000186667 14 6 -0.000005037 -0.001163102 0.000046696 15 1 0.000187129 -0.000076536 0.000055782 16 6 -0.002123673 0.003449908 -0.000975398 17 1 0.000465659 -0.000169270 0.000205230 18 6 -0.001182298 -0.000485384 -0.001287279 19 1 -0.000431268 0.000326232 0.000443156 20 6 -0.000800385 0.001850973 0.000697973 21 1 0.000879923 -0.001033576 0.000491365 22 6 0.001334688 0.000706114 0.001307678 23 1 -0.000059792 -0.001025634 -0.001591596 ------------------------------------------------------------------- Cartesian Forces: Max 0.012958207 RMS 0.002573932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011465546 RMS 0.001142531 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04945 -0.01052 0.00145 0.00335 0.00724 Eigenvalues --- 0.00779 0.00924 0.01332 0.01409 0.01521 Eigenvalues --- 0.01664 0.01854 0.02145 0.02320 0.02652 Eigenvalues --- 0.02721 0.03270 0.03456 0.03589 0.04132 Eigenvalues --- 0.04746 0.05042 0.05421 0.06308 0.06419 Eigenvalues --- 0.06828 0.07192 0.08289 0.08511 0.09353 Eigenvalues --- 0.12169 0.13983 0.14203 0.14353 0.16827 Eigenvalues --- 0.17808 0.19104 0.20269 0.20583 0.22242 Eigenvalues --- 0.23194 0.24857 0.25596 0.29109 0.30206 Eigenvalues --- 0.30682 0.31459 0.32747 0.33467 0.39636 Eigenvalues --- 0.40145 0.40238 0.40347 0.40817 0.42823 Eigenvalues --- 0.43643 0.46652 0.52094 0.57139 0.63468 Eigenvalues --- 0.66863 0.81966 1.55488 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43149 -0.41112 -0.28439 -0.27200 -0.24412 R27 D57 D69 D99 D98 1 -0.22183 0.13079 -0.12872 0.11946 0.11872 RFO step: Lambda0=7.605809594D-06 Lambda=-1.05736457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.03256085 RMS(Int)= 0.00107271 Iteration 2 RMS(Cart)= 0.00081767 RMS(Int)= 0.00045476 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00045475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 -0.00108 0.00000 -0.00399 -0.00397 2.63177 R2 2.25497 -0.00340 0.00000 -0.00951 -0.00951 2.24546 R3 2.79747 0.00100 0.00000 0.01040 0.01056 2.80803 R4 2.63692 0.00007 0.00000 0.00319 0.00301 2.63994 R5 2.23781 0.01147 0.00000 0.04608 0.04624 2.28405 R6 4.62635 -0.00156 0.00000 0.14235 0.14222 4.76857 R7 2.80037 -0.00014 0.00000 -0.00577 -0.00521 2.79516 R8 5.13414 0.00202 0.00000 0.10655 0.10746 5.24160 R9 2.04014 0.00022 0.00000 0.00090 0.00130 2.04144 R10 2.05017 -0.00005 0.00000 0.00043 0.00043 2.05060 R11 2.87143 0.00078 0.00000 -0.00170 -0.00143 2.87000 R12 2.03826 -0.00012 0.00000 -0.00140 -0.00140 2.03687 R13 2.04996 0.00020 0.00000 0.00038 0.00038 2.05034 R14 2.87866 -0.00187 0.00000 -0.01883 -0.01883 2.85983 R15 5.63544 -0.00019 0.00000 0.04500 0.04342 5.67886 R16 2.02798 0.00010 0.00000 0.00032 0.00032 2.02830 R17 2.64026 -0.00157 0.00000 -0.00533 -0.00522 2.63504 R18 2.59084 -0.00174 0.00000 0.00861 0.00855 2.59940 R19 2.02766 0.00010 0.00000 0.00027 0.00027 2.02793 R20 2.58845 0.00135 0.00000 -0.00073 -0.00057 2.58788 R21 2.02905 0.00051 0.00000 0.00254 0.00275 2.03180 R22 4.25956 0.00085 0.00000 -0.05784 -0.05787 4.20168 R23 4.73873 0.00032 0.00000 0.02433 0.02465 4.76338 R24 4.96893 -0.00048 0.00000 -0.08452 -0.08469 4.88424 R25 2.02829 0.00060 0.00000 0.00341 0.00321 2.03150 R26 4.27124 -0.00058 0.00000 0.07131 0.07125 4.34249 R27 4.75169 -0.00049 0.00000 0.05654 0.05635 4.80804 R28 4.99625 -0.00038 0.00000 0.11406 0.11418 5.11043 R29 2.00718 0.00067 0.00000 0.00443 0.00458 2.01176 R30 2.59803 -0.00107 0.00000 0.00063 0.00062 2.59865 R31 2.01411 -0.00149 0.00000 -0.00383 -0.00360 2.01051 A1 2.13180 -0.00016 0.00000 0.00285 0.00269 2.13449 A2 1.86410 0.00043 0.00000 0.00169 0.00184 1.86594 A3 2.28696 -0.00027 0.00000 -0.00496 -0.00510 2.28186 A4 2.13770 -0.00181 0.00000 -0.01311 -0.01330 2.12440 A5 1.44823 -0.00032 0.00000 0.07083 0.07045 1.51868 A6 1.85928 0.00089 0.00000 0.00765 0.00753 1.86681 A7 2.28607 0.00091 0.00000 0.00561 0.00588 2.29194 A8 1.92486 -0.00082 0.00000 -0.00377 -0.00385 1.92100 A9 1.84892 -0.00006 0.00000 0.00084 0.00154 1.85046 A10 1.95060 -0.00007 0.00000 -0.01011 -0.01123 1.93937 A11 1.84845 0.00013 0.00000 -0.00071 -0.00049 1.84796 A12 1.85185 -0.00028 0.00000 -0.00654 -0.00668 1.84517 A13 1.94162 0.00132 0.00000 0.01204 0.01198 1.95360 A14 1.84410 0.00066 0.00000 0.01442 0.01435 1.85845 A15 1.83758 -0.00025 0.00000 -0.01388 -0.01532 1.82226 A16 2.13601 0.00176 0.00000 0.01697 0.01444 2.15045 A17 0.87599 0.00215 0.00000 -0.00354 -0.00326 0.87274 A18 1.32143 -0.00018 0.00000 -0.00707 -0.00687 1.31456 A19 2.08136 0.00089 0.00000 -0.00592 -0.00614 2.07522 A20 2.09221 0.00122 0.00000 0.00356 0.00348 2.09568 A21 2.08074 -0.00203 0.00000 0.00203 0.00229 2.08302 A22 2.08370 -0.00013 0.00000 0.00046 0.00015 2.08384 A23 2.07697 0.00027 0.00000 0.00106 0.00152 2.07849 A24 2.09511 -0.00009 0.00000 -0.00010 -0.00036 2.09476 A25 2.08727 -0.00212 0.00000 0.00653 0.00648 2.09374 A26 2.02276 0.00115 0.00000 0.01549 0.01582 2.03858 A27 1.71161 0.00103 0.00000 0.01516 0.01528 1.72689 A28 2.13650 0.00148 0.00000 0.01657 0.01605 2.15255 A29 2.10069 0.00052 0.00000 -0.01682 -0.01725 2.08344 A30 1.64674 0.00094 0.00000 -0.00902 -0.00923 1.63751 A31 1.50961 0.00032 0.00000 -0.02218 -0.02180 1.48781 A32 1.42490 -0.00033 0.00000 -0.01270 -0.01283 1.41207 A33 2.08517 0.00071 0.00000 -0.00504 -0.00457 2.08060 A34 2.02238 0.00024 0.00000 0.00409 0.00437 2.02675 A35 1.72457 -0.00024 0.00000 -0.01462 -0.01505 1.70951 A36 2.15263 -0.00052 0.00000 -0.02198 -0.02230 2.13033 A37 2.09622 -0.00088 0.00000 -0.00095 -0.00156 2.09465 A38 1.64106 0.00017 0.00000 -0.00827 -0.00851 1.63255 A39 1.49349 -0.00007 0.00000 0.00317 0.00269 1.49618 A40 1.44146 0.00008 0.00000 0.02352 0.02371 1.46516 A41 1.68860 0.00078 0.00000 0.00338 0.00337 1.69197 A42 1.54410 -0.00003 0.00000 -0.00866 -0.00874 1.53536 A43 2.08644 0.00004 0.00000 -0.01535 -0.01650 2.06994 A44 1.88209 -0.00001 0.00000 -0.00137 -0.00156 1.88054 A45 1.87929 -0.00064 0.00000 0.01597 0.01568 1.89496 A46 1.32042 0.00006 0.00000 0.03780 0.03788 1.35831 A47 2.29528 -0.00041 0.00000 0.02551 0.02531 2.32058 A48 2.20595 0.00017 0.00000 -0.01532 -0.01630 2.18965 A49 1.67738 -0.00005 0.00000 0.04187 0.04161 1.71899 A50 1.52508 0.00020 0.00000 0.05231 0.05231 1.57739 A51 1.88736 -0.00046 0.00000 -0.00175 -0.00181 1.88555 A52 2.08425 0.00070 0.00000 0.00274 0.00297 2.08722 A53 0.80834 0.00022 0.00000 -0.01185 -0.01169 0.79665 A54 0.91358 0.00030 0.00000 -0.01729 -0.01708 0.89650 A55 1.72664 -0.00038 0.00000 0.02219 0.02209 1.74873 A56 2.21892 0.00050 0.00000 -0.02494 -0.02513 2.19379 A57 1.87224 -0.00054 0.00000 -0.01521 -0.01531 1.85693 A58 2.28523 -0.00037 0.00000 -0.02635 -0.02672 2.25851 A59 1.32932 0.00023 0.00000 -0.00290 -0.00301 1.32631 A60 2.21113 -0.00011 0.00000 -0.00948 -0.00972 2.20141 D1 3.05572 0.00025 0.00000 0.03112 0.03140 3.08712 D2 -0.11054 0.00021 0.00000 0.01518 0.01513 -0.09541 D3 -1.87322 0.00040 0.00000 -0.01806 -0.01764 -1.89086 D4 -2.26429 0.00047 0.00000 -0.02351 -0.02314 -2.28743 D5 2.75282 0.00043 0.00000 -0.06560 -0.06517 2.68765 D6 0.06505 0.00001 0.00000 0.00016 0.00023 0.06528 D7 1.24068 0.00037 0.00000 -0.03579 -0.03563 1.20506 D8 0.84961 0.00043 0.00000 -0.04124 -0.04112 0.80849 D9 -0.41646 0.00039 0.00000 -0.08333 -0.08316 -0.49961 D10 -3.10423 -0.00002 0.00000 -0.01757 -0.01776 -3.12199 D11 -3.04629 -0.00066 0.00000 -0.01417 -0.01452 -3.06080 D12 1.74759 0.00014 0.00000 -0.03773 -0.03769 1.70990 D13 0.11137 -0.00024 0.00000 -0.02289 -0.02304 0.08834 D14 -1.78066 0.00013 0.00000 0.06935 0.06968 -1.71099 D15 1.85945 -0.00050 0.00000 0.02216 0.02231 1.88176 D16 2.24389 -0.00022 0.00000 0.01487 0.01551 2.25939 D17 -0.06813 0.00022 0.00000 0.02267 0.02287 -0.04525 D18 -2.77384 0.00002 0.00000 0.04254 0.04266 -2.73119 D19 -1.26419 0.00001 0.00000 0.01265 0.01290 -1.25129 D20 -0.87975 0.00029 0.00000 0.00536 0.00610 -0.87365 D21 3.09142 0.00072 0.00000 0.01316 0.01347 3.10489 D22 0.38570 0.00052 0.00000 0.03303 0.03325 0.41895 D23 -2.77469 -0.00069 0.00000 -0.07165 -0.07054 -2.84524 D24 -2.40245 0.00088 0.00000 -0.10110 -0.10234 -2.50479 D25 -2.73911 -0.00021 0.00000 -0.02850 -0.02847 -2.76758 D26 -0.76946 -0.00062 0.00000 -0.07706 -0.07583 -0.84528 D27 -0.39721 0.00095 0.00000 -0.10651 -0.10762 -0.50483 D28 -0.73387 -0.00013 0.00000 -0.03391 -0.03375 -0.76763 D29 2.78906 0.00051 0.00000 0.02331 0.02256 2.81163 D30 -0.76930 0.00046 0.00000 0.01844 0.01789 -0.75141 D31 1.04825 0.00028 0.00000 0.04309 0.04256 1.09082 D32 0.94949 0.00043 0.00000 0.03989 0.03929 0.98878 D33 -1.48860 0.00048 0.00000 0.01886 0.01855 -1.47004 D34 1.23622 0.00042 0.00000 0.01398 0.01388 1.25010 D35 3.05378 0.00024 0.00000 0.03864 0.03855 3.09234 D36 2.95501 0.00039 0.00000 0.03544 0.03528 2.99029 D37 -2.78031 0.00008 0.00000 0.04555 0.04557 -2.73474 D38 0.75931 0.00112 0.00000 0.03584 0.03594 0.79525 D39 -1.04008 0.00129 0.00000 0.04562 0.04556 -0.99452 D40 -0.92856 -0.00007 0.00000 0.03237 0.03243 -0.89613 D41 1.50077 -0.00061 0.00000 0.03935 0.03931 1.54008 D42 -1.24279 0.00044 0.00000 0.02964 0.02968 -1.21311 D43 -3.04218 0.00061 0.00000 0.03942 0.03930 -3.00288 D44 -2.93066 -0.00075 0.00000 0.02617 0.02617 -2.90449 D45 -2.15335 0.00033 0.00000 -0.05862 -0.05862 -2.21197 D46 -1.62335 0.00042 0.00000 -0.06533 -0.06542 -1.68877 D47 2.29028 0.00075 0.00000 -0.01769 -0.01704 2.27324 D48 -1.35126 0.00066 0.00000 -0.03913 -0.03897 -1.39024 D49 0.61660 0.00026 0.00000 0.02528 0.02537 0.64197 D50 1.14659 0.00035 0.00000 0.01856 0.01857 1.16516 D51 -1.22296 0.00068 0.00000 0.06621 0.06695 -1.15601 D52 1.41869 0.00059 0.00000 0.04477 0.04501 1.46370 D53 0.00668 0.00020 0.00000 0.00369 0.00369 0.01038 D54 -2.88575 -0.00003 0.00000 -0.00262 -0.00220 -2.88795 D55 2.89218 0.00075 0.00000 0.00275 0.00257 2.89475 D56 -0.00026 0.00053 0.00000 -0.00355 -0.00332 -0.00358 D57 -2.79516 0.00115 0.00000 -0.01073 -0.01067 -2.80584 D58 -0.06957 0.00016 0.00000 0.00715 0.00699 -0.06258 D59 1.71068 -0.00020 0.00000 -0.02433 -0.02426 1.68643 D60 1.29508 -0.00013 0.00000 -0.01821 -0.01773 1.27735 D61 0.60414 0.00064 0.00000 -0.00837 -0.00810 0.59604 D62 -2.95345 -0.00034 0.00000 0.00950 0.00956 -2.94389 D63 -1.17320 -0.00070 0.00000 -0.02197 -0.02169 -1.19488 D64 -1.58880 -0.00064 0.00000 -0.01585 -0.01516 -1.60395 D65 -0.61166 0.00057 0.00000 0.01108 0.01091 -0.60075 D66 2.96451 0.00034 0.00000 0.01501 0.01438 2.97889 D67 1.17699 0.00053 0.00000 -0.01187 -0.01244 1.16456 D68 1.58940 0.00013 0.00000 -0.01466 -0.01526 1.57414 D69 2.78075 0.00035 0.00000 0.00464 0.00490 2.78566 D70 0.07373 0.00012 0.00000 0.00858 0.00838 0.08211 D71 -1.71378 0.00031 0.00000 -0.01830 -0.01844 -1.73222 D72 -1.30137 -0.00009 0.00000 -0.02110 -0.02126 -1.32263 D73 0.82515 0.00300 0.00000 0.03766 0.03745 0.86260 D74 -1.11544 0.00288 0.00000 0.03383 0.03378 -1.08167 D75 2.93227 0.00121 0.00000 0.04507 0.04473 2.97700 D76 0.99167 0.00108 0.00000 0.04125 0.04106 1.03273 D77 -0.85643 0.00066 0.00000 0.01762 0.01853 -0.83790 D78 -0.41468 -0.00005 0.00000 -0.01436 -0.01436 -0.42904 D79 1.08385 0.00002 0.00000 0.02786 0.02828 1.11213 D80 -2.96242 -0.00006 0.00000 0.02717 0.02745 -2.93497 D81 -2.52067 -0.00077 0.00000 -0.00482 -0.00544 -2.52611 D82 -1.02214 -0.00070 0.00000 0.03741 0.03720 -0.98494 D83 0.00194 -0.00013 0.00000 -0.01381 -0.01394 -0.01200 D84 -0.97126 0.00050 0.00000 -0.05908 -0.05939 -1.03065 D85 -1.78973 0.00033 0.00000 -0.05398 -0.05365 -1.84338 D86 -1.79113 0.00023 0.00000 -0.07274 -0.07175 -1.86288 D87 2.66710 0.00034 0.00000 -0.03139 -0.03109 2.63601 D88 1.80699 0.00048 0.00000 -0.00407 -0.00435 1.80264 D89 0.83379 0.00111 0.00000 -0.04933 -0.04980 0.78399 D90 0.01532 0.00094 0.00000 -0.04423 -0.04407 -0.02875 D91 0.01392 0.00084 0.00000 -0.06299 -0.06217 -0.04824 D92 -1.81104 0.00094 0.00000 -0.02164 -0.02150 -1.83254 D93 1.82265 -0.00041 0.00000 -0.01348 -0.01407 1.80858 D94 0.84945 0.00021 0.00000 -0.05874 -0.05953 0.78992 D95 0.03098 0.00005 0.00000 -0.05364 -0.05379 -0.02281 D96 0.02958 -0.00005 0.00000 -0.07240 -0.07189 -0.04231 D97 -1.79538 0.00005 0.00000 -0.03106 -0.03123 -1.82660 D98 -2.64606 -0.00053 0.00000 0.05732 0.05680 -2.58926 D99 2.66393 0.00009 0.00000 0.01206 0.01134 2.67527 D100 1.84546 -0.00007 0.00000 0.01716 0.01708 1.86254 D101 1.84406 -0.00017 0.00000 -0.00160 -0.00102 1.84305 D102 0.01910 -0.00007 0.00000 0.03975 0.03965 0.05875 Item Value Threshold Converged? Maximum Force 0.011466 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.137099 0.001800 NO RMS Displacement 0.032526 0.001200 NO Predicted change in Energy=-1.810042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978210 -0.515277 2.728666 2 6 0 2.074925 1.702911 3.273125 3 8 0 1.583500 0.768037 2.358737 4 8 0 1.788600 2.874873 3.199649 5 8 0 1.633261 -1.482642 2.131048 6 6 0 4.771252 1.518580 2.013329 7 6 0 4.628430 0.008700 1.631200 8 1 0 3.953154 2.116935 1.639572 9 1 0 5.665502 1.898742 1.530315 10 1 0 3.711373 -0.171758 1.094328 11 1 0 5.427047 -0.258133 0.946937 12 6 0 5.576136 -0.533264 3.882827 13 1 0 5.926911 -1.273022 4.576914 14 6 0 5.679314 0.814548 4.225041 15 1 0 6.114291 1.086894 5.167504 16 6 0 4.769309 -0.902067 2.831576 17 1 0 4.542922 -1.942186 2.680187 18 6 0 4.976387 1.740823 3.501650 19 1 0 4.923707 2.759935 3.839757 20 6 0 2.889829 -0.368349 3.892880 21 1 0 2.974083 -1.177583 4.579445 22 6 0 2.936784 0.965827 4.222729 23 1 0 3.112461 1.366467 5.192545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286077 0.000000 3 O 1.392673 1.396994 0.000000 4 O 3.427958 1.208668 2.277709 0.000000 5 O 1.188247 3.412793 2.262714 4.489318 0.000000 6 C 3.528366 2.981818 3.293081 3.484695 4.343751 7 C 2.915930 3.476586 3.221412 4.328928 3.383044 8 H 3.466276 2.523421 2.819926 2.773735 4.310500 9 H 4.567238 3.995995 4.315961 4.332422 5.296565 10 H 2.406849 3.307491 2.647600 4.172696 2.666787 11 H 3.890394 4.526982 4.221262 5.303653 4.158648 12 C 3.778557 4.198892 4.467368 5.140775 4.417727 13 H 4.425206 5.039230 5.286913 6.018929 4.945870 14 C 4.207820 3.832356 4.501216 4.520401 5.102199 15 H 5.061823 4.503845 5.340310 5.077492 5.991845 16 C 2.819651 3.773669 3.627975 4.825493 3.265364 17 H 2.935331 4.441769 4.025769 5.573167 2.996475 18 C 3.831000 2.910694 3.710020 3.396949 4.842083 19 H 4.542851 3.090943 4.161497 3.201850 5.634375 20 C 1.485945 2.310472 2.313323 3.494534 2.434063 21 H 2.203587 3.288191 3.263541 4.442027 2.808115 22 C 2.311873 1.479135 2.311918 2.451423 3.474090 23 H 3.301241 2.207680 3.275105 2.828344 4.436014 6 7 8 9 10 6 C 0.000000 7 C 1.564020 0.000000 8 H 1.080281 2.213757 0.000000 9 H 1.085131 2.158229 1.729648 0.000000 10 H 2.196622 1.077864 2.365135 2.880221 0.000000 11 H 2.173469 1.084991 2.879766 2.247064 1.724159 12 C 2.890143 2.502339 3.832730 3.384812 3.373983 13 H 3.962393 3.464982 4.900562 4.405699 4.271979 14 C 2.492369 2.912346 3.370532 2.904688 3.827134 15 H 3.455275 3.984436 4.263543 3.753619 4.893770 16 C 2.555203 1.513357 3.346843 3.215739 2.161160 17 H 3.531818 2.216674 4.231687 4.163546 2.518103 18 C 1.518740 2.572918 2.157730 2.094273 3.324669 19 H 2.213604 3.540368 2.489224 2.573993 4.195469 20 C 3.260822 2.877515 3.519189 4.292526 2.923264 21 H 4.133286 3.582775 4.522751 5.099481 3.701529 22 C 2.924423 3.239410 3.005121 3.945291 3.417744 23 H 3.589170 4.101813 3.727410 4.495917 4.418169 11 12 13 14 15 11 H 0.000000 12 C 2.952520 0.000000 13 H 3.802183 1.073332 0.000000 14 C 3.458359 1.394401 2.131447 0.000000 15 H 4.482698 2.136566 2.439899 1.073133 0.000000 16 C 2.097412 1.375542 2.126936 2.390946 3.349851 17 H 2.573299 2.121070 2.441472 3.358206 4.222709 18 C 3.274977 2.382534 3.338106 1.369448 2.120735 19 H 4.210759 3.357482 4.220730 2.122243 2.445295 20 C 3.889499 2.691383 3.241944 3.048082 3.760260 21 H 4.478563 2.769676 2.954371 3.378234 3.915938 22 C 4.293052 3.054339 3.752166 2.746700 3.317199 23 H 5.101159 3.375505 3.907305 2.798109 3.014925 16 17 18 19 20 16 C 0.000000 17 H 1.075183 0.000000 18 C 2.734365 3.798323 0.000000 19 H 3.801385 4.857937 1.075026 0.000000 20 C 2.223435 2.584628 2.992557 3.731708 0.000000 21 H 2.520672 2.579352 3.699724 4.455583 1.064579 22 C 2.963525 3.662739 2.297946 2.704321 1.375148 23 H 3.669546 4.393786 2.544306 2.655635 2.179056 21 22 23 21 H 0.000000 22 C 2.173211 0.000000 23 H 2.620540 1.063917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448067 1.142800 -0.200702 2 6 0 -1.456210 -1.143253 -0.207358 3 8 0 -2.007453 0.002714 0.370988 4 8 0 -1.851061 -2.250226 0.074742 5 8 0 -1.800850 2.238774 0.093094 6 6 0 1.004094 -0.791987 1.440293 7 6 0 0.932091 0.770373 1.442098 8 1 0 0.087283 -1.246694 1.786278 9 1 0 1.771222 -1.088453 2.148201 10 1 0 -0.041168 1.114700 1.751928 11 1 0 1.628406 1.153835 2.180547 12 6 0 2.277836 0.721241 -0.666992 13 1 0 2.799881 1.259267 -1.435130 14 6 0 2.318394 -0.672553 -0.674005 15 1 0 2.876100 -1.179440 -1.437970 16 6 0 1.345277 1.364652 0.113054 17 1 0 1.188130 2.420462 -0.015740 18 6 0 1.429327 -1.368394 0.101076 19 1 0 1.344496 -2.434942 -0.003615 20 6 0 -0.374877 0.683244 -1.119998 21 1 0 -0.109978 1.302830 -1.944177 22 6 0 -0.390411 -0.691791 -1.128279 23 1 0 -0.094186 -1.317650 -1.936036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008422 0.8904253 0.6791856 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8957953265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602139580 A.U. after 15 cycles Convg = 0.3047D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004398689 0.003161472 0.000618748 2 6 -0.007285006 0.029006638 -0.003742476 3 8 0.002216520 0.001814574 0.001153885 4 8 0.008074041 -0.029879850 0.002225975 5 8 -0.003287204 -0.004849094 -0.001727347 6 6 0.001846082 0.000616221 -0.001661737 7 6 -0.000420350 0.003751079 -0.001051201 8 1 -0.001287884 -0.001769031 0.000241485 9 1 0.000079702 0.000971938 0.000426568 10 1 -0.000913916 -0.001187128 0.000425887 11 1 0.000819758 0.001169969 0.000801544 12 6 -0.000072115 -0.000670149 -0.001472491 13 1 0.000287760 -0.000730198 -0.001052275 14 6 0.000060245 0.000436680 0.001150582 15 1 0.000154842 -0.000165767 -0.000029480 16 6 -0.002956553 -0.001666568 0.007592204 17 1 0.000806428 0.001037495 -0.001813943 18 6 -0.001404145 -0.001609284 -0.001474428 19 1 -0.001633016 -0.001204171 0.000081746 20 6 -0.004658847 -0.000447093 0.001424158 21 1 0.002918442 -0.000750870 -0.001138479 22 6 0.001108485 0.002237553 -0.000112046 23 1 0.001148040 0.000725583 -0.000866877 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879850 RMS 0.005536540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027256259 RMS 0.002282330 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05004 -0.00235 0.00013 0.00352 0.00750 Eigenvalues --- 0.00894 0.00959 0.01332 0.01410 0.01523 Eigenvalues --- 0.01709 0.01853 0.02163 0.02324 0.02664 Eigenvalues --- 0.02723 0.03284 0.03455 0.03626 0.04138 Eigenvalues --- 0.04760 0.05053 0.05419 0.06306 0.06445 Eigenvalues --- 0.06866 0.07281 0.08288 0.08541 0.09356 Eigenvalues --- 0.12169 0.14043 0.14217 0.14398 0.16839 Eigenvalues --- 0.17876 0.19166 0.20315 0.20604 0.22274 Eigenvalues --- 0.23279 0.24872 0.25765 0.29175 0.30179 Eigenvalues --- 0.30751 0.31513 0.32765 0.33425 0.39636 Eigenvalues --- 0.40143 0.40238 0.40350 0.40821 0.42829 Eigenvalues --- 0.43686 0.46748 0.52072 0.57195 0.64646 Eigenvalues --- 0.67723 0.81692 1.55418 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 0.44520 0.39242 0.30413 0.24417 0.23981 R27 D98 D99 D69 D57 1 0.20032 -0.13421 -0.12767 0.12621 -0.12403 RFO step: Lambda0=8.402688992D-05 Lambda=-2.74561492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.01879260 RMS(Int)= 0.00031230 Iteration 2 RMS(Cart)= 0.00026803 RMS(Int)= 0.00013909 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63177 0.00083 0.00000 0.00622 0.00613 2.63790 R2 2.24546 0.00577 0.00000 -0.00145 -0.00145 2.24401 R3 2.80803 -0.00006 0.00000 -0.00409 -0.00400 2.80403 R4 2.63994 -0.00184 0.00000 -0.00344 -0.00359 2.63634 R5 2.28405 -0.02726 0.00000 -0.00463 -0.00493 2.27912 R6 4.76857 0.00170 0.00000 -0.14039 -0.14046 4.62812 R7 2.79516 0.00054 0.00000 0.00288 0.00288 2.79804 R8 5.24160 -0.00435 0.00000 -0.16064 -0.16044 5.08116 R9 2.04144 -0.00094 0.00000 -0.00036 -0.00042 2.04102 R10 2.05060 0.00022 0.00000 -0.00072 -0.00072 2.04988 R11 2.87000 0.00117 0.00000 0.00165 0.00148 2.87149 R12 2.03687 0.00076 0.00000 0.00069 0.00069 2.03756 R13 2.05034 -0.00019 0.00000 0.00013 0.00013 2.05047 R14 2.85983 0.00216 0.00000 0.00374 0.00374 2.86357 R15 5.67886 -0.00037 0.00000 -0.07425 -0.07430 5.60456 R16 2.02830 -0.00008 0.00000 -0.00009 -0.00009 2.02821 R17 2.63504 -0.00048 0.00000 0.00191 0.00196 2.63699 R18 2.59940 -0.00276 0.00000 -0.00300 -0.00300 2.59640 R19 2.02793 -0.00001 0.00000 -0.00002 -0.00002 2.02790 R20 2.58788 0.00063 0.00000 0.00067 0.00072 2.58860 R21 2.03180 0.00014 0.00000 -0.00057 -0.00057 2.03123 R22 4.20168 -0.00183 0.00000 0.05524 0.05513 4.25681 R23 4.76338 -0.00129 0.00000 0.01268 0.01283 4.77621 R24 4.88424 -0.00079 0.00000 0.08114 0.08105 4.96529 R25 2.03150 0.00016 0.00000 -0.00052 -0.00069 2.03082 R26 4.34249 -0.00027 0.00000 -0.06896 -0.06887 4.27362 R27 4.80804 -0.00032 0.00000 -0.07587 -0.07578 4.73226 R28 5.11043 -0.00175 0.00000 -0.10283 -0.10271 5.00772 R29 2.01176 0.00128 0.00000 -0.00215 -0.00218 2.00959 R30 2.59865 0.00007 0.00000 -0.00079 -0.00069 2.59796 R31 2.01051 -0.00050 0.00000 0.00034 0.00028 2.01079 A1 2.13449 0.00018 0.00000 -0.00143 -0.00153 2.13296 A2 1.86594 -0.00059 0.00000 -0.00336 -0.00322 1.86272 A3 2.28186 0.00042 0.00000 0.00527 0.00517 2.28703 A4 2.12440 0.00189 0.00000 0.00311 0.00284 2.12725 A5 1.51868 -0.00168 0.00000 -0.00936 -0.00932 1.50936 A6 1.86681 -0.00082 0.00000 -0.00062 -0.00059 1.86621 A7 2.29194 -0.00106 0.00000 -0.00254 -0.00233 2.28962 A8 1.92100 0.00116 0.00000 0.00082 0.00073 1.92173 A9 1.85046 0.00035 0.00000 0.00399 0.00398 1.85444 A10 1.93937 -0.00070 0.00000 -0.00024 -0.00075 1.93862 A11 1.84796 0.00010 0.00000 0.00120 0.00149 1.84945 A12 1.84517 0.00099 0.00000 0.00278 0.00277 1.84794 A13 1.95360 -0.00232 0.00000 -0.00116 -0.00116 1.95244 A14 1.85845 0.00058 0.00000 -0.00669 -0.00669 1.85176 A15 1.82226 0.00136 0.00000 0.01989 0.01973 1.84199 A16 2.15045 -0.00333 0.00000 0.02149 0.02117 2.17162 A17 0.87274 -0.00472 0.00000 0.01790 0.01819 0.89093 A18 1.31456 0.00101 0.00000 0.01141 0.01133 1.32589 A19 2.07522 0.00202 0.00000 0.00209 0.00209 2.07731 A20 2.09568 -0.00062 0.00000 0.00092 0.00092 2.09660 A21 2.08302 -0.00131 0.00000 -0.00113 -0.00113 2.08189 A22 2.08384 0.00037 0.00000 0.00115 0.00114 2.08499 A23 2.07849 -0.00136 0.00000 -0.00212 -0.00207 2.07642 A24 2.09476 0.00114 0.00000 0.00078 0.00075 2.09550 A25 2.09374 -0.00093 0.00000 -0.00473 -0.00481 2.08894 A26 2.03858 0.00058 0.00000 -0.00266 -0.00277 2.03581 A27 1.72689 -0.00239 0.00000 -0.00238 -0.00230 1.72458 A28 2.15255 -0.00180 0.00000 -0.00220 -0.00230 2.15024 A29 2.08344 0.00015 0.00000 0.00221 0.00228 2.08571 A30 1.63751 0.00240 0.00000 -0.00190 -0.00197 1.63554 A31 1.48781 0.00171 0.00000 -0.00445 -0.00437 1.48344 A32 1.41207 0.00067 0.00000 0.02173 0.02178 1.43385 A33 2.08060 -0.00059 0.00000 0.00098 0.00096 2.08156 A34 2.02675 0.00034 0.00000 -0.00179 -0.00191 2.02483 A35 1.70951 0.00049 0.00000 0.00531 0.00522 1.71473 A36 2.13033 0.00047 0.00000 0.01076 0.01065 2.14097 A37 2.09465 0.00012 0.00000 0.00186 0.00200 2.09665 A38 1.63255 0.00073 0.00000 0.01513 0.01509 1.64764 A39 1.49618 0.00058 0.00000 0.01634 0.01627 1.51245 A40 1.46516 -0.00070 0.00000 -0.02995 -0.02992 1.43524 A41 1.69197 0.00061 0.00000 -0.01019 -0.01024 1.68173 A42 1.53536 0.00003 0.00000 -0.00729 -0.00742 1.52793 A43 2.06994 0.00018 0.00000 0.01424 0.01364 2.08358 A44 1.88054 -0.00042 0.00000 0.00358 0.00337 1.88391 A45 1.89496 -0.00138 0.00000 -0.01724 -0.01723 1.87774 A46 1.35831 0.00032 0.00000 -0.01005 -0.01000 1.34831 A47 2.32058 -0.00129 0.00000 -0.02585 -0.02576 2.29482 A48 2.18965 0.00079 0.00000 0.01006 0.00947 2.19912 A49 1.71899 -0.00005 0.00000 -0.01474 -0.01470 1.70429 A50 1.57739 -0.00073 0.00000 -0.01485 -0.01465 1.56274 A51 1.88555 0.00069 0.00000 -0.00182 -0.00179 1.88377 A52 2.08722 -0.00122 0.00000 -0.00067 -0.00063 2.08659 A53 0.79665 -0.00008 0.00000 0.01279 0.01279 0.80944 A54 0.89650 0.00021 0.00000 0.01569 0.01567 0.91217 A55 1.74873 -0.00127 0.00000 0.01068 0.01057 1.75931 A56 2.19379 0.00048 0.00000 -0.00239 -0.00252 2.19127 A57 1.85693 -0.00035 0.00000 0.01681 0.01676 1.87369 A58 2.25851 -0.00008 0.00000 0.02692 0.02693 2.28545 A59 1.32631 0.00004 0.00000 -0.01656 -0.01666 1.30965 A60 2.20141 0.00062 0.00000 0.00467 0.00458 2.20599 D1 3.08712 -0.00009 0.00000 -0.02398 -0.02392 3.06320 D2 -0.09541 0.00026 0.00000 -0.01279 -0.01279 -0.10820 D3 -1.89086 0.00082 0.00000 0.02822 0.02823 -1.86263 D4 -2.28743 0.00095 0.00000 0.03656 0.03649 -2.25094 D5 2.68765 0.00059 0.00000 0.05494 0.05509 2.74275 D6 0.06528 -0.00055 0.00000 0.00649 0.00646 0.07173 D7 1.20506 0.00119 0.00000 0.04046 0.04047 1.24553 D8 0.80849 0.00133 0.00000 0.04880 0.04873 0.85722 D9 -0.49961 0.00097 0.00000 0.06718 0.06733 -0.43228 D10 -3.12199 -0.00017 0.00000 0.01872 0.01870 -3.10329 D11 -3.06080 0.00044 0.00000 0.00741 0.00739 -3.05341 D12 1.70990 -0.00144 0.00000 0.03186 0.03194 1.74184 D13 0.08834 0.00000 0.00000 0.01392 0.01393 0.10226 D14 -1.71099 -0.00138 0.00000 -0.01505 -0.01479 -1.72578 D15 1.88176 -0.00051 0.00000 0.00229 0.00226 1.88401 D16 2.25939 -0.00051 0.00000 0.01276 0.01287 2.27226 D17 -0.04525 -0.00030 0.00000 -0.00955 -0.00958 -0.05483 D18 -2.73119 -0.00070 0.00000 -0.01510 -0.01507 -2.74626 D19 -1.25129 -0.00103 0.00000 0.00962 0.00960 -1.24169 D20 -0.87365 -0.00103 0.00000 0.02009 0.02021 -0.85344 D21 3.10489 -0.00082 0.00000 -0.00221 -0.00223 3.10265 D22 0.41895 -0.00122 0.00000 -0.00776 -0.00773 0.41122 D23 -2.84524 0.00196 0.00000 0.02693 0.02680 -2.81844 D24 -2.50479 -0.00138 0.00000 0.05036 0.05095 -2.45384 D25 -2.76758 0.00082 0.00000 0.01922 0.01908 -2.74851 D26 -0.84528 0.00193 0.00000 0.03045 0.03040 -0.81488 D27 -0.50483 -0.00141 0.00000 0.05387 0.05456 -0.45027 D28 -0.76763 0.00079 0.00000 0.02274 0.02268 -0.74494 D29 2.81163 0.00006 0.00000 -0.01170 -0.01153 2.80009 D30 -0.75141 -0.00023 0.00000 -0.00868 -0.00850 -0.75991 D31 1.09082 -0.00094 0.00000 -0.03270 -0.03249 1.05833 D32 0.98878 -0.00063 0.00000 -0.04317 -0.04318 0.94560 D33 -1.47004 0.00019 0.00000 -0.00644 -0.00638 -1.47642 D34 1.25010 -0.00011 0.00000 -0.00342 -0.00334 1.24676 D35 3.09234 -0.00081 0.00000 -0.02745 -0.02733 3.06501 D36 2.99029 -0.00051 0.00000 -0.03792 -0.03802 2.95227 D37 -2.73474 -0.00075 0.00000 -0.01694 -0.01694 -2.75168 D38 0.79525 -0.00024 0.00000 -0.00322 -0.00323 0.79202 D39 -0.99452 0.00039 0.00000 -0.02187 -0.02189 -1.01641 D40 -0.89613 -0.00049 0.00000 -0.02898 -0.02894 -0.92507 D41 1.54008 -0.00107 0.00000 -0.01576 -0.01577 1.52432 D42 -1.21311 -0.00056 0.00000 -0.00204 -0.00205 -1.21517 D43 -3.00288 0.00007 0.00000 -0.02068 -0.02071 -3.02360 D44 -2.90449 -0.00081 0.00000 -0.02780 -0.02776 -2.93225 D45 -2.21197 -0.00061 0.00000 0.01105 0.01105 -2.20091 D46 -1.68877 -0.00038 0.00000 0.01762 0.01769 -1.67108 D47 2.27324 -0.00134 0.00000 -0.00166 -0.00173 2.27151 D48 -1.39024 -0.00154 0.00000 0.02268 0.02261 -1.36763 D49 0.64197 0.00000 0.00000 -0.01459 -0.01444 0.62753 D50 1.16516 0.00023 0.00000 -0.00802 -0.00780 1.15736 D51 -1.15601 -0.00073 0.00000 -0.02730 -0.02722 -1.18323 D52 1.46370 -0.00093 0.00000 -0.00296 -0.00288 1.46081 D53 0.01038 -0.00082 0.00000 -0.00927 -0.00925 0.00113 D54 -2.88795 -0.00165 0.00000 -0.00850 -0.00852 -2.89647 D55 2.89475 -0.00049 0.00000 -0.00099 -0.00091 2.89384 D56 -0.00358 -0.00132 0.00000 -0.00022 -0.00018 -0.00376 D57 -2.80584 -0.00089 0.00000 0.01885 0.01888 -2.78695 D58 -0.06258 -0.00133 0.00000 0.00365 0.00360 -0.05898 D59 1.68643 0.00063 0.00000 0.02372 0.02369 1.71012 D60 1.27735 0.00044 0.00000 0.02589 0.02594 1.30329 D61 0.59604 -0.00162 0.00000 0.01030 0.01028 0.60632 D62 -2.94389 -0.00206 0.00000 -0.00490 -0.00500 -2.94889 D63 -1.19488 -0.00009 0.00000 0.01517 0.01509 -1.17980 D64 -1.60395 -0.00029 0.00000 0.01733 0.01733 -1.58662 D65 -0.60075 -0.00010 0.00000 -0.00705 -0.00699 -0.60774 D66 2.97889 0.00016 0.00000 -0.00929 -0.00918 2.96970 D67 1.16456 0.00079 0.00000 0.00808 0.00808 1.17264 D68 1.57414 0.00066 0.00000 0.01623 0.01636 1.59050 D69 2.78566 -0.00082 0.00000 -0.00633 -0.00631 2.77935 D70 0.08211 -0.00056 0.00000 -0.00856 -0.00851 0.07360 D71 -1.73222 0.00007 0.00000 0.00880 0.00876 -1.72346 D72 -1.32263 -0.00006 0.00000 0.01695 0.01703 -1.30561 D73 0.86260 0.00147 0.00000 0.00398 0.00406 0.86666 D74 -1.08167 0.00204 0.00000 0.00878 0.00880 -1.07287 D75 2.97700 0.00064 0.00000 -0.00172 -0.00170 2.97530 D76 1.03273 0.00121 0.00000 0.00308 0.00304 1.03577 D77 -0.83790 -0.00189 0.00000 0.01328 0.01354 -0.82435 D78 -0.42904 0.00024 0.00000 0.00756 0.00756 -0.42148 D79 1.11213 -0.00126 0.00000 0.01044 0.01056 1.12269 D80 -2.93497 -0.00150 0.00000 0.00848 0.00861 -2.92636 D81 -2.52611 0.00063 0.00000 0.00277 0.00262 -2.52349 D82 -0.98494 -0.00087 0.00000 0.00564 0.00563 -0.97931 D83 -0.01200 0.00048 0.00000 0.00170 0.00171 -0.01028 D84 -1.03065 0.00004 0.00000 0.02730 0.02744 -1.00321 D85 -1.84338 0.00041 0.00000 0.01197 0.01200 -1.83138 D86 -1.86288 0.00091 0.00000 0.00898 0.00886 -1.85402 D87 2.63601 0.00030 0.00000 0.00574 0.00577 2.64178 D88 1.80264 0.00042 0.00000 -0.01545 -0.01550 1.78714 D89 0.78399 -0.00002 0.00000 0.01015 0.01023 0.79421 D90 -0.02875 0.00035 0.00000 -0.00517 -0.00521 -0.03396 D91 -0.04824 0.00085 0.00000 -0.00817 -0.00836 -0.05660 D92 -1.83254 0.00024 0.00000 -0.01140 -0.01145 -1.84399 D93 1.80858 -0.00064 0.00000 -0.02003 -0.01993 1.78864 D94 0.78992 -0.00108 0.00000 0.00557 0.00579 0.79572 D95 -0.02281 -0.00071 0.00000 -0.00975 -0.00964 -0.03246 D96 -0.04231 -0.00021 0.00000 -0.01275 -0.01279 -0.05509 D97 -1.82660 -0.00082 0.00000 -0.01598 -0.01588 -1.84248 D98 -2.58926 -0.00049 0.00000 -0.05235 -0.05241 -2.64167 D99 2.67527 -0.00093 0.00000 -0.02675 -0.02668 2.64859 D100 1.86254 -0.00056 0.00000 -0.04207 -0.04212 1.82042 D101 1.84305 -0.00006 0.00000 -0.04507 -0.04527 1.79778 D102 0.05875 -0.00067 0.00000 -0.04830 -0.04836 0.01039 Item Value Threshold Converged? Maximum Force 0.027256 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.092157 0.001800 NO RMS Displacement 0.018795 0.001200 NO Predicted change in Energy=-1.128917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973167 -0.512490 2.737482 2 6 0 2.101830 1.712412 3.254289 3 8 0 1.612493 0.776850 2.342393 4 8 0 1.837367 2.885867 3.166848 5 8 0 1.601331 -1.479561 2.157292 6 6 0 4.751642 1.517380 2.020498 7 6 0 4.633431 0.009192 1.630236 8 1 0 3.916733 2.097246 1.655513 9 1 0 5.635689 1.922034 1.539458 10 1 0 3.724031 -0.181491 1.083235 11 1 0 5.444429 -0.247398 0.956586 12 6 0 5.582035 -0.539996 3.876310 13 1 0 5.951015 -1.281508 4.558914 14 6 0 5.671404 0.807579 4.227451 15 1 0 6.106700 1.079695 5.169820 16 6 0 4.775086 -0.909055 2.827317 17 1 0 4.561630 -1.949850 2.664374 18 6 0 4.953425 1.728758 3.511658 19 1 0 4.881018 2.743529 3.857918 20 6 0 2.874508 -0.364362 3.906835 21 1 0 2.981791 -1.173373 4.588648 22 6 0 2.943894 0.972151 4.221394 23 1 0 3.122741 1.385383 5.185493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287757 0.000000 3 O 1.395915 1.395092 0.000000 4 O 3.428064 1.206061 2.275576 0.000000 5 O 1.187480 3.412125 2.264018 4.486856 0.000000 6 C 3.514877 2.929468 3.241335 3.417582 4.350267 7 C 2.928336 3.456518 3.197270 4.295859 3.418744 8 H 3.429114 2.449093 2.743132 2.688832 4.290270 9 H 4.558095 3.933541 4.259373 4.243185 5.313061 10 H 2.431382 3.306340 2.638653 4.160484 2.710063 11 H 3.910438 4.504805 4.201581 5.264362 4.210621 12 C 3.784390 4.191906 4.454688 5.124686 4.436643 13 H 4.442103 5.047953 5.288911 6.018884 4.972601 14 C 4.199946 3.808888 4.475394 4.488206 5.107060 15 H 5.053455 4.484258 5.318266 5.049886 5.993619 16 C 2.831268 3.768380 3.616548 4.811123 3.293498 17 H 2.961670 4.450930 4.029389 5.572992 3.040012 18 C 3.808474 2.863232 3.665397 3.341797 4.833648 19 H 4.506953 3.025137 4.104619 3.124363 5.610968 20 C 1.483827 2.309943 2.311390 3.491021 2.434245 21 H 2.209276 3.298878 3.274753 4.450690 2.812634 22 C 2.312674 1.480658 2.311150 2.449240 3.474749 23 H 3.303967 2.208791 3.276336 2.824636 4.437634 6 7 8 9 10 6 C 0.000000 7 C 1.562341 0.000000 8 H 1.080060 2.207773 0.000000 9 H 1.084751 2.161418 1.731755 0.000000 10 H 2.195588 1.078229 2.357388 2.878784 0.000000 11 H 2.174007 1.085062 2.884391 2.254497 1.726312 12 C 2.892471 2.499261 3.828865 3.394900 3.373717 13 H 3.964320 3.461082 4.897348 4.413528 4.271983 14 C 2.494078 2.908666 3.370011 2.910085 3.828396 15 H 3.456296 3.980597 4.264002 3.756449 4.895700 16 C 2.557166 1.515338 3.338823 3.227117 2.162380 17 H 3.531624 2.216403 4.220507 4.172592 2.515684 18 C 1.519525 2.568862 2.157727 2.095808 3.325311 19 H 2.212757 3.535600 2.489601 2.572866 4.194428 20 C 3.259272 2.901079 3.494881 4.296068 2.954293 21 H 4.119213 3.588673 4.491585 5.091392 3.717885 22 C 2.899857 3.239742 2.965805 3.916736 3.433299 23 H 3.562013 4.100725 3.687537 4.460547 4.432287 11 12 13 14 15 11 H 0.000000 12 C 2.937573 0.000000 13 H 3.781902 1.073283 0.000000 14 C 3.444278 1.395437 2.133620 0.000000 15 H 4.466668 2.138187 2.443916 1.073121 0.000000 16 C 2.094146 1.373957 2.126019 2.389685 3.348977 17 H 2.567921 2.120779 2.442612 3.358307 4.224056 18 C 3.267211 2.382302 3.339706 1.369827 2.121515 19 H 4.204855 3.357573 4.223413 2.123480 2.447800 20 C 3.914351 2.713389 3.275861 3.049405 3.758657 21 H 4.484851 2.769451 2.971342 3.359859 3.896040 22 C 4.289400 3.060304 3.773020 2.732478 3.303698 23 H 5.093120 3.386616 3.937518 2.783413 2.999617 16 17 18 19 20 16 C 0.000000 17 H 1.074881 0.000000 18 C 2.730968 3.795201 0.000000 19 H 3.796674 4.853284 1.074662 0.000000 20 C 2.252609 2.627520 2.976443 3.699657 0.000000 21 H 2.527460 2.607995 3.670097 4.413972 1.063427 22 C 2.972482 3.685033 2.261503 2.649971 1.374783 23 H 3.681804 4.421563 2.504204 2.588157 2.181328 21 22 23 21 H 0.000000 22 C 2.177058 0.000000 23 H 2.631220 1.064065 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453829 1.140444 -0.204338 2 6 0 -1.433303 -1.147218 -0.208131 3 8 0 -1.986673 -0.009734 0.380252 4 8 0 -1.809612 -2.257697 0.074377 5 8 0 -1.833020 2.229094 0.080556 6 6 0 0.976532 -0.808923 1.422830 7 6 0 0.925437 0.752185 1.458040 8 1 0 0.044787 -1.252358 1.741806 9 1 0 1.727998 -1.137959 2.132561 10 1 0 -0.043316 1.103139 1.775732 11 1 0 1.630030 1.113401 2.199952 12 6 0 2.284191 0.741212 -0.639570 13 1 0 2.826240 1.293518 -1.383262 14 6 0 2.314302 -0.653415 -0.676364 15 1 0 2.877370 -1.149115 -1.443712 16 6 0 1.346634 1.372803 0.141349 17 1 0 1.199884 2.432713 0.039256 18 6 0 1.408406 -1.356606 0.072837 19 1 0 1.307759 -2.418374 -0.059145 20 6 0 -0.384068 0.692650 -1.129992 21 1 0 -0.093220 1.323348 -1.935290 22 6 0 -0.378802 -0.682101 -1.137669 23 1 0 -0.076085 -1.307804 -1.943333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012219 0.8965787 0.6829287 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0844805878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602991538 A.U. after 13 cycles Convg = 0.8571D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003986259 0.004639341 0.002304803 2 6 -0.006553682 0.024426334 -0.003195700 3 8 0.001522307 0.001061013 0.001234519 4 8 0.006392818 -0.025576770 0.002406821 5 8 -0.002957372 -0.005549266 -0.002747678 6 6 0.001222721 0.000275978 -0.001152400 7 6 -0.000903430 0.002057723 -0.000443554 8 1 0.000044466 -0.001072196 -0.000151395 9 1 0.000043523 0.000608412 0.000118552 10 1 -0.000873700 -0.000972442 0.000385214 11 1 0.000582986 0.001408327 0.000478198 12 6 -0.000041402 -0.000279223 -0.000466209 13 1 -0.000150919 -0.000546185 -0.000596797 14 6 0.000491034 -0.000269184 0.000493407 15 1 0.000130861 -0.000228413 0.000010497 16 6 -0.001347151 -0.000659163 0.005509558 17 1 0.000011067 0.000899197 -0.001115786 18 6 -0.001645006 -0.000580630 -0.001680858 19 1 -0.000535254 -0.000697760 -0.000090398 20 6 -0.001612243 -0.000021198 -0.000541519 21 1 0.001289393 -0.000756205 -0.000550743 22 6 0.000695532 0.001857144 0.000333661 23 1 0.000207190 -0.000024833 -0.000542193 ------------------------------------------------------------------- Cartesian Forces: Max 0.025576770 RMS 0.004681542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023187133 RMS 0.001964329 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05099 -0.00543 0.00256 0.00341 0.00749 Eigenvalues --- 0.00837 0.00926 0.01329 0.01409 0.01524 Eigenvalues --- 0.01653 0.01863 0.02155 0.02325 0.02642 Eigenvalues --- 0.02726 0.03300 0.03458 0.03600 0.04161 Eigenvalues --- 0.04762 0.05058 0.05428 0.06316 0.06543 Eigenvalues --- 0.06928 0.07295 0.08297 0.08577 0.09367 Eigenvalues --- 0.12166 0.14042 0.14255 0.14397 0.16847 Eigenvalues --- 0.17899 0.19160 0.20428 0.20637 0.22279 Eigenvalues --- 0.23310 0.24883 0.25678 0.29138 0.30237 Eigenvalues --- 0.30728 0.31493 0.32761 0.33500 0.39643 Eigenvalues --- 0.40145 0.40238 0.40364 0.40827 0.42833 Eigenvalues --- 0.43707 0.47166 0.52086 0.57219 0.65204 Eigenvalues --- 0.70256 0.82026 1.55479 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 0.41989 0.41257 0.27672 0.26479 0.21387 R23 D98 D87 D69 D99 1 0.20752 -0.13412 0.13370 0.12677 -0.12545 RFO step: Lambda0=8.109056692D-05 Lambda=-5.53862864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.04134731 RMS(Int)= 0.00129770 Iteration 2 RMS(Cart)= 0.00115152 RMS(Int)= 0.00056456 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00056456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63790 0.00040 0.00000 0.00063 0.00058 2.63847 R2 2.24401 0.00679 0.00000 0.01437 0.01437 2.25839 R3 2.80403 -0.00046 0.00000 -0.00546 -0.00543 2.79859 R4 2.63634 -0.00152 0.00000 -0.00012 -0.00021 2.63613 R5 2.27912 -0.02319 0.00000 -0.04201 -0.04106 2.23806 R6 4.62812 0.00177 0.00000 0.05062 0.05065 4.67877 R7 2.79804 0.00036 0.00000 0.01169 0.01187 2.80991 R8 5.08116 -0.00334 0.00000 -0.11931 -0.11870 4.96246 R9 2.04102 -0.00098 0.00000 -0.00297 -0.00272 2.03830 R10 2.04988 0.00021 0.00000 0.00049 0.00049 2.05037 R11 2.87149 0.00089 0.00000 -0.00367 -0.00330 2.86819 R12 2.03756 0.00071 0.00000 0.00219 0.00219 2.03975 R13 2.05047 -0.00019 0.00000 -0.00026 -0.00026 2.05021 R14 2.86357 0.00129 0.00000 -0.00075 -0.00075 2.86282 R15 5.60456 -0.00026 0.00000 0.03703 0.03550 5.64006 R16 2.02821 -0.00005 0.00000 -0.00044 -0.00044 2.02777 R17 2.63699 -0.00092 0.00000 0.00695 0.00776 2.64475 R18 2.59640 -0.00197 0.00000 -0.01455 -0.01415 2.58225 R19 2.02790 0.00000 0.00000 0.00028 0.00028 2.02819 R20 2.58860 0.00086 0.00000 0.00227 0.00266 2.59126 R21 2.03123 0.00020 0.00000 -0.00075 -0.00002 2.03121 R22 4.25681 -0.00190 0.00000 0.08963 0.08883 4.34564 R23 4.77621 -0.00101 0.00000 0.12788 0.12824 4.90445 R24 4.96529 -0.00096 0.00000 0.09584 0.09568 5.06097 R25 2.03082 0.00017 0.00000 -0.00101 -0.00068 2.03014 R26 4.27362 -0.00012 0.00000 -0.02661 -0.02721 4.24641 R27 4.73226 0.00008 0.00000 -0.03338 -0.03275 4.69951 R28 5.00772 -0.00101 0.00000 -0.03448 -0.03463 4.97309 R29 2.00959 0.00132 0.00000 0.00624 0.00618 2.01577 R30 2.59796 -0.00028 0.00000 -0.00843 -0.00914 2.58882 R31 2.01079 -0.00067 0.00000 -0.00560 -0.00562 2.00518 A1 2.13296 0.00007 0.00000 -0.00185 -0.00185 2.13111 A2 1.86272 -0.00032 0.00000 0.00087 0.00083 1.86355 A3 2.28703 0.00025 0.00000 0.00093 0.00096 2.28799 A4 2.12725 0.00186 0.00000 0.00882 0.00995 2.13719 A5 1.50936 -0.00137 0.00000 0.09199 0.09179 1.60115 A6 1.86621 -0.00073 0.00000 -0.00205 -0.00257 1.86364 A7 2.28962 -0.00112 0.00000 -0.00685 -0.00748 2.28214 A8 1.92173 0.00082 0.00000 0.00095 0.00097 1.92271 A9 1.85444 0.00033 0.00000 -0.00138 -0.00092 1.85353 A10 1.93862 -0.00067 0.00000 -0.00168 -0.00245 1.93618 A11 1.84945 0.00013 0.00000 -0.00274 -0.00247 1.84698 A12 1.84794 0.00064 0.00000 0.00603 0.00605 1.85399 A13 1.95244 -0.00209 0.00000 -0.01608 -0.01607 1.93637 A14 1.85176 0.00132 0.00000 0.00458 0.00459 1.85635 A15 1.84199 0.00117 0.00000 -0.02804 -0.02892 1.81307 A16 2.17162 -0.00291 0.00000 -0.00090 -0.00334 2.16828 A17 0.89093 -0.00423 0.00000 -0.00267 -0.00295 0.88798 A18 1.32589 0.00090 0.00000 -0.02122 -0.02068 1.30521 A19 2.07731 0.00166 0.00000 0.01025 0.01033 2.08763 A20 2.09660 -0.00049 0.00000 -0.00542 -0.00525 2.09135 A21 2.08189 -0.00110 0.00000 -0.00548 -0.00579 2.07610 A22 2.08499 0.00016 0.00000 -0.00776 -0.00766 2.07733 A23 2.07642 -0.00103 0.00000 0.00126 0.00093 2.07735 A24 2.09550 0.00097 0.00000 0.00469 0.00483 2.10033 A25 2.08894 -0.00018 0.00000 0.02025 0.01959 2.10853 A26 2.03581 0.00032 0.00000 -0.02245 -0.02343 2.01238 A27 1.72458 -0.00243 0.00000 -0.02496 -0.02462 1.69996 A28 2.15024 -0.00195 0.00000 -0.03275 -0.03273 2.11751 A29 2.08571 -0.00010 0.00000 0.01541 0.01650 2.10221 A30 1.63554 0.00191 0.00000 -0.01487 -0.01518 1.62036 A31 1.48344 0.00135 0.00000 -0.02920 -0.02896 1.45448 A32 1.43385 0.00044 0.00000 0.03568 0.03585 1.46970 A33 2.08156 -0.00058 0.00000 -0.00046 -0.00068 2.08088 A34 2.02483 0.00044 0.00000 0.00139 0.00124 2.02607 A35 1.71473 0.00045 0.00000 0.00735 0.00737 1.72210 A36 2.14097 0.00036 0.00000 0.00370 0.00293 2.14390 A37 2.09665 -0.00002 0.00000 -0.00743 -0.00708 2.08957 A38 1.64764 0.00051 0.00000 0.01337 0.01297 1.66061 A39 1.51245 0.00042 0.00000 0.03024 0.03042 1.54287 A40 1.43524 -0.00037 0.00000 -0.02312 -0.02290 1.41234 A41 1.68173 0.00042 0.00000 -0.01246 -0.01278 1.66896 A42 1.52793 -0.00001 0.00000 -0.03275 -0.03282 1.49512 A43 2.08358 0.00001 0.00000 -0.00437 -0.00438 2.07919 A44 1.88391 -0.00033 0.00000 0.00519 0.00496 1.88887 A45 1.87774 -0.00096 0.00000 -0.02483 -0.02535 1.85239 A46 1.34831 0.00032 0.00000 0.04913 0.04969 1.39800 A47 2.29482 -0.00086 0.00000 -0.03396 -0.03540 2.25942 A48 2.19912 0.00057 0.00000 0.00380 0.00411 2.20323 A49 1.70429 -0.00002 0.00000 0.01993 0.01890 1.72319 A50 1.56274 -0.00050 0.00000 0.03466 0.03382 1.59655 A51 1.88377 0.00057 0.00000 -0.00208 -0.00164 1.88212 A52 2.08659 -0.00096 0.00000 -0.00648 -0.00723 2.07936 A53 0.80944 -0.00016 0.00000 -0.00687 -0.00685 0.80259 A54 0.91217 0.00016 0.00000 -0.00677 -0.00679 0.90539 A55 1.75931 -0.00108 0.00000 0.05820 0.05827 1.81758 A56 2.19127 0.00056 0.00000 -0.03863 -0.03901 2.15226 A57 1.87369 -0.00036 0.00000 0.01864 0.01828 1.89197 A58 2.28545 -0.00018 0.00000 0.02059 0.01944 2.30489 A59 1.30965 0.00021 0.00000 -0.02175 -0.02120 1.28846 A60 2.20599 0.00037 0.00000 -0.00763 -0.00766 2.19833 D1 3.06320 0.00001 0.00000 0.02428 0.02485 3.08804 D2 -0.10820 0.00020 0.00000 0.02288 0.02299 -0.08521 D3 -1.86263 0.00052 0.00000 0.01920 0.02006 -1.84257 D4 -2.25094 0.00057 0.00000 0.03742 0.03854 -2.21240 D5 2.74275 0.00020 0.00000 -0.00118 -0.00075 2.74199 D6 0.07173 -0.00043 0.00000 -0.01117 -0.01102 0.06072 D7 1.24553 0.00073 0.00000 0.01756 0.01790 1.26343 D8 0.85722 0.00078 0.00000 0.03577 0.03639 0.89360 D9 -0.43228 0.00041 0.00000 -0.00282 -0.00291 -0.43519 D10 -3.10329 -0.00022 0.00000 -0.01281 -0.01317 -3.11647 D11 -3.05341 0.00029 0.00000 -0.03093 -0.03160 -3.08500 D12 1.74184 -0.00131 0.00000 -0.00388 -0.00482 1.73702 D13 0.10226 -0.00002 0.00000 -0.02549 -0.02575 0.07652 D14 -1.72578 -0.00104 0.00000 0.07946 0.07774 -1.64803 D15 1.88401 -0.00047 0.00000 0.04544 0.04530 1.92931 D16 2.27226 -0.00047 0.00000 0.05484 0.05463 2.32689 D17 -0.05483 -0.00023 0.00000 0.01783 0.01820 -0.03663 D18 -2.74626 -0.00035 0.00000 0.05142 0.05113 -2.69513 D19 -1.24169 -0.00085 0.00000 0.05140 0.05161 -1.19008 D20 -0.85344 -0.00086 0.00000 0.06080 0.06094 -0.79250 D21 3.10265 -0.00061 0.00000 0.02379 0.02451 3.12717 D22 0.41122 -0.00073 0.00000 0.05738 0.05744 0.46866 D23 -2.81844 0.00155 0.00000 -0.04704 -0.04595 -2.86439 D24 -2.45384 -0.00158 0.00000 -0.07771 -0.07902 -2.53286 D25 -2.74851 0.00062 0.00000 -0.00403 -0.00376 -2.75227 D26 -0.81488 0.00156 0.00000 -0.05189 -0.05059 -0.86547 D27 -0.45027 -0.00157 0.00000 -0.08256 -0.08367 -0.53394 D28 -0.74494 0.00062 0.00000 -0.00888 -0.00841 -0.75335 D29 2.80009 0.00000 0.00000 0.05231 0.05165 2.85174 D30 -0.75991 -0.00041 0.00000 0.03444 0.03413 -0.72578 D31 1.05833 -0.00072 0.00000 0.03240 0.03220 1.09053 D32 0.94560 -0.00039 0.00000 0.00701 0.00648 0.95208 D33 -1.47642 0.00013 0.00000 0.04832 0.04800 -1.42842 D34 1.24676 -0.00029 0.00000 0.03045 0.03047 1.27724 D35 3.06501 -0.00059 0.00000 0.02841 0.02854 3.09355 D36 2.95227 -0.00026 0.00000 0.00303 0.00282 2.95510 D37 -2.75168 -0.00037 0.00000 0.06647 0.06676 -2.68492 D38 0.79202 -0.00045 0.00000 0.02841 0.02852 0.82054 D39 -1.01641 0.00036 0.00000 0.03898 0.03833 -0.97808 D40 -0.92507 -0.00010 0.00000 0.01691 0.01714 -0.90792 D41 1.52432 -0.00084 0.00000 0.06478 0.06508 1.58940 D42 -1.21517 -0.00092 0.00000 0.02672 0.02684 -1.18832 D43 -3.02360 -0.00011 0.00000 0.03729 0.03665 -2.98695 D44 -2.93225 -0.00057 0.00000 0.01523 0.01547 -2.91678 D45 -2.20091 -0.00054 0.00000 -0.06192 -0.06299 -2.26390 D46 -1.67108 -0.00041 0.00000 -0.05436 -0.05523 -1.72631 D47 2.27151 -0.00106 0.00000 -0.03355 -0.03386 2.23765 D48 -1.36763 -0.00131 0.00000 -0.00836 -0.00943 -1.37706 D49 0.62753 0.00005 0.00000 0.01579 0.01608 0.64361 D50 1.15736 0.00018 0.00000 0.02335 0.02384 1.18120 D51 -1.18323 -0.00047 0.00000 0.04416 0.04521 -1.13802 D52 1.46081 -0.00072 0.00000 0.06935 0.06964 1.53045 D53 0.00113 -0.00064 0.00000 -0.00872 -0.00866 -0.00752 D54 -2.89647 -0.00127 0.00000 -0.00113 -0.00085 -2.89732 D55 2.89384 -0.00039 0.00000 -0.01237 -0.01257 2.88127 D56 -0.00376 -0.00102 0.00000 -0.00478 -0.00476 -0.00852 D57 -2.78695 -0.00127 0.00000 -0.03443 -0.03474 -2.82169 D58 -0.05898 -0.00110 0.00000 -0.00392 -0.00361 -0.06259 D59 1.71012 0.00046 0.00000 -0.00029 -0.00014 1.70998 D60 1.30329 0.00024 0.00000 0.01709 0.01726 1.32056 D61 0.60632 -0.00184 0.00000 -0.03301 -0.03308 0.57324 D62 -2.94889 -0.00167 0.00000 -0.00250 -0.00195 -2.95084 D63 -1.17980 -0.00011 0.00000 0.00113 0.00152 -1.17827 D64 -1.58662 -0.00032 0.00000 0.01851 0.01893 -1.56769 D65 -0.60774 -0.00012 0.00000 -0.00834 -0.00843 -0.61617 D66 2.96970 0.00021 0.00000 0.00805 0.00765 2.97735 D67 1.17264 0.00059 0.00000 0.00799 0.00769 1.18033 D68 1.59050 0.00039 0.00000 0.01558 0.01509 1.60558 D69 2.77935 -0.00064 0.00000 0.00107 0.00127 2.78062 D70 0.07360 -0.00031 0.00000 0.01746 0.01735 0.09096 D71 -1.72346 0.00007 0.00000 0.01740 0.01740 -1.70606 D72 -1.30561 -0.00013 0.00000 0.02499 0.02479 -1.28081 D73 0.86666 0.00078 0.00000 0.03807 0.03824 0.90490 D74 -1.07287 0.00121 0.00000 0.04326 0.04339 -1.02948 D75 2.97530 0.00060 0.00000 0.05139 0.05143 3.02673 D76 1.03577 0.00103 0.00000 0.05658 0.05658 1.09235 D77 -0.82435 -0.00157 0.00000 0.04423 0.04425 -0.78010 D78 -0.42148 0.00019 0.00000 -0.00778 -0.00784 -0.42933 D79 1.12269 -0.00105 0.00000 0.05473 0.05532 1.17802 D80 -2.92636 -0.00116 0.00000 0.04057 0.04071 -2.88564 D81 -2.52349 0.00060 0.00000 -0.01144 -0.01138 -2.53487 D82 -0.97931 -0.00064 0.00000 0.05107 0.05179 -0.92752 D83 -0.01028 0.00037 0.00000 -0.00399 -0.00431 -0.01459 D84 -1.00321 -0.00011 0.00000 -0.02654 -0.02614 -1.02935 D85 -1.83138 0.00031 0.00000 -0.03332 -0.03272 -1.86411 D86 -1.85402 0.00064 0.00000 -0.06393 -0.06428 -1.91830 D87 2.64178 0.00007 0.00000 -0.03999 -0.03979 2.60199 D88 1.78714 0.00032 0.00000 -0.02600 -0.02687 1.76027 D89 0.79421 -0.00017 0.00000 -0.04855 -0.04870 0.74551 D90 -0.03396 0.00026 0.00000 -0.05533 -0.05528 -0.08924 D91 -0.05660 0.00059 0.00000 -0.08593 -0.08684 -0.14344 D92 -1.84399 0.00002 0.00000 -0.06199 -0.06235 -1.90633 D93 1.78864 -0.00042 0.00000 -0.06427 -0.06375 1.72490 D94 0.79572 -0.00091 0.00000 -0.08682 -0.08558 0.71014 D95 -0.03246 -0.00048 0.00000 -0.09360 -0.09216 -0.12462 D96 -0.05509 -0.00015 0.00000 -0.12421 -0.12372 -0.17881 D97 -1.84248 -0.00072 0.00000 -0.10027 -0.09923 -1.94171 D98 -2.64167 -0.00010 0.00000 -0.01205 -0.01261 -2.65428 D99 2.64859 -0.00059 0.00000 -0.03460 -0.03445 2.61414 D100 1.82042 -0.00016 0.00000 -0.04138 -0.04103 1.77939 D101 1.79778 0.00017 0.00000 -0.07199 -0.07259 1.72519 D102 0.01039 -0.00040 0.00000 -0.04805 -0.04809 -0.03770 Item Value Threshold Converged? Maximum Force 0.023187 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.204774 0.001800 NO RMS Displacement 0.041296 0.001200 NO Predicted change in Energy=-1.653521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962488 -0.553038 2.779323 2 6 0 2.100527 1.693059 3.196582 3 8 0 1.589098 0.718423 2.339554 4 8 0 1.867997 2.846097 3.058486 5 8 0 1.593267 -1.548602 2.230907 6 6 0 4.782967 1.544282 2.031568 7 6 0 4.607377 0.043660 1.634333 8 1 0 3.983064 2.164675 1.659150 9 1 0 5.694277 1.921631 1.579495 10 1 0 3.662933 -0.135359 1.143356 11 1 0 5.376955 -0.208391 0.912334 12 6 0 5.592043 -0.552481 3.860970 13 1 0 5.954525 -1.311390 4.527382 14 6 0 5.672099 0.793355 4.236519 15 1 0 6.090652 1.043103 5.192735 16 6 0 4.796028 -0.898498 2.805570 17 1 0 4.576971 -1.931357 2.604175 18 6 0 4.957763 1.725287 3.528345 19 1 0 4.888071 2.733182 3.893612 20 6 0 2.867513 -0.356853 3.935031 21 1 0 2.981611 -1.144897 4.644830 22 6 0 2.943749 0.985760 4.196428 23 1 0 3.095414 1.427341 5.149277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288692 0.000000 3 O 1.396221 1.394980 0.000000 4 O 3.411888 1.184330 2.263105 0.000000 5 O 1.195086 3.420263 2.269631 4.480373 0.000000 6 C 3.593464 2.928289 3.313261 3.353555 4.447454 7 C 2.943210 3.383110 3.172169 4.169660 3.460644 8 H 3.566998 2.475896 2.878483 2.626020 4.452691 9 H 4.635711 3.947436 4.344870 4.205052 5.411574 10 H 2.396322 3.162271 2.541777 3.972228 2.731949 11 H 3.906790 4.423604 4.152566 5.123343 4.225056 12 C 3.787299 4.204111 4.466932 5.105177 4.431656 13 H 4.423478 5.064685 5.288070 6.011826 4.934636 14 C 4.206829 3.827148 4.502776 4.480257 5.113132 15 H 5.041226 4.508677 5.339480 5.063262 5.976273 16 C 2.854641 3.759625 3.621603 4.760181 3.318215 17 H 2.960736 4.429459 4.002343 5.510808 3.031225 18 C 3.837118 2.876613 3.711456 3.320186 4.870475 19 H 4.538713 3.055832 4.166242 3.135448 5.652786 20 C 1.480952 2.309916 2.310002 3.467889 2.438853 21 H 2.206586 3.305710 3.274958 4.436739 2.813805 22 C 2.310619 1.486939 2.313985 2.431668 3.479952 23 H 3.289697 2.207583 3.265899 2.809062 4.430526 6 7 8 9 10 6 C 0.000000 7 C 1.562208 0.000000 8 H 1.078623 2.211128 0.000000 9 H 1.085011 2.170515 1.730221 0.000000 10 H 2.205581 1.079389 2.378798 2.923659 0.000000 11 H 2.162722 1.084925 2.851685 2.254505 1.731061 12 C 2.897884 2.506564 3.849644 3.367018 3.358702 13 H 3.969445 3.467088 4.918987 4.382943 4.252772 14 C 2.493242 2.909819 3.372860 2.886741 3.803539 15 H 3.457484 3.982615 4.264513 3.739576 4.866216 16 C 2.562503 1.514941 3.370195 3.203629 2.151566 17 H 3.528509 2.200502 4.245383 4.140514 2.488989 18 C 1.517781 2.556936 2.153367 2.092611 3.290404 19 H 2.211727 3.523728 2.476904 2.581418 4.158532 20 C 3.302491 2.912172 3.575218 4.327890 2.911220 21 H 4.160012 3.621998 4.568419 5.114531 3.707247 22 C 2.895045 3.196801 2.984592 3.910191 3.330973 23 H 3.547058 4.068838 3.675945 4.443170 4.337224 11 12 13 14 15 11 H 0.000000 12 C 2.976427 0.000000 13 H 3.823449 1.073051 0.000000 14 C 3.484366 1.399543 2.143435 0.000000 15 H 4.516352 2.137311 2.450482 1.073271 0.000000 16 C 2.097156 1.366469 2.115947 2.382747 3.338327 17 H 2.543799 2.123959 2.445554 3.359748 4.223658 18 C 3.279992 2.387714 3.348584 1.371234 2.125795 19 H 4.216619 3.360390 4.230549 2.120192 2.447507 20 C 3.931416 2.732548 3.285066 3.046240 3.732335 21 H 4.532796 2.789220 2.979888 3.340998 3.841052 22 C 4.258140 3.080938 3.801473 2.735419 3.301350 23 H 5.082592 3.436945 4.007732 2.806132 3.020096 16 17 18 19 20 16 C 0.000000 17 H 1.074869 0.000000 18 C 2.726318 3.790796 0.000000 19 H 3.792282 4.849469 1.074304 0.000000 20 C 2.299615 2.678150 2.978228 3.692247 0.000000 21 H 2.595323 2.707022 3.659190 4.386161 1.066698 22 C 2.985942 3.703006 2.247106 2.631647 1.369945 23 H 3.714106 4.466924 2.486873 2.548634 2.170180 21 22 23 21 H 0.000000 22 C 2.177658 0.000000 23 H 2.623704 1.061093 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508042 1.100991 -0.197663 2 6 0 -1.390947 -1.184654 -0.212813 3 8 0 -2.005208 -0.074856 0.367706 4 8 0 -1.691429 -2.295731 0.066214 5 8 0 -1.927078 2.178264 0.105851 6 6 0 1.047324 -0.873407 1.378676 7 6 0 0.866183 0.674364 1.488615 8 1 0 0.169389 -1.413849 1.695821 9 1 0 1.848145 -1.180116 2.043405 10 1 0 -0.141965 0.943475 1.764831 11 1 0 1.505822 1.034856 2.287345 12 6 0 2.252364 0.879026 -0.589721 13 1 0 2.757761 1.511812 -1.293706 14 6 0 2.342090 -0.511451 -0.721044 15 1 0 2.912345 -0.922128 -1.532256 16 6 0 1.297345 1.405415 0.233741 17 1 0 1.088818 2.459795 0.221777 18 6 0 1.476181 -1.303894 -0.012159 19 1 0 1.430723 -2.357804 -0.215472 20 6 0 -0.421941 0.704335 -1.123010 21 1 0 -0.151945 1.361381 -1.918773 22 6 0 -0.356004 -0.663848 -1.144822 23 1 0 -0.056694 -1.260095 -1.969941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038625 0.8937577 0.6818592 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0038772886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602789583 A.U. after 16 cycles Convg = 0.4092D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016625 -0.005582237 -0.004922678 2 6 0.004793598 -0.012172068 0.001758122 3 8 0.001055046 -0.000474752 -0.000247138 4 8 -0.003614249 0.012394479 -0.001630490 5 8 0.000957906 0.005876486 0.004220288 6 6 0.000362709 -0.001318084 0.001083194 7 6 -0.000044537 0.002879254 -0.001724874 8 1 -0.001330307 -0.000964749 -0.000678846 9 1 0.000047535 -0.000774084 -0.000455435 10 1 0.001017695 0.001245720 -0.000624549 11 1 -0.000123975 -0.000352064 0.000051300 12 6 -0.000377341 0.000606560 -0.000124779 13 1 0.000633783 0.000378354 0.000016832 14 6 -0.001636841 0.000489013 0.000039134 15 1 0.000075928 0.000699374 -0.000276894 16 6 -0.002456176 -0.002387523 0.000203909 17 1 0.000258571 0.000329229 0.001284917 18 6 0.003585306 -0.000193455 0.001479806 19 1 -0.000601859 -0.000229913 -0.000044085 20 6 -0.004132153 -0.002603479 0.001084839 21 1 0.003117285 0.000972973 -0.002783777 22 6 -0.003621940 -0.000510434 0.000739100 23 1 0.002050641 0.001691401 0.001552102 ------------------------------------------------------------------- Cartesian Forces: Max 0.012394479 RMS 0.002888090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011196403 RMS 0.001252938 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 26 27 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05015 -0.00171 0.00096 0.00314 0.00642 Eigenvalues --- 0.00801 0.00913 0.01321 0.01412 0.01529 Eigenvalues --- 0.01666 0.01866 0.02154 0.02324 0.02609 Eigenvalues --- 0.02716 0.03305 0.03456 0.03602 0.04173 Eigenvalues --- 0.04774 0.05070 0.05423 0.06313 0.06477 Eigenvalues --- 0.06937 0.07247 0.08281 0.08622 0.09365 Eigenvalues --- 0.12146 0.14076 0.14227 0.14426 0.16827 Eigenvalues --- 0.17886 0.19216 0.20466 0.20690 0.22317 Eigenvalues --- 0.23361 0.24869 0.25858 0.29135 0.30241 Eigenvalues --- 0.30701 0.31517 0.32702 0.33421 0.39646 Eigenvalues --- 0.40141 0.40238 0.40373 0.40830 0.42821 Eigenvalues --- 0.43803 0.47293 0.52055 0.57196 0.65207 Eigenvalues --- 0.71494 0.81684 1.54934 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42609 -0.41465 -0.27890 -0.27199 -0.22838 R27 D69 D98 D57 D87 1 -0.21698 -0.12515 0.12494 0.12471 -0.12237 RFO step: Lambda0=1.030802434D-05 Lambda=-2.46631252D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02269535 RMS(Int)= 0.00049339 Iteration 2 RMS(Cart)= 0.00055646 RMS(Int)= 0.00020280 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63847 -0.00155 0.00000 -0.00284 -0.00290 2.63557 R2 2.25839 -0.00713 0.00000 0.00214 0.00214 2.26052 R3 2.79859 -0.00066 0.00000 0.00476 0.00477 2.80337 R4 2.63613 -0.00033 0.00000 0.00724 0.00718 2.64331 R5 2.23806 0.01120 0.00000 -0.00554 -0.00521 2.23285 R6 4.67877 -0.00139 0.00000 0.00714 0.00751 4.68627 R7 2.80991 -0.00085 0.00000 -0.00663 -0.00661 2.80330 R8 4.96246 0.00198 0.00000 0.10390 0.10367 5.06613 R9 2.03830 0.00169 0.00000 -0.00211 -0.00223 2.03607 R10 2.05037 -0.00004 0.00000 -0.00016 -0.00016 2.05021 R11 2.86819 0.00068 0.00000 -0.00282 -0.00289 2.86530 R12 2.03975 -0.00081 0.00000 -0.00043 -0.00043 2.03932 R13 2.05021 -0.00004 0.00000 -0.00057 -0.00057 2.04964 R14 2.86282 0.00402 0.00000 0.00001 0.00001 2.86283 R15 5.64006 -0.00046 0.00000 0.02125 0.02111 5.66118 R16 2.02777 -0.00004 0.00000 -0.00003 -0.00003 2.02774 R17 2.64475 -0.00057 0.00000 -0.00271 -0.00239 2.64237 R18 2.58225 0.00076 0.00000 0.00353 0.00372 2.58598 R19 2.02819 -0.00005 0.00000 0.00008 0.00008 2.02827 R20 2.59126 -0.00275 0.00000 0.00017 0.00030 2.59155 R21 2.03121 0.00016 0.00000 -0.00039 -0.00040 2.03081 R22 4.34564 0.00008 0.00000 -0.10412 -0.10428 4.24136 R23 4.90445 -0.00082 0.00000 -0.17433 -0.17424 4.73021 R24 5.06097 -0.00090 0.00000 -0.11081 -0.11070 4.95027 R25 2.03014 -0.00021 0.00000 -0.00065 -0.00050 2.02964 R26 4.24641 0.00052 0.00000 0.06762 0.06733 4.31375 R27 4.69951 0.00028 0.00000 0.02537 0.02564 4.72515 R28 4.97309 0.00007 0.00000 0.05551 0.05533 5.02842 R29 2.01577 -0.00211 0.00000 -0.00188 -0.00207 2.01370 R30 2.58882 0.00123 0.00000 0.00181 0.00156 2.59038 R31 2.00518 0.00214 0.00000 -0.00214 -0.00220 2.00298 A1 2.13111 0.00003 0.00000 0.00419 0.00433 2.13544 A2 1.86355 -0.00015 0.00000 -0.00080 -0.00116 1.86239 A3 2.28799 0.00012 0.00000 -0.00298 -0.00284 2.28515 A4 2.13719 -0.00154 0.00000 -0.00252 -0.00197 2.13522 A5 1.60115 -0.00060 0.00000 -0.06109 -0.06127 1.53988 A6 1.86364 0.00049 0.00000 -0.00144 -0.00172 1.86192 A7 2.28214 0.00105 0.00000 0.00412 0.00382 2.28596 A8 1.92271 0.00035 0.00000 -0.00211 -0.00264 1.92007 A9 1.85353 -0.00027 0.00000 0.00045 0.00049 1.85402 A10 1.93618 0.00009 0.00000 0.00430 0.00433 1.94051 A11 1.84698 0.00029 0.00000 0.00125 0.00126 1.84823 A12 1.85399 -0.00068 0.00000 0.00366 0.00366 1.85765 A13 1.93637 0.00281 0.00000 0.00304 0.00305 1.93941 A14 1.85635 -0.00082 0.00000 -0.00362 -0.00361 1.85273 A15 1.81307 -0.00045 0.00000 0.00953 0.00945 1.82252 A16 2.16828 0.00155 0.00000 -0.00481 -0.00482 2.16347 A17 0.88798 0.00209 0.00000 -0.01061 -0.01056 0.87742 A18 1.30521 -0.00029 0.00000 0.01030 0.01035 1.31556 A19 2.08763 -0.00043 0.00000 0.00170 0.00178 2.08941 A20 2.09135 0.00064 0.00000 0.00318 0.00319 2.09454 A21 2.07610 -0.00009 0.00000 -0.00640 -0.00649 2.06961 A22 2.07733 0.00120 0.00000 0.00061 0.00070 2.07802 A23 2.07735 -0.00077 0.00000 0.00181 0.00166 2.07901 A24 2.10033 -0.00032 0.00000 -0.00199 -0.00190 2.09844 A25 2.10853 -0.00178 0.00000 -0.00953 -0.01044 2.09809 A26 2.01238 0.00181 0.00000 -0.00556 -0.00579 2.00659 A27 1.69996 0.00118 0.00000 0.02533 0.02549 1.72545 A28 2.11751 0.00091 0.00000 0.04080 0.04103 2.15854 A29 2.10221 -0.00025 0.00000 -0.00070 -0.00064 2.10158 A30 1.62036 -0.00004 0.00000 0.02573 0.02579 1.64615 A31 1.45448 0.00005 0.00000 0.02362 0.02352 1.47800 A32 1.46970 -0.00041 0.00000 -0.02246 -0.02247 1.44723 A33 2.08088 -0.00038 0.00000 0.00422 0.00383 2.08471 A34 2.02607 0.00045 0.00000 0.00441 0.00428 2.03035 A35 1.72210 -0.00078 0.00000 -0.00706 -0.00696 1.71514 A36 2.14390 -0.00025 0.00000 -0.00668 -0.00685 2.13706 A37 2.08957 0.00006 0.00000 0.00165 0.00185 2.09142 A38 1.66061 0.00063 0.00000 -0.01279 -0.01279 1.64782 A39 1.54287 0.00039 0.00000 -0.02044 -0.02028 1.52259 A40 1.41234 -0.00040 0.00000 0.00536 0.00547 1.41782 A41 1.66896 -0.00029 0.00000 0.00283 0.00286 1.67182 A42 1.49512 -0.00030 0.00000 0.00348 0.00351 1.49863 A43 2.07919 -0.00008 0.00000 0.00701 0.00697 2.08616 A44 1.88887 0.00039 0.00000 -0.00308 -0.00324 1.88563 A45 1.85239 -0.00075 0.00000 0.01932 0.01917 1.87156 A46 1.39800 -0.00010 0.00000 -0.05153 -0.05123 1.34677 A47 2.25942 -0.00059 0.00000 0.02976 0.02978 2.28920 A48 2.20323 0.00016 0.00000 0.00905 0.00888 2.21211 A49 1.72319 0.00016 0.00000 -0.01351 -0.01359 1.70960 A50 1.59655 0.00023 0.00000 -0.01534 -0.01555 1.58100 A51 1.88212 -0.00105 0.00000 0.00269 0.00260 1.88472 A52 2.07936 0.00057 0.00000 0.01429 0.01362 2.09299 A53 0.80259 0.00053 0.00000 -0.00420 -0.00422 0.79836 A54 0.90539 0.00045 0.00000 -0.00381 -0.00382 0.90157 A55 1.81758 -0.00117 0.00000 -0.02857 -0.02880 1.78878 A56 2.15226 0.00001 0.00000 -0.00399 -0.00413 2.14813 A57 1.89197 -0.00047 0.00000 -0.01811 -0.01833 1.87365 A58 2.30489 -0.00045 0.00000 -0.02186 -0.02209 2.28280 A59 1.28846 -0.00046 0.00000 -0.00866 -0.00834 1.28011 A60 2.19833 0.00103 0.00000 0.01039 0.00966 2.20800 D1 3.08804 0.00018 0.00000 -0.06359 -0.06350 3.02455 D2 -0.08521 0.00023 0.00000 -0.05161 -0.05152 -0.13673 D3 -1.84257 0.00088 0.00000 0.01478 0.01502 -1.82755 D4 -2.21240 0.00072 0.00000 0.00345 0.00350 -2.20890 D5 2.74199 0.00099 0.00000 0.06293 0.06297 2.80497 D6 0.06072 0.00005 0.00000 0.03596 0.03602 0.09673 D7 1.26343 0.00092 0.00000 0.02844 0.02860 1.29203 D8 0.89360 0.00076 0.00000 0.01711 0.01708 0.91068 D9 -0.43519 0.00104 0.00000 0.07659 0.07656 -0.35863 D10 -3.11647 0.00010 0.00000 0.04962 0.04960 -3.06687 D11 -3.08500 -0.00067 0.00000 0.05436 0.05425 -3.03075 D12 1.73702 0.00003 0.00000 0.03692 0.03682 1.77384 D13 0.07652 -0.00037 0.00000 0.04721 0.04709 0.12361 D14 -1.64803 -0.00035 0.00000 -0.02061 -0.02098 -1.66901 D15 1.92931 -0.00033 0.00000 -0.04808 -0.04814 1.88117 D16 2.32689 -0.00034 0.00000 -0.05428 -0.05424 2.27266 D17 -0.03663 0.00043 0.00000 -0.02353 -0.02338 -0.06000 D18 -2.69513 -0.00083 0.00000 -0.07529 -0.07542 -2.77056 D19 -1.19008 0.00006 0.00000 -0.05593 -0.05605 -1.24613 D20 -0.79250 0.00005 0.00000 -0.06213 -0.06215 -0.85465 D21 3.12717 0.00082 0.00000 -0.03138 -0.03129 3.09588 D22 0.46866 -0.00044 0.00000 -0.08314 -0.08334 0.38533 D23 -2.86439 -0.00076 0.00000 0.00491 0.00522 -2.85917 D24 -2.53286 0.00066 0.00000 0.00815 0.00771 -2.52515 D25 -2.75227 -0.00072 0.00000 -0.00988 -0.00976 -2.76203 D26 -0.86547 -0.00052 0.00000 0.00875 0.00912 -0.85634 D27 -0.53394 0.00090 0.00000 0.01200 0.01162 -0.52232 D28 -0.75335 -0.00048 0.00000 -0.00603 -0.00585 -0.75920 D29 2.85174 0.00039 0.00000 -0.02583 -0.02597 2.82577 D30 -0.72578 0.00071 0.00000 -0.00105 -0.00108 -0.72686 D31 1.09053 0.00021 0.00000 -0.00768 -0.00775 1.08278 D32 0.95208 0.00036 0.00000 0.00534 0.00523 0.95731 D33 -1.42842 0.00027 0.00000 -0.02250 -0.02257 -1.45099 D34 1.27724 0.00060 0.00000 0.00227 0.00232 1.27956 D35 3.09355 0.00010 0.00000 -0.00435 -0.00434 3.08921 D36 2.95510 0.00025 0.00000 0.00867 0.00864 2.96373 D37 -2.68492 0.00005 0.00000 -0.06190 -0.06184 -2.74676 D38 0.82054 0.00071 0.00000 -0.01594 -0.01617 0.80437 D39 -0.97808 0.00036 0.00000 -0.01777 -0.01796 -0.99605 D40 -0.90792 -0.00053 0.00000 -0.00629 -0.00593 -0.91385 D41 1.58940 -0.00010 0.00000 -0.06573 -0.06567 1.52373 D42 -1.18832 0.00056 0.00000 -0.01978 -0.02001 -1.20833 D43 -2.98695 0.00021 0.00000 -0.02160 -0.02180 -3.00874 D44 -2.91678 -0.00068 0.00000 -0.01012 -0.00976 -2.92654 D45 -2.26390 0.00088 0.00000 0.01607 0.01575 -2.24816 D46 -1.72631 0.00062 0.00000 0.01114 0.01095 -1.71536 D47 2.23765 0.00041 0.00000 0.01479 0.01431 2.25196 D48 -1.37706 0.00042 0.00000 -0.02502 -0.02508 -1.40214 D49 0.64361 0.00006 0.00000 -0.00605 -0.00604 0.63757 D50 1.18120 -0.00021 0.00000 -0.01098 -0.01084 1.17036 D51 -1.13802 -0.00042 0.00000 -0.00733 -0.00748 -1.14550 D52 1.53045 -0.00040 0.00000 -0.04713 -0.04687 1.48358 D53 -0.00752 0.00003 0.00000 -0.00147 -0.00153 -0.00905 D54 -2.89732 -0.00042 0.00000 -0.00309 -0.00326 -2.90058 D55 2.88127 0.00064 0.00000 -0.00767 -0.00765 2.87362 D56 -0.00852 0.00019 0.00000 -0.00929 -0.00938 -0.01790 D57 -2.82169 0.00065 0.00000 0.03000 0.02988 -2.79182 D58 -0.06259 0.00035 0.00000 -0.01944 -0.01949 -0.08208 D59 1.70998 -0.00043 0.00000 -0.01408 -0.01401 1.69596 D60 1.32056 -0.00004 0.00000 -0.03118 -0.03132 1.28924 D61 0.57324 0.00019 0.00000 0.03644 0.03623 0.60947 D62 -2.95084 -0.00010 0.00000 -0.01300 -0.01314 -2.96397 D63 -1.17827 -0.00089 0.00000 -0.00764 -0.00765 -1.18593 D64 -1.56769 -0.00050 0.00000 -0.02474 -0.02497 -1.59266 D65 -0.61617 0.00104 0.00000 0.00222 0.00235 -0.61382 D66 2.97735 0.00061 0.00000 -0.02419 -0.02405 2.95330 D67 1.18033 0.00042 0.00000 -0.01269 -0.01257 1.16776 D68 1.60558 0.00085 0.00000 -0.01815 -0.01813 1.58746 D69 2.78062 0.00036 0.00000 0.00018 0.00020 2.78082 D70 0.09096 -0.00007 0.00000 -0.02622 -0.02620 0.06476 D71 -1.70606 -0.00026 0.00000 -0.01472 -0.01471 -1.72078 D72 -1.28081 0.00017 0.00000 -0.02019 -0.02027 -1.30108 D73 0.90490 0.00193 0.00000 -0.01580 -0.01598 0.88892 D74 -1.02948 0.00178 0.00000 -0.01767 -0.01779 -1.04727 D75 3.02673 0.00028 0.00000 -0.01729 -0.01724 3.00949 D76 1.09235 0.00012 0.00000 -0.01917 -0.01905 1.07330 D77 -0.78010 -0.00005 0.00000 -0.01346 -0.01373 -0.79384 D78 -0.42933 -0.00021 0.00000 0.00293 0.00295 -0.42637 D79 1.17802 -0.00127 0.00000 -0.02167 -0.02171 1.15630 D80 -2.88564 0.00035 0.00000 -0.01349 -0.01353 -2.89918 D81 -2.53487 0.00019 0.00000 0.00290 0.00315 -2.53171 D82 -0.92752 -0.00087 0.00000 -0.02169 -0.02151 -0.94904 D83 -0.01459 -0.00028 0.00000 -0.00742 -0.00748 -0.02207 D84 -1.02935 0.00048 0.00000 0.00312 0.00332 -1.02604 D85 -1.86411 0.00019 0.00000 0.01455 0.01458 -1.84953 D86 -1.91830 0.00079 0.00000 0.02692 0.02665 -1.89165 D87 2.60199 0.00086 0.00000 0.04998 0.05016 2.65214 D88 1.76027 -0.00076 0.00000 0.00226 0.00214 1.76241 D89 0.74551 0.00001 0.00000 0.01280 0.01294 0.75845 D90 -0.08924 -0.00028 0.00000 0.02424 0.02420 -0.06504 D91 -0.14344 0.00031 0.00000 0.03660 0.03627 -0.10717 D92 -1.90633 0.00039 0.00000 0.05967 0.05977 -1.84656 D93 1.72490 -0.00063 0.00000 0.00874 0.00887 1.73376 D94 0.71014 0.00013 0.00000 0.01928 0.01967 0.72980 D95 -0.12462 -0.00015 0.00000 0.03072 0.03092 -0.09369 D96 -0.17881 0.00044 0.00000 0.04308 0.04300 -0.13582 D97 -1.94171 0.00051 0.00000 0.06615 0.06650 -1.87521 D98 -2.65428 -0.00124 0.00000 -0.03578 -0.03591 -2.69019 D99 2.61414 -0.00048 0.00000 -0.02524 -0.02511 2.58903 D100 1.77939 -0.00076 0.00000 -0.01380 -0.01385 1.76554 D101 1.72519 -0.00017 0.00000 -0.00144 -0.00178 1.72341 D102 -0.03770 -0.00009 0.00000 0.02163 0.02172 -0.01598 Item Value Threshold Converged? Maximum Force 0.011196 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.112001 0.001800 NO RMS Displacement 0.022730 0.001200 NO Predicted change in Energy=-9.822071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971950 -0.540182 2.755264 2 6 0 2.095708 1.697235 3.219587 3 8 0 1.627386 0.737827 2.315817 4 8 0 1.830489 2.844147 3.117754 5 8 0 1.580674 -1.531208 2.211474 6 6 0 4.776412 1.540801 2.023356 7 6 0 4.611216 0.034187 1.640888 8 1 0 3.965808 2.147108 1.654314 9 1 0 5.677774 1.922137 1.555174 10 1 0 3.685945 -0.152159 1.117683 11 1 0 5.409682 -0.225281 0.954202 12 6 0 5.580568 -0.547264 3.871655 13 1 0 5.941602 -1.302691 4.542765 14 6 0 5.678017 0.801114 4.228824 15 1 0 6.107450 1.059318 5.177994 16 6 0 4.761358 -0.891244 2.830887 17 1 0 4.536007 -1.923423 2.634139 18 6 0 4.969738 1.733465 3.514841 19 1 0 4.895236 2.741271 3.878616 20 6 0 2.872094 -0.362092 3.920910 21 1 0 3.014793 -1.168805 4.602351 22 6 0 2.931692 0.976390 4.210606 23 1 0 3.115789 1.408338 5.160859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288438 0.000000 3 O 1.394685 1.398781 0.000000 4 O 3.406625 1.181574 2.262948 0.000000 5 O 1.196218 3.421169 2.271914 4.475207 0.000000 6 C 3.568079 2.939663 3.262923 3.402188 4.436820 7 C 2.921893 3.403792 3.139089 4.220125 3.458354 8 H 3.522654 2.479868 2.809249 2.680879 4.419197 9 H 4.608292 3.956267 4.287984 4.253629 5.398383 10 H 2.402085 3.219801 2.542689 4.052265 2.744143 11 H 3.893711 4.450895 4.133683 5.187771 4.236446 12 C 3.777367 4.196096 4.438439 5.112057 4.441115 13 H 4.419809 5.053836 5.266448 6.010672 4.950236 14 C 4.207777 3.828124 4.480091 4.495769 5.128123 15 H 5.052759 4.509586 5.326010 5.071745 6.000230 16 C 2.812429 3.735907 3.569447 4.756620 3.303025 17 H 2.915889 4.405334 3.955206 5.503038 3.011057 18 C 3.838380 2.889384 3.687854 3.353532 4.882889 19 H 4.536017 3.059687 4.139441 3.159457 5.658600 20 C 1.483477 2.309860 2.309858 3.465540 2.440650 21 H 2.212333 3.312241 3.284568 4.439638 2.811464 22 C 2.310653 1.483443 2.312650 2.428063 3.479918 23 H 3.300300 2.211913 3.280120 2.808526 4.438060 6 7 8 9 10 6 C 0.000000 7 C 1.563156 0.000000 8 H 1.077441 2.209336 0.000000 9 H 1.084926 2.170080 1.729528 0.000000 10 H 2.208048 1.079164 2.377589 2.908863 0.000000 11 H 2.159437 1.084624 2.864116 2.245984 1.733015 12 C 2.902223 2.500810 3.844957 3.387252 3.366016 13 H 3.973731 3.460934 4.914064 4.403955 4.259448 14 C 2.494819 2.902354 3.372161 2.899155 3.815269 15 H 3.457634 3.975013 4.264533 3.748853 4.880316 16 C 2.562651 1.514947 3.353925 3.222169 2.153562 17 H 3.525862 2.196461 4.225448 4.154049 2.481857 18 C 1.516253 2.554953 2.154191 2.092178 3.309089 19 H 2.212971 3.523691 2.482818 2.584905 4.178166 20 C 3.293652 2.894837 3.553837 4.322759 2.926518 21 H 4.134790 3.572957 4.537691 5.092217 3.691466 22 C 2.916439 3.211230 2.995765 3.935317 3.377676 23 H 3.552343 4.063839 3.682957 4.452945 4.371212 11 12 13 14 15 11 H 0.000000 12 C 2.940138 0.000000 13 H 3.784381 1.073035 0.000000 14 C 3.442186 1.398280 2.143369 0.000000 15 H 4.469619 2.136640 2.451552 1.073315 0.000000 16 C 2.094225 1.368439 2.119620 2.378774 3.335501 17 H 2.543459 2.125175 2.450278 3.357128 4.223432 18 C 3.253784 2.387918 3.349536 1.371390 2.124839 19 H 4.197295 3.359194 4.229610 2.121226 2.446796 20 C 3.906332 2.715243 3.270063 3.053042 3.750759 21 H 4.464832 2.739239 2.930476 3.333596 3.854922 22 C 4.264811 3.074566 3.790000 2.751973 3.320867 23 H 5.062274 3.400230 3.964460 2.793282 3.012000 16 17 18 19 20 16 C 0.000000 17 H 1.074656 0.000000 18 C 2.720352 3.786369 0.000000 19 H 3.782965 4.841191 1.074037 0.000000 20 C 2.244431 2.619569 2.992718 3.704828 0.000000 21 H 2.503121 2.599499 3.664377 4.398699 1.065604 22 C 2.956241 3.669876 2.282736 2.660925 1.370770 23 H 3.663979 4.416103 2.500442 2.566571 2.175151 21 22 23 21 H 0.000000 22 C 2.182254 0.000000 23 H 2.638901 1.059929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496848 1.098801 -0.187074 2 6 0 -1.393643 -1.187128 -0.215747 3 8 0 -1.970642 -0.072957 0.402544 4 8 0 -1.723912 -2.292756 0.038472 5 8 0 -1.933100 2.177245 0.091460 6 6 0 1.037956 -0.846658 1.400737 7 6 0 0.875643 0.706384 1.472671 8 1 0 0.148524 -1.365388 1.718080 9 1 0 1.824424 -1.146679 2.085222 10 1 0 -0.118165 0.996454 1.777301 11 1 0 1.551127 1.077523 2.235813 12 6 0 2.248824 0.858040 -0.611898 13 1 0 2.756255 1.473485 -1.329636 14 6 0 2.347163 -0.534004 -0.699822 15 1 0 2.925431 -0.966708 -1.493785 16 6 0 1.274981 1.396518 0.184529 17 1 0 1.065010 2.449906 0.150282 18 6 0 1.482785 -1.311348 0.027706 19 1 0 1.428512 -2.367738 -0.158436 20 6 0 -0.413923 0.699571 -1.119058 21 1 0 -0.117045 1.366167 -1.895605 22 6 0 -0.364273 -0.669942 -1.150369 23 1 0 -0.034845 -1.270689 -1.959090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2050766 0.8947838 0.6830202 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5823536316 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603092764 A.U. after 13 cycles Convg = 0.9502D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002229330 -0.007091673 -0.004512483 2 6 0.005632313 -0.016856879 0.002468899 3 8 -0.000257799 -0.001146469 0.001358164 4 8 -0.004263219 0.017584234 -0.002494531 5 8 0.003227931 0.007944474 0.004283946 6 6 -0.000045131 -0.002060927 0.001053385 7 6 0.000608894 0.003621538 -0.001792751 8 1 -0.002034824 -0.000136021 -0.000663243 9 1 -0.000000005 -0.000603948 -0.000453598 10 1 0.000862829 0.001552361 -0.000536444 11 1 -0.000407879 -0.000794145 -0.000192925 12 6 -0.000771316 0.000996786 -0.000188260 13 1 0.000469249 0.000381245 0.000102108 14 6 -0.001386533 0.001293945 0.000560338 15 1 0.000024670 0.000627452 -0.000220460 16 6 0.000255243 -0.003993628 -0.002172831 17 1 0.000254976 -0.000157944 0.001503150 18 6 0.002063456 -0.001176938 0.002440270 19 1 -0.000059800 -0.000012110 -0.000232997 20 6 -0.001203139 -0.002553369 -0.000090364 21 1 -0.000707734 0.001625193 -0.000887899 22 6 -0.000489787 -0.000554522 -0.001505908 23 1 0.000456937 0.001511344 0.002174435 ------------------------------------------------------------------- Cartesian Forces: Max 0.017584234 RMS 0.003653177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015869907 RMS 0.001613931 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 25 26 27 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04795 -0.00625 0.00240 0.00387 0.00721 Eigenvalues --- 0.00841 0.01052 0.01309 0.01380 0.01533 Eigenvalues --- 0.01663 0.01793 0.02143 0.02297 0.02594 Eigenvalues --- 0.02732 0.03304 0.03454 0.03594 0.04165 Eigenvalues --- 0.04754 0.05040 0.05442 0.06329 0.06445 Eigenvalues --- 0.07028 0.07372 0.08290 0.08613 0.09358 Eigenvalues --- 0.12353 0.14034 0.14230 0.14384 0.16826 Eigenvalues --- 0.17851 0.19173 0.20543 0.20754 0.22239 Eigenvalues --- 0.23295 0.24878 0.25761 0.29094 0.30233 Eigenvalues --- 0.30675 0.31457 0.32662 0.33453 0.39673 Eigenvalues --- 0.40148 0.40238 0.40402 0.40834 0.42856 Eigenvalues --- 0.43844 0.48027 0.52069 0.57231 0.65345 Eigenvalues --- 0.74859 0.82344 1.55782 Eigenvectors required to have negative eigenvalues: R26 R22 R28 R24 R27 1 -0.42142 -0.41671 -0.28393 -0.26250 -0.22007 R23 D98 D99 D69 D57 1 -0.21665 0.12817 0.12605 -0.12474 0.12159 RFO step: Lambda0=1.721248437D-05 Lambda=-6.30176743D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04035939 RMS(Int)= 0.00152118 Iteration 2 RMS(Cart)= 0.00129065 RMS(Int)= 0.00073289 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00073289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00206 0.00000 -0.00383 -0.00329 2.63228 R2 2.26052 -0.00959 0.00000 -0.01769 -0.01769 2.24284 R3 2.80337 -0.00129 0.00000 -0.00055 -0.00047 2.80289 R4 2.64331 -0.00050 0.00000 -0.00157 -0.00136 2.64196 R5 2.23285 0.01587 0.00000 0.02816 0.02893 2.26178 R6 4.68627 -0.00193 0.00000 -0.06975 -0.06913 4.61714 R7 2.80330 -0.00107 0.00000 -0.01310 -0.01320 2.79010 R8 5.06613 0.00239 0.00000 -0.12231 -0.12177 4.94436 R9 2.03607 0.00217 0.00000 0.00744 0.00836 2.04443 R10 2.05021 -0.00002 0.00000 0.00083 0.00083 2.05104 R11 2.86530 0.00093 0.00000 -0.00002 0.00149 2.86680 R12 2.03932 -0.00075 0.00000 -0.00294 -0.00294 2.03639 R13 2.04964 0.00001 0.00000 -0.00052 -0.00052 2.04912 R14 2.86283 0.00455 0.00000 0.02024 0.02024 2.88308 R15 5.66118 -0.00056 0.00000 -0.07952 -0.08138 5.57979 R16 2.02774 -0.00005 0.00000 0.00038 0.00038 2.02812 R17 2.64237 -0.00017 0.00000 -0.00341 -0.00328 2.63909 R18 2.58598 0.00084 0.00000 0.00840 0.00818 2.59416 R19 2.02827 -0.00003 0.00000 -0.00039 -0.00039 2.02788 R20 2.59155 -0.00275 0.00000 -0.00378 -0.00342 2.58813 R21 2.03081 0.00020 0.00000 -0.00172 -0.00148 2.02932 R22 4.24136 0.00102 0.00000 -0.09798 -0.09810 4.14326 R23 4.73021 0.00063 0.00000 -0.01548 -0.01571 4.71450 R24 4.95027 -0.00033 0.00000 -0.10766 -0.10738 4.84289 R25 2.02964 -0.00020 0.00000 0.00061 0.00149 2.03112 R26 4.31375 -0.00016 0.00000 0.03722 0.03618 4.34993 R27 4.72515 0.00018 0.00000 0.00081 0.00065 4.72580 R28 5.02842 0.00001 0.00000 0.09031 0.08966 5.11808 R29 2.01370 -0.00242 0.00000 -0.00712 -0.00654 2.00716 R30 2.59038 0.00122 0.00000 0.01046 0.00984 2.60022 R31 2.00298 0.00246 0.00000 0.00923 0.00982 2.01280 A1 2.13544 0.00004 0.00000 0.00395 0.00410 2.13953 A2 1.86239 -0.00011 0.00000 -0.00282 -0.00314 1.85925 A3 2.28515 0.00006 0.00000 -0.00106 -0.00090 2.28424 A4 2.13522 -0.00181 0.00000 -0.00605 -0.00505 2.13017 A5 1.53988 -0.00020 0.00000 0.05903 0.05979 1.59967 A6 1.86192 0.00024 0.00000 0.00243 0.00197 1.86388 A7 2.28596 0.00157 0.00000 0.00376 0.00316 2.28912 A8 1.92007 0.00059 0.00000 0.00103 0.00107 1.92113 A9 1.85402 -0.00048 0.00000 -0.00533 -0.00423 1.84978 A10 1.94051 0.00031 0.00000 -0.01102 -0.01077 1.92973 A11 1.84823 0.00027 0.00000 0.00899 0.00815 1.85638 A12 1.85765 -0.00077 0.00000 -0.00137 -0.00133 1.85632 A13 1.93941 0.00307 0.00000 0.01804 0.01806 1.95747 A14 1.85273 -0.00100 0.00000 -0.00947 -0.00944 1.84329 A15 1.82252 -0.00090 0.00000 0.01137 0.00954 1.83206 A16 2.16347 0.00197 0.00000 0.05320 0.05127 2.21473 A17 0.87742 0.00296 0.00000 0.02023 0.02083 0.89825 A18 1.31556 -0.00067 0.00000 0.01478 0.01483 1.33038 A19 2.08941 -0.00066 0.00000 -0.00756 -0.00782 2.08159 A20 2.09454 0.00059 0.00000 -0.00059 -0.00055 2.09399 A21 2.06961 0.00017 0.00000 0.00428 0.00425 2.07386 A22 2.07802 0.00124 0.00000 0.00438 0.00387 2.08189 A23 2.07901 -0.00078 0.00000 0.00008 0.00074 2.07975 A24 2.09844 -0.00037 0.00000 -0.00268 -0.00304 2.09540 A25 2.09809 -0.00212 0.00000 -0.01308 -0.01308 2.08501 A26 2.00659 0.00206 0.00000 0.01144 0.01202 2.01861 A27 1.72545 0.00153 0.00000 0.02479 0.02498 1.75044 A28 2.15854 0.00106 0.00000 0.02890 0.02795 2.18650 A29 2.10158 -0.00003 0.00000 -0.00240 -0.00302 2.09856 A30 1.64615 -0.00053 0.00000 -0.00499 -0.00530 1.64085 A31 1.47800 -0.00020 0.00000 -0.02322 -0.02266 1.45534 A32 1.44723 -0.00050 0.00000 0.00548 0.00518 1.45241 A33 2.08471 -0.00001 0.00000 0.00483 0.00535 2.09006 A34 2.03035 0.00020 0.00000 -0.00343 -0.00245 2.02790 A35 1.71514 -0.00094 0.00000 -0.03399 -0.03421 1.68092 A36 2.13706 -0.00036 0.00000 -0.03937 -0.04041 2.09664 A37 2.09142 -0.00016 0.00000 -0.00226 -0.00353 2.08789 A38 1.64782 0.00067 0.00000 0.00353 0.00314 1.65096 A39 1.52259 0.00034 0.00000 0.02731 0.02732 1.54991 A40 1.41782 -0.00014 0.00000 0.01192 0.01214 1.42995 A41 1.67182 -0.00017 0.00000 -0.02502 -0.02470 1.64712 A42 1.49863 -0.00018 0.00000 -0.04517 -0.04468 1.45394 A43 2.08616 -0.00033 0.00000 -0.00914 -0.00933 2.07684 A44 1.88563 0.00038 0.00000 -0.00249 -0.00270 1.88294 A45 1.87156 -0.00062 0.00000 0.01147 0.01043 1.88199 A46 1.34677 0.00021 0.00000 0.04853 0.04836 1.39513 A47 2.28920 -0.00049 0.00000 0.01978 0.01810 2.30730 A48 2.21211 0.00007 0.00000 -0.00520 -0.00545 2.20665 A49 1.70960 0.00028 0.00000 0.02976 0.02914 1.73874 A50 1.58100 0.00035 0.00000 0.05186 0.05109 1.63209 A51 1.88472 -0.00102 0.00000 -0.00122 -0.00069 1.88403 A52 2.09299 0.00054 0.00000 0.00092 0.00041 2.09339 A53 0.79836 0.00076 0.00000 0.00915 0.00966 0.80802 A54 0.90157 0.00055 0.00000 -0.00003 0.00077 0.90234 A55 1.78878 -0.00087 0.00000 0.04194 0.04230 1.83108 A56 2.14813 0.00023 0.00000 -0.04682 -0.04762 2.10051 A57 1.87365 -0.00036 0.00000 -0.01160 -0.01219 1.86146 A58 2.28280 -0.00038 0.00000 -0.02386 -0.02514 2.25766 A59 1.28011 -0.00023 0.00000 -0.03006 -0.02938 1.25074 A60 2.20800 0.00076 0.00000 0.00321 0.00340 2.21140 D1 3.02455 0.00062 0.00000 -0.02631 -0.02588 2.99867 D2 -0.13673 0.00049 0.00000 -0.02332 -0.02332 -0.16005 D3 -1.82755 0.00051 0.00000 0.02576 0.02676 -1.80079 D4 -2.20890 0.00038 0.00000 0.02411 0.02492 -2.18398 D5 2.80497 0.00016 0.00000 -0.00747 -0.00708 2.79789 D6 0.09673 -0.00014 0.00000 0.02791 0.02803 0.12476 D7 1.29203 0.00037 0.00000 0.02917 0.02969 1.32172 D8 0.91068 0.00024 0.00000 0.02753 0.02785 0.93853 D9 -0.35863 0.00002 0.00000 -0.00406 -0.00415 -0.36278 D10 -3.06687 -0.00028 0.00000 0.03132 0.03096 -3.03591 D11 -3.03075 -0.00100 0.00000 0.02093 0.02030 -3.01045 D12 1.77384 0.00011 0.00000 0.02328 0.02244 1.79628 D13 0.12361 -0.00061 0.00000 0.01087 0.01064 0.13425 D14 -1.66901 0.00014 0.00000 0.08777 0.08753 -1.58149 D15 1.88117 0.00003 0.00000 0.00666 0.00635 1.88752 D16 2.27266 0.00001 0.00000 0.00476 0.00439 2.27705 D17 -0.06000 0.00059 0.00000 0.00762 0.00797 -0.05204 D18 -2.77056 -0.00014 0.00000 0.00082 0.00059 -2.76997 D19 -1.24613 0.00050 0.00000 -0.00451 -0.00444 -1.25057 D20 -0.85465 0.00048 0.00000 -0.00641 -0.00639 -0.86104 D21 3.09588 0.00106 0.00000 -0.00355 -0.00282 3.09306 D22 0.38533 0.00033 0.00000 -0.01035 -0.01020 0.37513 D23 -2.85917 -0.00092 0.00000 -0.07462 -0.07385 -2.93302 D24 -2.52515 0.00100 0.00000 -0.09284 -0.09559 -2.62074 D25 -2.76203 -0.00076 0.00000 -0.02629 -0.02576 -2.78779 D26 -0.85634 -0.00071 0.00000 -0.07248 -0.07191 -0.92825 D27 -0.52232 0.00121 0.00000 -0.09069 -0.09365 -0.61597 D28 -0.75920 -0.00055 0.00000 -0.02414 -0.02383 -0.78302 D29 2.82577 0.00063 0.00000 -0.01183 -0.01354 2.81223 D30 -0.72686 0.00068 0.00000 -0.01462 -0.01605 -0.74292 D31 1.08278 0.00040 0.00000 0.00317 0.00200 1.08479 D32 0.95731 0.00043 0.00000 -0.02378 -0.02467 0.93264 D33 -1.45099 0.00037 0.00000 -0.01854 -0.01935 -1.47034 D34 1.27956 0.00042 0.00000 -0.02133 -0.02186 1.25770 D35 3.08921 0.00014 0.00000 -0.00354 -0.00381 3.08540 D36 2.96373 0.00018 0.00000 -0.03049 -0.03048 2.93326 D37 -2.74676 0.00064 0.00000 -0.00688 -0.00666 -2.75342 D38 0.80437 0.00085 0.00000 0.00360 0.00396 0.80833 D39 -0.99605 0.00041 0.00000 -0.00088 -0.00122 -0.99727 D40 -0.91385 -0.00062 0.00000 -0.02864 -0.02891 -0.94276 D41 1.52373 0.00058 0.00000 -0.00899 -0.00875 1.51498 D42 -1.20833 0.00079 0.00000 0.00149 0.00187 -1.20646 D43 -3.00874 0.00035 0.00000 -0.00300 -0.00331 -3.01206 D44 -2.92654 -0.00068 0.00000 -0.03075 -0.03101 -2.95755 D45 -2.24816 0.00098 0.00000 -0.07688 -0.07647 -2.32463 D46 -1.71536 0.00066 0.00000 -0.08968 -0.08939 -1.80475 D47 2.25196 0.00064 0.00000 -0.02103 -0.02055 2.23142 D48 -1.40214 0.00104 0.00000 -0.01773 -0.01816 -1.42030 D49 0.63757 0.00007 0.00000 0.00901 0.00858 0.64614 D50 1.17036 -0.00026 0.00000 -0.00379 -0.00434 1.16602 D51 -1.14550 -0.00028 0.00000 0.06486 0.06450 -1.08100 D52 1.48358 0.00012 0.00000 0.06816 0.06689 1.55047 D53 -0.00905 0.00037 0.00000 0.01529 0.01532 0.00627 D54 -2.90058 -0.00001 0.00000 0.00780 0.00868 -2.89189 D55 2.87362 0.00091 0.00000 -0.00134 -0.00184 2.87179 D56 -0.01790 0.00054 0.00000 -0.00883 -0.00847 -0.02637 D57 -2.79182 0.00056 0.00000 -0.01081 -0.01076 -2.80258 D58 -0.08208 0.00079 0.00000 -0.01883 -0.01852 -0.10060 D59 1.69596 -0.00047 0.00000 -0.03415 -0.03404 1.66192 D60 1.28924 0.00008 0.00000 -0.02620 -0.02574 1.26350 D61 0.60947 0.00020 0.00000 0.00694 0.00762 0.61709 D62 -2.96397 0.00044 0.00000 -0.00109 -0.00014 -2.96411 D63 -1.18593 -0.00082 0.00000 -0.01640 -0.01566 -1.20159 D64 -1.59266 -0.00027 0.00000 -0.00846 -0.00736 -1.60001 D65 -0.61382 0.00112 0.00000 0.01282 0.01232 -0.60150 D66 2.95330 0.00097 0.00000 0.01590 0.01456 2.96786 D67 1.16776 0.00042 0.00000 -0.02374 -0.02467 1.14309 D68 1.58746 0.00090 0.00000 -0.01464 -0.01611 1.57135 D69 2.78082 0.00050 0.00000 0.00420 0.00462 2.78545 D70 0.06476 0.00036 0.00000 0.00728 0.00687 0.07162 D71 -1.72078 -0.00019 0.00000 -0.03236 -0.03237 -1.75315 D72 -1.30108 0.00029 0.00000 -0.02326 -0.02381 -1.32489 D73 0.88892 0.00220 0.00000 0.06356 0.06283 0.95176 D74 -1.04727 0.00200 0.00000 0.07290 0.07265 -0.97462 D75 3.00949 0.00018 0.00000 0.05353 0.05274 3.06224 D76 1.07330 -0.00002 0.00000 0.06287 0.06256 1.13586 D77 -0.79384 0.00019 0.00000 0.06007 0.06015 -0.73369 D78 -0.42637 -0.00024 0.00000 -0.00669 -0.00661 -0.43298 D79 1.15630 -0.00091 0.00000 0.06723 0.06729 1.22360 D80 -2.89918 0.00022 0.00000 0.06033 0.05979 -2.83939 D81 -2.53171 -0.00021 0.00000 -0.00643 -0.00697 -2.53869 D82 -0.94904 -0.00088 0.00000 0.06749 0.06693 -0.88210 D83 -0.02207 -0.00025 0.00000 -0.02152 -0.02185 -0.04392 D84 -1.02604 0.00060 0.00000 -0.03105 -0.03168 -1.05772 D85 -1.84953 0.00000 0.00000 -0.04975 -0.04928 -1.89881 D86 -1.89165 0.00049 0.00000 -0.08122 -0.07946 -1.97111 D87 2.65214 0.00042 0.00000 -0.01499 -0.01489 2.63725 D88 1.76241 -0.00055 0.00000 -0.04594 -0.04645 1.71596 D89 0.75845 0.00030 0.00000 -0.05547 -0.05629 0.70216 D90 -0.06504 -0.00030 0.00000 -0.07417 -0.07388 -0.13893 D91 -0.10717 0.00019 0.00000 -0.10564 -0.10406 -0.21123 D92 -1.84656 0.00012 0.00000 -0.03941 -0.03949 -1.88605 D93 1.73376 -0.00038 0.00000 -0.07814 -0.07933 1.65444 D94 0.72980 0.00047 0.00000 -0.08766 -0.08916 0.64064 D95 -0.09369 -0.00013 0.00000 -0.10636 -0.10676 -0.20045 D96 -0.13582 0.00036 0.00000 -0.13783 -0.13693 -0.27275 D97 -1.87521 0.00029 0.00000 -0.07161 -0.07237 -1.94757 D98 -2.69019 -0.00046 0.00000 0.01831 0.01776 -2.67243 D99 2.58903 0.00039 0.00000 0.00879 0.00793 2.59696 D100 1.76554 -0.00020 0.00000 -0.00991 -0.00967 1.75587 D101 1.72341 0.00028 0.00000 -0.04138 -0.03985 1.68356 D102 -0.01598 0.00022 0.00000 0.02485 0.02472 0.00874 Item Value Threshold Converged? Maximum Force 0.015870 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.176329 0.001800 NO RMS Displacement 0.039973 0.001200 NO Predicted change in Energy=-1.563366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993576 -0.593343 2.781558 2 6 0 2.094884 1.658860 3.167497 3 8 0 1.648517 0.664317 2.292155 4 8 0 1.799934 2.809976 3.024445 5 8 0 1.602223 -1.600086 2.289682 6 6 0 4.784569 1.566923 2.043773 7 6 0 4.593270 0.075201 1.638755 8 1 0 3.975817 2.200781 1.705283 9 1 0 5.680313 1.939994 1.557488 10 1 0 3.670139 -0.063156 1.100304 11 1 0 5.389299 -0.201159 0.956277 12 6 0 5.557699 -0.561661 3.860611 13 1 0 5.896470 -1.328905 4.530243 14 6 0 5.690856 0.777583 4.233486 15 1 0 6.134886 1.017085 5.180606 16 6 0 4.717477 -0.879234 2.822503 17 1 0 4.470628 -1.904713 2.620861 18 6 0 5.005849 1.736056 3.535030 19 1 0 4.972386 2.743418 3.908326 20 6 0 2.899026 -0.363890 3.933719 21 1 0 3.034110 -1.140969 4.645091 22 6 0 2.928154 0.988547 4.185471 23 1 0 3.097305 1.457363 5.126797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287276 0.000000 3 O 1.392943 1.398063 0.000000 4 O 3.417466 1.196882 2.272230 0.000000 5 O 1.186857 3.410865 2.264878 4.475222 0.000000 6 C 3.605651 2.916438 3.272799 3.378601 4.496415 7 C 2.917423 3.329708 3.073362 4.147512 3.489506 8 H 3.590930 2.443288 2.849818 2.616442 4.519077 9 H 4.637691 3.940364 4.292140 4.238652 5.449688 10 H 2.432813 3.117701 2.456966 3.931269 2.837790 11 H 3.875099 4.382046 4.065349 5.121307 4.251695 12 C 3.724021 4.171595 4.386887 5.117412 4.380860 13 H 4.339532 5.023532 5.198757 6.014929 4.851207 14 C 4.202073 3.852791 4.485766 4.553205 5.113571 15 H 5.049689 4.559178 5.347439 5.162877 5.979303 16 C 2.739169 3.665915 3.475965 4.707771 3.241656 17 H 2.807366 4.317642 3.830441 5.433580 2.903485 18 C 3.881702 2.935091 3.736983 3.419341 4.925993 19 H 4.612688 3.163086 4.240610 3.293953 5.730972 20 C 1.483228 2.307652 2.305583 3.479685 2.431612 21 H 2.203489 3.302192 3.273413 4.445183 2.794467 22 C 2.312311 1.476458 2.308081 2.436897 3.471761 23 H 3.305111 2.210047 3.280716 2.816490 4.430856 6 7 8 9 10 6 C 0.000000 7 C 1.557521 0.000000 8 H 1.081865 2.214445 0.000000 9 H 1.085363 2.160028 1.730653 0.000000 10 H 2.188435 1.077610 2.363229 2.874444 0.000000 11 H 2.162050 1.084349 2.885872 2.242918 1.730693 12 C 2.903360 2.504468 3.844330 3.402600 3.380930 13 H 3.975509 3.468508 4.912025 4.423765 4.280555 14 C 2.497850 2.903561 3.370262 2.917581 3.821907 15 H 3.459104 3.975982 4.259177 3.766349 4.887818 16 C 2.567997 1.525658 3.359276 3.236567 2.174596 17 H 3.533249 2.213512 4.235352 4.168438 2.518772 18 C 1.517043 2.554314 2.150561 2.099325 3.308955 19 H 2.212685 3.523360 2.478105 2.583232 4.178241 20 C 3.294724 2.886195 3.564119 4.323183 2.951830 21 H 4.142902 3.598347 4.549349 5.101766 3.759219 22 C 2.892692 3.176881 2.952700 3.922489 3.342885 23 H 3.516234 4.039148 3.609877 4.432249 4.341977 11 12 13 14 15 11 H 0.000000 12 C 2.931463 0.000000 13 H 3.781833 1.073236 0.000000 14 C 3.433507 1.396546 2.137202 0.000000 15 H 4.459257 2.137281 2.446116 1.073108 0.000000 16 C 2.096170 1.372769 2.123347 2.383984 3.341515 17 H 2.552821 2.126616 2.451595 3.359201 4.225985 18 C 3.248046 2.385381 3.343298 1.369579 2.121217 19 H 4.190339 3.356846 4.221910 2.118121 2.439330 20 C 3.884984 2.667021 3.204960 3.031029 3.732641 21 H 4.476327 2.705459 2.870821 3.302810 3.815597 22 C 4.230877 3.069721 3.781581 2.771161 3.357714 23 H 5.039560 3.425379 3.994308 2.826060 3.069795 16 17 18 19 20 16 C 0.000000 17 H 1.073873 0.000000 18 C 2.725912 3.791750 0.000000 19 H 3.790461 4.849170 1.074825 0.000000 20 C 2.192520 2.562746 3.001238 3.735616 0.000000 21 H 2.494806 2.596998 3.660227 4.403203 1.062144 22 C 2.923690 3.632931 2.301882 2.708370 1.375977 23 H 3.659838 4.412402 2.500786 2.579639 2.186255 21 22 23 21 H 0.000000 22 C 2.181127 0.000000 23 H 2.643362 1.065127 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514300 1.079356 -0.172594 2 6 0 -1.355162 -1.201516 -0.235260 3 8 0 -1.951706 -0.110724 0.404185 4 8 0 -1.678033 -2.329838 -0.000370 5 8 0 -1.985077 2.133664 0.102060 6 6 0 1.077638 -0.913801 1.347243 7 6 0 0.822309 0.613883 1.511137 8 1 0 0.216374 -1.513785 1.609304 9 1 0 1.864652 -1.203702 2.036139 10 1 0 -0.184394 0.803182 1.845737 11 1 0 1.478311 0.991326 2.287675 12 6 0 2.188447 0.976072 -0.556433 13 1 0 2.650632 1.656506 -1.245803 14 6 0 2.381498 -0.397389 -0.719765 15 1 0 2.993350 -0.748960 -1.528217 16 6 0 1.170819 1.409286 0.256742 17 1 0 0.896336 2.447356 0.273184 18 6 0 1.572734 -1.270262 -0.041725 19 1 0 1.604023 -2.317915 -0.279826 20 6 0 -0.410793 0.719985 -1.096222 21 1 0 -0.140850 1.400895 -1.865405 22 6 0 -0.342643 -0.652858 -1.159223 23 1 0 -0.003181 -1.236251 -1.983186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074467 0.8998743 0.6852030 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7054137635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602884557 A.U. after 15 cycles Convg = 0.8255D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001780978 0.005842734 0.003000561 2 6 -0.002916781 0.009491947 -0.000149541 3 8 -0.002066937 0.001105819 0.000118677 4 8 0.003079939 -0.009496754 -0.000066055 5 8 -0.002218331 -0.006666552 -0.003864029 6 6 0.001190158 0.002605334 0.000362600 7 6 0.000887217 -0.000967237 0.000211047 8 1 0.000393273 -0.002733454 -0.000334078 9 1 0.000247325 0.000278545 0.000578815 10 1 -0.000358986 -0.001054921 0.000530581 11 1 -0.000008030 0.000299597 -0.000174959 12 6 -0.000068921 0.002008777 0.002151204 13 1 0.001100291 -0.000257756 -0.000837806 14 6 0.000150131 -0.001592556 0.000539452 15 1 0.000310197 0.000055036 -0.000157744 16 6 -0.002528504 0.001298971 -0.002046170 17 1 0.000732001 -0.000377019 -0.000018508 18 6 -0.001058311 -0.000344321 -0.000733893 19 1 -0.001244606 -0.000760850 -0.000156996 20 6 -0.000568064 0.000978244 -0.002284026 21 1 0.000184504 -0.000667065 0.001306140 22 6 0.003811138 0.001790938 0.003269559 23 1 -0.000829681 -0.000837456 -0.001244833 ------------------------------------------------------------------- Cartesian Forces: Max 0.009496754 RMS 0.002422479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008863724 RMS 0.001010927 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 26 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04748 -0.00015 0.00125 0.00370 0.00706 Eigenvalues --- 0.00837 0.01018 0.01316 0.01407 0.01538 Eigenvalues --- 0.01628 0.01781 0.02122 0.02316 0.02579 Eigenvalues --- 0.02732 0.03305 0.03455 0.03572 0.04149 Eigenvalues --- 0.04766 0.05040 0.05458 0.06327 0.06464 Eigenvalues --- 0.07086 0.07400 0.08281 0.08635 0.09361 Eigenvalues --- 0.12333 0.14015 0.14215 0.14395 0.16804 Eigenvalues --- 0.17834 0.19177 0.20546 0.20818 0.22201 Eigenvalues --- 0.23351 0.24856 0.25728 0.29143 0.30158 Eigenvalues --- 0.30674 0.31403 0.32637 0.33463 0.39677 Eigenvalues --- 0.40149 0.40238 0.40406 0.40836 0.42849 Eigenvalues --- 0.43831 0.48154 0.52047 0.57251 0.65348 Eigenvalues --- 0.75269 0.82299 1.55365 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 0.43184 0.41138 0.27973 0.26720 0.22372 R23 D98 D99 D69 D87 1 0.21818 -0.13164 -0.12671 0.12342 0.11920 RFO step: Lambda0=4.955801980D-05 Lambda=-1.25974164D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03566710 RMS(Int)= 0.00128894 Iteration 2 RMS(Cart)= 0.00113102 RMS(Int)= 0.00058912 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00058912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00102 0.00000 0.00760 0.00793 2.64021 R2 2.24284 0.00799 0.00000 -0.00107 -0.00107 2.24177 R3 2.80289 0.00138 0.00000 -0.00553 -0.00544 2.79745 R4 2.64196 0.00025 0.00000 -0.00865 -0.00860 2.63336 R5 2.26178 -0.00886 0.00000 -0.00150 -0.00131 2.26047 R6 4.61714 0.00098 0.00000 -0.03700 -0.03698 4.58016 R7 2.79010 0.00097 0.00000 0.00564 0.00579 2.79589 R8 4.94436 -0.00084 0.00000 -0.02714 -0.02619 4.91817 R9 2.04443 -0.00112 0.00000 0.00019 0.00108 2.04551 R10 2.05104 0.00004 0.00000 -0.00044 -0.00044 2.05059 R11 2.86680 -0.00085 0.00000 0.00418 0.00513 2.87193 R12 2.03639 0.00018 0.00000 0.00064 0.00064 2.03703 R13 2.04912 0.00003 0.00000 0.00043 0.00043 2.04955 R14 2.88308 -0.00156 0.00000 -0.00222 -0.00222 2.88086 R15 5.57979 -0.00035 0.00000 0.03682 0.03523 5.61503 R16 2.02812 0.00001 0.00000 -0.00008 -0.00008 2.02804 R17 2.63909 -0.00122 0.00000 0.00296 0.00287 2.64196 R18 2.59416 0.00196 0.00000 -0.00622 -0.00641 2.58775 R19 2.02788 0.00000 0.00000 0.00014 0.00014 2.02802 R20 2.58813 0.00040 0.00000 0.00079 0.00090 2.58902 R21 2.02932 0.00000 0.00000 -0.00070 -0.00059 2.02874 R22 4.14326 -0.00057 0.00000 0.11274 0.11256 4.25582 R23 4.71450 0.00050 0.00000 0.05339 0.05331 4.76781 R24 4.84289 0.00040 0.00000 0.13572 0.13602 4.97891 R25 2.03112 -0.00015 0.00000 -0.00149 -0.00139 2.02974 R26 4.34993 -0.00012 0.00000 -0.08824 -0.08867 4.26125 R27 4.72580 -0.00039 0.00000 -0.02454 -0.02506 4.70075 R28 5.11808 -0.00100 0.00000 -0.13440 -0.13443 4.98365 R29 2.00716 0.00122 0.00000 -0.00288 -0.00249 2.00467 R30 2.60022 0.00032 0.00000 -0.00259 -0.00275 2.59746 R31 2.01280 -0.00144 0.00000 0.00079 0.00138 2.01417 A1 2.13953 -0.00011 0.00000 -0.00557 -0.00550 2.13403 A2 1.85925 -0.00027 0.00000 -0.00012 -0.00027 1.85898 A3 2.28424 0.00038 0.00000 0.00578 0.00585 2.29009 A4 2.13017 -0.00037 0.00000 0.00537 0.00521 2.13538 A5 1.59967 -0.00006 0.00000 -0.05151 -0.05123 1.54844 A6 1.86388 0.00019 0.00000 0.00129 0.00107 1.86495 A7 2.28912 0.00018 0.00000 -0.00671 -0.00644 2.28268 A8 1.92113 0.00008 0.00000 0.00086 0.00080 1.92193 A9 1.84978 0.00029 0.00000 -0.00082 -0.00016 1.84962 A10 1.92973 0.00009 0.00000 0.00068 0.00096 1.93069 A11 1.85638 -0.00020 0.00000 -0.00204 -0.00250 1.85389 A12 1.85632 0.00037 0.00000 -0.00336 -0.00336 1.85296 A13 1.95747 -0.00228 0.00000 -0.00111 -0.00111 1.95637 A14 1.84329 0.00085 0.00000 0.00135 0.00135 1.84464 A15 1.83206 0.00079 0.00000 -0.01113 -0.01211 1.81995 A16 2.21473 -0.00092 0.00000 -0.03187 -0.03391 2.18082 A17 0.89825 -0.00135 0.00000 -0.00306 -0.00290 0.89535 A18 1.33038 0.00037 0.00000 -0.01703 -0.01689 1.31350 A19 2.08159 -0.00003 0.00000 0.00134 0.00092 2.08251 A20 2.09399 -0.00045 0.00000 0.00129 0.00113 2.09512 A21 2.07386 0.00056 0.00000 0.00117 0.00153 2.07539 A22 2.08189 0.00015 0.00000 0.00161 0.00110 2.08299 A23 2.07975 -0.00054 0.00000 -0.00437 -0.00366 2.07609 A24 2.09540 0.00042 0.00000 0.00134 0.00095 2.09635 A25 2.08501 0.00084 0.00000 0.00449 0.00454 2.08954 A26 2.01861 -0.00033 0.00000 0.00001 0.00092 2.01953 A27 1.75044 -0.00027 0.00000 -0.02258 -0.02265 1.72778 A28 2.18650 -0.00010 0.00000 -0.02982 -0.03029 2.15621 A29 2.09856 -0.00061 0.00000 -0.00129 -0.00226 2.09629 A30 1.64085 -0.00003 0.00000 -0.00451 -0.00457 1.63628 A31 1.45534 -0.00006 0.00000 0.01348 0.01366 1.46900 A32 1.45241 0.00013 0.00000 0.00736 0.00730 1.45971 A33 2.09006 -0.00048 0.00000 -0.00667 -0.00615 2.08391 A34 2.02790 -0.00002 0.00000 -0.00277 -0.00176 2.02615 A35 1.68092 0.00040 0.00000 0.03199 0.03175 1.71267 A36 2.09664 0.00014 0.00000 0.04072 0.04007 2.13671 A37 2.08789 0.00043 0.00000 0.00791 0.00658 2.09447 A38 1.65096 0.00024 0.00000 0.00241 0.00212 1.65309 A39 1.54991 0.00038 0.00000 -0.01492 -0.01510 1.53481 A40 1.42995 -0.00020 0.00000 -0.01932 -0.01910 1.41085 A41 1.64712 -0.00010 0.00000 0.00402 0.00437 1.65149 A42 1.45394 0.00026 0.00000 0.02887 0.02919 1.48313 A43 2.07684 0.00013 0.00000 0.01437 0.01391 2.09075 A44 1.88294 0.00008 0.00000 0.00388 0.00363 1.88657 A45 1.88199 -0.00004 0.00000 -0.02195 -0.02248 1.85951 A46 1.39513 0.00002 0.00000 -0.03119 -0.03146 1.36367 A47 2.30730 -0.00006 0.00000 -0.03284 -0.03386 2.27344 A48 2.20665 -0.00026 0.00000 0.00683 0.00624 2.21290 A49 1.73874 0.00001 0.00000 -0.03964 -0.03988 1.69886 A50 1.63209 -0.00024 0.00000 -0.05769 -0.05780 1.57430 A51 1.88403 -0.00005 0.00000 -0.00207 -0.00189 1.88214 A52 2.09339 -0.00046 0.00000 -0.00687 -0.00644 2.08695 A53 0.80802 -0.00029 0.00000 -0.00181 -0.00154 0.80648 A54 0.90234 -0.00014 0.00000 0.00383 0.00438 0.90672 A55 1.83108 -0.00059 0.00000 -0.02265 -0.02243 1.80865 A56 2.10051 0.00016 0.00000 0.04760 0.04702 2.14753 A57 1.86146 -0.00002 0.00000 0.02617 0.02591 1.88737 A58 2.25766 0.00011 0.00000 0.04296 0.04229 2.29995 A59 1.25074 0.00013 0.00000 0.03148 0.03135 1.28209 A60 2.21140 0.00042 0.00000 -0.00139 -0.00216 2.20924 D1 2.99867 0.00034 0.00000 0.01787 0.01823 3.01690 D2 -0.16005 0.00023 0.00000 0.02293 0.02288 -0.13716 D3 -1.80079 0.00003 0.00000 -0.00930 -0.00870 -1.80949 D4 -2.18398 -0.00007 0.00000 -0.00575 -0.00499 -2.18897 D5 2.79789 -0.00021 0.00000 0.01734 0.01787 2.81576 D6 0.12476 -0.00003 0.00000 -0.03051 -0.03040 0.09436 D7 1.32172 -0.00010 0.00000 -0.00382 -0.00364 1.31809 D8 0.93853 -0.00020 0.00000 -0.00027 0.00007 0.93860 D9 -0.36278 -0.00035 0.00000 0.02282 0.02293 -0.33986 D10 -3.03591 -0.00017 0.00000 -0.02503 -0.02534 -3.06125 D11 -3.01045 -0.00026 0.00000 -0.02237 -0.02275 -3.03320 D12 1.79628 -0.00110 0.00000 0.00648 0.00597 1.80225 D13 0.13425 -0.00030 0.00000 -0.00771 -0.00777 0.12649 D14 -1.58149 -0.00122 0.00000 -0.06816 -0.06738 -1.64887 D15 1.88752 0.00026 0.00000 -0.00057 -0.00056 1.88697 D16 2.27705 0.00028 0.00000 0.00605 0.00646 2.28351 D17 -0.05204 0.00029 0.00000 -0.01223 -0.01207 -0.06410 D18 -2.76997 0.00035 0.00000 0.00961 0.00968 -2.76029 D19 -1.25057 0.00022 0.00000 0.01590 0.01613 -1.23444 D20 -0.86104 0.00024 0.00000 0.02252 0.02315 -0.83789 D21 3.09306 0.00025 0.00000 0.00423 0.00462 3.09768 D22 0.37513 0.00031 0.00000 0.02608 0.02636 0.40149 D23 -2.93302 0.00087 0.00000 0.06291 0.06340 -2.86962 D24 -2.62074 -0.00012 0.00000 0.09631 0.09486 -2.52587 D25 -2.78779 0.00039 0.00000 0.02767 0.02781 -2.75998 D26 -0.92825 0.00084 0.00000 0.06040 0.06085 -0.86741 D27 -0.61597 -0.00015 0.00000 0.09380 0.09231 -0.52366 D28 -0.78302 0.00036 0.00000 0.02516 0.02525 -0.75777 D29 2.81223 -0.00008 0.00000 0.02238 0.02118 2.83341 D30 -0.74292 -0.00016 0.00000 0.02047 0.01947 -0.72345 D31 1.08479 -0.00049 0.00000 0.00184 0.00113 1.08591 D32 0.93264 -0.00034 0.00000 0.01655 0.01585 0.94849 D33 -1.47034 0.00020 0.00000 0.02063 0.02010 -1.45024 D34 1.25770 0.00012 0.00000 0.01872 0.01839 1.27608 D35 3.08540 -0.00022 0.00000 0.00009 0.00004 3.08544 D36 2.93326 -0.00007 0.00000 0.01480 0.01476 2.94802 D37 -2.75342 -0.00045 0.00000 0.01492 0.01497 -2.73845 D38 0.80833 -0.00003 0.00000 0.00740 0.00763 0.81596 D39 -0.99727 -0.00040 0.00000 -0.00287 -0.00295 -1.00022 D40 -0.94276 0.00013 0.00000 0.01570 0.01550 -0.92726 D41 1.51498 -0.00024 0.00000 0.01869 0.01874 1.53372 D42 -1.20646 0.00018 0.00000 0.01117 0.01140 -1.19506 D43 -3.01206 -0.00019 0.00000 0.00090 0.00083 -3.01123 D44 -2.95755 0.00034 0.00000 0.01947 0.01927 -2.93828 D45 -2.32463 -0.00051 0.00000 0.07322 0.07338 -2.25125 D46 -1.80475 -0.00033 0.00000 0.08928 0.08940 -1.71535 D47 2.23142 -0.00099 0.00000 0.01613 0.01679 2.24821 D48 -1.42030 -0.00090 0.00000 0.05124 0.05182 -1.36848 D49 0.64614 -0.00029 0.00000 -0.00155 -0.00190 0.64424 D50 1.16602 -0.00012 0.00000 0.01451 0.01412 1.18014 D51 -1.08100 -0.00078 0.00000 -0.05864 -0.05849 -1.13949 D52 1.55047 -0.00069 0.00000 -0.02353 -0.02347 1.52700 D53 0.00627 -0.00046 0.00000 -0.01357 -0.01351 -0.00724 D54 -2.89189 -0.00068 0.00000 -0.00723 -0.00644 -2.89833 D55 2.87179 -0.00021 0.00000 0.00181 0.00140 2.87319 D56 -0.02637 -0.00043 0.00000 0.00815 0.00848 -0.01790 D57 -2.80258 0.00042 0.00000 0.00633 0.00636 -2.79622 D58 -0.10060 0.00007 0.00000 0.01460 0.01489 -0.08571 D59 1.66192 0.00057 0.00000 0.03446 0.03463 1.69655 D60 1.26350 0.00033 0.00000 0.03197 0.03241 1.29591 D61 0.61709 0.00009 0.00000 -0.00917 -0.00863 0.60846 D62 -2.96411 -0.00025 0.00000 -0.00090 -0.00010 -2.96421 D63 -1.20159 0.00025 0.00000 0.01896 0.01964 -1.18195 D64 -1.60001 0.00001 0.00000 0.01647 0.01742 -1.58259 D65 -0.60150 -0.00037 0.00000 -0.00971 -0.01010 -0.61160 D66 2.96786 -0.00017 0.00000 -0.00505 -0.00619 2.96168 D67 1.14309 0.00015 0.00000 0.02782 0.02699 1.17008 D68 1.57135 -0.00011 0.00000 0.02693 0.02580 1.59716 D69 2.78545 -0.00055 0.00000 -0.00335 -0.00298 2.78246 D70 0.07162 -0.00035 0.00000 0.00131 0.00093 0.07255 D71 -1.75315 -0.00003 0.00000 0.03418 0.03411 -1.71904 D72 -1.32489 -0.00029 0.00000 0.03329 0.03292 -1.29197 D73 0.95176 -0.00112 0.00000 -0.05087 -0.05152 0.90024 D74 -0.97462 -0.00116 0.00000 -0.05209 -0.05248 -1.02710 D75 3.06224 -0.00031 0.00000 -0.05167 -0.05203 3.01021 D76 1.13586 -0.00035 0.00000 -0.05290 -0.05299 1.08287 D77 -0.73369 -0.00058 0.00000 -0.04487 -0.04401 -0.77770 D78 -0.43298 0.00023 0.00000 0.00188 0.00187 -0.43111 D79 1.22360 -0.00063 0.00000 -0.05467 -0.05450 1.16910 D80 -2.83939 -0.00020 0.00000 -0.04358 -0.04352 -2.88291 D81 -2.53869 0.00062 0.00000 0.00316 0.00236 -2.53632 D82 -0.88210 -0.00025 0.00000 -0.05339 -0.05401 -0.93611 D83 -0.04392 -0.00018 0.00000 0.02551 0.02538 -0.01854 D84 -1.05772 -0.00056 0.00000 0.05666 0.05593 -1.00179 D85 -1.89881 -0.00017 0.00000 0.05990 0.06030 -1.83850 D86 -1.97111 0.00014 0.00000 0.08313 0.08501 -1.88611 D87 2.63725 -0.00053 0.00000 0.00004 0.00035 2.63760 D88 1.71596 -0.00027 0.00000 0.02296 0.02288 1.73884 D89 0.70216 -0.00066 0.00000 0.05411 0.05343 0.75559 D90 -0.13893 -0.00026 0.00000 0.05735 0.05780 -0.08113 D91 -0.21123 0.00005 0.00000 0.08058 0.08250 -0.12873 D92 -1.88605 -0.00062 0.00000 -0.00251 -0.00216 -1.88821 D93 1.65444 0.00024 0.00000 0.05572 0.05442 1.70886 D94 0.64064 -0.00014 0.00000 0.08687 0.08497 0.72561 D95 -0.20045 0.00025 0.00000 0.09011 0.08934 -0.11111 D96 -0.27275 0.00056 0.00000 0.11334 0.11404 -0.15871 D97 -1.94757 -0.00011 0.00000 0.03025 0.02938 -1.91819 D98 -2.67243 -0.00013 0.00000 -0.02940 -0.02979 -2.70222 D99 2.59696 -0.00051 0.00000 0.00174 0.00076 2.59772 D100 1.75587 -0.00012 0.00000 0.00499 0.00513 1.76100 D101 1.68356 0.00019 0.00000 0.02822 0.02983 1.71339 D102 0.00874 -0.00048 0.00000 -0.05488 -0.05483 -0.04609 Item Value Threshold Converged? Maximum Force 0.008864 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.168791 0.001800 NO RMS Displacement 0.035796 0.001200 NO Predicted change in Energy=-6.444767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985683 -0.552326 2.764720 2 6 0 2.124866 1.688725 3.202389 3 8 0 1.659953 0.727049 2.307450 4 8 0 1.871418 2.851457 3.081220 5 8 0 1.586593 -1.535331 2.233949 6 6 0 4.759545 1.537831 2.029537 7 6 0 4.605009 0.045576 1.635291 8 1 0 3.945288 2.154701 1.671595 9 1 0 5.656369 1.921898 1.554457 10 1 0 3.682932 -0.119497 1.101906 11 1 0 5.402307 -0.217353 0.948639 12 6 0 5.575698 -0.550835 3.864943 13 1 0 5.940431 -1.305156 4.535548 14 6 0 5.670126 0.794934 4.231780 15 1 0 6.099647 1.052464 5.180942 16 6 0 4.756665 -0.897265 2.823612 17 1 0 4.541378 -1.930775 2.628566 18 6 0 4.956960 1.726728 3.524533 19 1 0 4.883066 2.735083 3.887067 20 6 0 2.871625 -0.367515 3.936207 21 1 0 3.009114 -1.163523 4.623827 22 6 0 2.943251 0.977713 4.209214 23 1 0 3.109466 1.424408 5.162569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287627 0.000000 3 O 1.397139 1.393514 0.000000 4 O 3.420375 1.196187 2.270803 0.000000 5 O 1.186292 3.409127 2.264762 4.476930 0.000000 6 C 3.550150 2.887886 3.215910 3.342593 4.421961 7 C 2.914441 3.362565 3.096702 4.175667 3.459551 8 H 3.516102 2.423717 2.768621 2.602585 4.415430 9 H 4.589168 3.904045 4.238633 4.185802 5.383050 10 H 2.415149 3.179507 2.502483 4.003228 2.771416 11 H 3.883771 4.410685 4.091880 5.141271 4.236598 12 C 3.754824 4.166874 4.403616 5.090333 4.420671 13 H 4.398025 5.029828 5.236103 5.995779 4.930136 14 C 4.188376 3.798338 4.448499 4.470263 5.108493 15 H 5.033705 4.485352 5.298466 5.052041 5.979055 16 C 2.792990 3.709067 3.534748 4.737502 3.286972 17 H 2.906929 4.389713 3.933161 5.495754 3.007134 18 C 3.820981 2.850610 3.653889 3.313926 4.864772 19 H 4.523445 3.028418 4.112889 3.119768 5.642337 20 C 1.480348 2.307436 2.306311 3.477527 2.431621 21 H 2.208451 3.307219 3.280260 4.449050 2.805944 22 C 2.311823 1.479523 2.307899 2.435592 3.472403 23 H 3.304549 2.209435 3.277057 2.810915 4.433509 6 7 8 9 10 6 C 0.000000 7 C 1.551173 0.000000 8 H 1.082435 2.210194 0.000000 9 H 1.085128 2.152319 1.730814 0.000000 10 H 2.183193 1.077949 2.359100 2.875161 0.000000 11 H 2.159203 1.084577 2.876145 2.237847 1.728964 12 C 2.897817 2.503855 3.845638 3.385153 3.376830 13 H 3.969530 3.466889 4.914615 4.402440 4.276913 14 C 2.496183 2.904783 3.373215 2.904874 3.818538 15 H 3.458729 3.977362 4.262828 3.755503 4.883906 16 C 2.561300 1.524485 3.361543 3.219923 2.173038 17 H 3.526707 2.212828 4.238187 4.152109 2.519592 18 C 1.519759 2.553307 2.154070 2.099634 3.301638 19 H 2.213389 3.518702 2.474791 2.588501 4.164862 20 C 3.290893 2.910237 3.555671 4.320758 2.958546 21 H 4.134207 3.597242 4.539021 5.093999 3.734695 22 C 2.891998 3.202405 2.971345 3.911551 3.377330 23 H 3.542812 4.071795 3.663172 4.444399 4.381950 11 12 13 14 15 11 H 0.000000 12 C 2.940426 0.000000 13 H 3.786663 1.073193 0.000000 14 C 3.446080 1.398063 2.139093 0.000000 15 H 4.473378 2.139379 2.449542 1.073182 0.000000 16 C 2.096344 1.369379 2.120944 2.383461 3.340965 17 H 2.549347 2.121952 2.446493 3.357656 4.224043 18 C 3.257763 2.384535 3.343904 1.370052 2.122276 19 H 4.197720 3.358197 4.226356 2.121902 2.446505 20 C 3.918222 2.711217 3.264346 3.044710 3.739764 21 H 4.486605 2.745660 2.936064 3.327197 3.843484 22 C 4.255172 3.063455 3.781676 2.733087 3.303434 23 H 5.070474 3.415803 3.982215 2.796351 3.013281 16 17 18 19 20 16 C 0.000000 17 H 1.073561 0.000000 18 C 2.723371 3.788508 0.000000 19 H 3.786934 4.844668 1.074091 0.000000 20 C 2.252084 2.634726 2.983949 3.697895 0.000000 21 H 2.523015 2.630128 3.654601 4.387898 1.060827 22 C 2.953626 3.675835 2.254958 2.637235 1.374519 23 H 3.684311 4.441710 2.487527 2.547632 2.184380 21 22 23 21 H 0.000000 22 C 2.182003 0.000000 23 H 2.645316 1.065855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494020 1.097797 -0.189793 2 6 0 -1.363281 -1.185852 -0.222821 3 8 0 -1.947098 -0.084700 0.400478 4 8 0 -1.679216 -2.310062 0.036407 5 8 0 -1.945561 2.158621 0.089583 6 6 0 1.015382 -0.860603 1.382190 7 6 0 0.848706 0.677660 1.492196 8 1 0 0.126155 -1.402909 1.676882 9 1 0 1.794388 -1.166506 2.072897 10 1 0 -0.148516 0.936400 1.809335 11 1 0 1.516043 1.045735 2.263875 12 6 0 2.234132 0.885794 -0.583030 13 1 0 2.744444 1.514691 -1.287171 14 6 0 2.342376 -0.503021 -0.701592 15 1 0 2.928478 -0.918752 -1.498694 16 6 0 1.251937 1.407469 0.215936 17 1 0 1.044468 2.460609 0.196288 18 6 0 1.476254 -1.298179 0.001685 19 1 0 1.431357 -2.352367 -0.199169 20 6 0 -0.416007 0.713212 -1.128628 21 1 0 -0.124186 1.382051 -1.898596 22 6 0 -0.347350 -0.659217 -1.160653 23 1 0 -0.026401 -1.260194 -1.980328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038244 0.9064655 0.6902810 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5455995269 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603189154 A.U. after 14 cycles Convg = 0.6831D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001856422 0.006512527 0.004301905 2 6 -0.002021192 0.008844795 -0.000195138 3 8 -0.001272628 0.000454761 0.000001626 4 8 0.001440071 -0.008273988 0.000135323 5 8 -0.002622359 -0.007308804 -0.004378373 6 6 0.001640847 0.005186569 0.001202309 7 6 -0.000913127 -0.003151833 -0.000305644 8 1 0.001001718 -0.003123445 -0.000246613 9 1 0.000199663 0.000887172 0.000934748 10 1 -0.000212046 -0.001599541 0.000382710 11 1 0.000150349 0.000329091 0.000010869 12 6 0.000489849 0.001890688 0.002119372 13 1 0.000511760 -0.000096184 -0.000433240 14 6 -0.000053971 -0.001400606 0.000334743 15 1 0.000372640 0.000005442 -0.000182114 16 6 -0.001541982 0.000918304 -0.002895097 17 1 -0.000474431 -0.000331065 0.000286559 18 6 -0.000094963 -0.000223031 -0.000948170 19 1 -0.000042474 -0.000154235 -0.000132877 20 6 0.001656226 0.002299144 -0.003325357 21 1 -0.000101862 -0.001325095 0.001521225 22 6 0.000231507 0.000663819 0.003415947 23 1 -0.000200018 -0.001004485 -0.001604714 ------------------------------------------------------------------- Cartesian Forces: Max 0.008844795 RMS 0.002463804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008897521 RMS 0.001231018 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 26 27 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04373 -0.00336 0.00073 0.00419 0.00620 Eigenvalues --- 0.00826 0.01061 0.01298 0.01515 0.01535 Eigenvalues --- 0.01570 0.01742 0.02094 0.02245 0.02628 Eigenvalues --- 0.02741 0.03337 0.03468 0.03556 0.04179 Eigenvalues --- 0.04774 0.05054 0.05447 0.06320 0.06396 Eigenvalues --- 0.07038 0.07437 0.08301 0.08626 0.09407 Eigenvalues --- 0.12355 0.14042 0.14231 0.14399 0.16832 Eigenvalues --- 0.17858 0.19183 0.20570 0.20791 0.22239 Eigenvalues --- 0.23342 0.24932 0.25775 0.29130 0.30357 Eigenvalues --- 0.30695 0.31444 0.32693 0.33498 0.39688 Eigenvalues --- 0.40150 0.40239 0.40413 0.40839 0.42861 Eigenvalues --- 0.43908 0.48325 0.52069 0.57306 0.65551 Eigenvalues --- 0.75911 0.82857 1.57251 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43694 -0.40394 -0.27606 -0.27346 -0.24075 R27 D57 D69 D38 D98 1 -0.23723 0.13098 -0.12730 0.12103 0.11740 RFO step: Lambda0=1.018320797D-05 Lambda=-3.40411001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.02331809 RMS(Int)= 0.00091438 Iteration 2 RMS(Cart)= 0.00068760 RMS(Int)= 0.00041208 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00041208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 0.00156 0.00000 0.00090 0.00062 2.64083 R2 2.24177 0.00890 0.00000 0.01363 0.01363 2.25540 R3 2.79745 0.00059 0.00000 -0.00339 -0.00351 2.79394 R4 2.63336 0.00117 0.00000 0.00405 0.00398 2.63734 R5 2.26047 -0.00721 0.00000 -0.00690 -0.00759 2.25287 R6 4.58016 0.00155 0.00000 -0.19217 -0.19194 4.38822 R7 2.79589 0.00076 0.00000 0.00624 0.00630 2.80220 R8 4.91817 -0.00089 0.00000 -0.13355 -0.13325 4.78492 R9 2.04551 -0.00185 0.00000 -0.01021 -0.00986 2.03565 R10 2.05059 0.00007 0.00000 -0.00096 -0.00096 2.04963 R11 2.87193 -0.00249 0.00000 -0.00698 -0.00718 2.86475 R12 2.03703 0.00024 0.00000 0.00040 0.00040 2.03743 R13 2.04955 0.00002 0.00000 0.00079 0.00079 2.05034 R14 2.88086 -0.00271 0.00000 -0.01122 -0.01122 2.86964 R15 5.61503 0.00011 0.00000 -0.13703 -0.13767 5.47735 R16 2.02804 -0.00003 0.00000 0.00002 0.00002 2.02806 R17 2.64196 0.00044 0.00000 -0.00209 -0.00204 2.63992 R18 2.58775 0.00339 0.00000 0.00046 0.00042 2.58817 R19 2.02802 -0.00001 0.00000 0.00016 0.00016 2.02818 R20 2.58902 0.00057 0.00000 0.00170 0.00180 2.59082 R21 2.02874 -0.00050 0.00000 0.00023 0.00027 2.02900 R22 4.25582 -0.00102 0.00000 0.02216 0.02206 4.27788 R23 4.76781 0.00011 0.00000 0.03753 0.03761 4.80542 R24 4.97891 0.00069 0.00000 0.01350 0.01346 4.99237 R25 2.02974 -0.00020 0.00000 0.00103 0.00076 2.03050 R26 4.26125 0.00046 0.00000 -0.01998 -0.01987 4.24138 R27 4.70075 -0.00037 0.00000 -0.00946 -0.00944 4.69130 R28 4.98365 0.00018 0.00000 -0.00119 -0.00068 4.98297 R29 2.00467 0.00191 0.00000 0.00940 0.00938 2.01406 R30 2.59746 0.00044 0.00000 -0.00183 -0.00168 2.59578 R31 2.01417 -0.00161 0.00000 -0.00643 -0.00617 2.00800 A1 2.13403 0.00020 0.00000 0.00070 0.00076 2.13479 A2 1.85898 -0.00063 0.00000 -0.00043 -0.00059 1.85839 A3 2.29009 0.00044 0.00000 -0.00016 -0.00010 2.28999 A4 2.13538 0.00030 0.00000 0.00038 -0.00012 2.13526 A5 1.54844 0.00099 0.00000 -0.03152 -0.03119 1.51725 A6 1.86495 -0.00051 0.00000 -0.00413 -0.00399 1.86096 A7 2.28268 0.00021 0.00000 0.00384 0.00419 2.28687 A8 1.92193 0.00037 0.00000 -0.00044 -0.00053 1.92141 A9 1.84962 0.00053 0.00000 0.00625 0.00566 1.85528 A10 1.93069 0.00063 0.00000 0.00212 0.00130 1.93199 A11 1.85389 -0.00066 0.00000 -0.00111 0.00017 1.85406 A12 1.85296 0.00051 0.00000 0.00275 0.00273 1.85569 A13 1.95637 -0.00276 0.00000 -0.00577 -0.00578 1.95059 A14 1.84464 0.00062 0.00000 -0.00319 -0.00320 1.84145 A15 1.81995 0.00054 0.00000 0.05987 0.05977 1.87972 A16 2.18082 -0.00075 0.00000 0.05176 0.05047 2.23129 A17 0.89535 -0.00112 0.00000 0.02565 0.02643 0.92178 A18 1.31350 0.00027 0.00000 0.04036 0.04029 1.35379 A19 2.08251 -0.00102 0.00000 -0.00305 -0.00308 2.07942 A20 2.09512 -0.00116 0.00000 0.00156 0.00155 2.09667 A21 2.07539 0.00210 0.00000 0.00139 0.00144 2.07683 A22 2.08299 -0.00051 0.00000 -0.00456 -0.00464 2.07835 A23 2.07609 0.00035 0.00000 0.00625 0.00643 2.08253 A24 2.09635 0.00008 0.00000 -0.00158 -0.00169 2.09467 A25 2.08954 0.00270 0.00000 -0.00134 -0.00140 2.08814 A26 2.01953 -0.00175 0.00000 0.00216 0.00216 2.02169 A27 1.72778 -0.00024 0.00000 -0.00008 -0.00008 1.72770 A28 2.15621 -0.00008 0.00000 -0.00228 -0.00232 2.15389 A29 2.09629 -0.00073 0.00000 0.00382 0.00381 2.10010 A30 1.63628 -0.00129 0.00000 -0.00693 -0.00693 1.62935 A31 1.46900 -0.00087 0.00000 -0.00123 -0.00118 1.46782 A32 1.45971 0.00008 0.00000 -0.00619 -0.00617 1.45354 A33 2.08391 -0.00030 0.00000 0.00399 0.00446 2.08837 A34 2.02615 -0.00054 0.00000 -0.00515 -0.00517 2.02097 A35 1.71267 0.00073 0.00000 -0.01144 -0.01198 1.70069 A36 2.13671 0.00032 0.00000 -0.01304 -0.01360 2.12311 A37 2.09447 0.00083 0.00000 -0.00051 -0.00082 2.09365 A38 1.65309 -0.00061 0.00000 0.00574 0.00557 1.65866 A39 1.53481 -0.00010 0.00000 0.00764 0.00755 1.54236 A40 1.41085 0.00011 0.00000 0.00861 0.00881 1.41967 A41 1.65149 -0.00088 0.00000 0.00167 0.00154 1.65303 A42 1.48313 0.00000 0.00000 0.00393 0.00379 1.48692 A43 2.09075 -0.00007 0.00000 -0.00540 -0.00555 2.08520 A44 1.88657 0.00044 0.00000 0.00149 0.00168 1.88825 A45 1.85951 0.00133 0.00000 0.00350 0.00346 1.86297 A46 1.36367 -0.00046 0.00000 0.00414 0.00421 1.36788 A47 2.27344 0.00115 0.00000 0.00286 0.00282 2.27626 A48 2.21290 -0.00066 0.00000 -0.00227 -0.00238 2.21051 A49 1.69886 -0.00013 0.00000 -0.01229 -0.01234 1.68652 A50 1.57430 -0.00019 0.00000 -0.01100 -0.01071 1.56358 A51 1.88214 0.00029 0.00000 0.00005 -0.00037 1.88178 A52 2.08695 -0.00037 0.00000 -0.00238 -0.00195 2.08500 A53 0.80648 -0.00067 0.00000 0.01900 0.01879 0.82528 A54 0.90672 -0.00060 0.00000 0.02007 0.01987 0.92659 A55 1.80865 0.00061 0.00000 -0.01323 -0.01307 1.79558 A56 2.14753 -0.00057 0.00000 0.02139 0.02095 2.16848 A57 1.88737 0.00051 0.00000 0.00136 0.00149 1.88886 A58 2.29995 0.00045 0.00000 0.00123 0.00119 2.30114 A59 1.28209 -0.00007 0.00000 0.00521 0.00513 1.28722 A60 2.20924 -0.00010 0.00000 0.00364 0.00363 2.21287 D1 3.01690 -0.00047 0.00000 -0.03176 -0.03176 2.98514 D2 -0.13716 -0.00037 0.00000 -0.02418 -0.02426 -0.16143 D3 -1.80949 -0.00081 0.00000 0.01512 0.01522 -1.79426 D4 -2.18897 -0.00093 0.00000 0.01509 0.01519 -2.17378 D5 2.81576 -0.00040 0.00000 0.00632 0.00645 2.82221 D6 0.09436 0.00037 0.00000 0.01979 0.01985 0.11421 D7 1.31809 -0.00070 0.00000 0.02365 0.02365 1.34174 D8 0.93860 -0.00082 0.00000 0.02362 0.02362 0.96222 D9 -0.33986 -0.00029 0.00000 0.01485 0.01489 -0.32497 D10 -3.06125 0.00048 0.00000 0.02832 0.02828 -3.03297 D11 -3.03320 0.00059 0.00000 0.02405 0.02409 -3.00911 D12 1.80225 -0.00026 0.00000 0.02168 0.02136 1.82362 D13 0.12649 0.00022 0.00000 0.01913 0.01921 0.14569 D14 -1.64887 -0.00040 0.00000 -0.03999 -0.04002 -1.68889 D15 1.88697 0.00062 0.00000 -0.00968 -0.00969 1.87728 D16 2.28351 0.00054 0.00000 -0.00991 -0.00994 2.27357 D17 -0.06410 0.00004 0.00000 -0.00628 -0.00633 -0.07044 D18 -2.76029 0.00041 0.00000 -0.00998 -0.01000 -2.77029 D19 -1.23444 0.00021 0.00000 -0.01511 -0.01508 -1.24952 D20 -0.83789 0.00013 0.00000 -0.01534 -0.01534 -0.85323 D21 3.09768 -0.00037 0.00000 -0.01170 -0.01173 3.08595 D22 0.40149 0.00001 0.00000 -0.01540 -0.01539 0.38610 D23 -2.86962 0.00096 0.00000 0.04278 0.04281 -2.82681 D24 -2.52587 -0.00003 0.00000 0.08515 0.08714 -2.43873 D25 -2.75998 0.00058 0.00000 0.02058 0.02026 -2.73973 D26 -0.86741 0.00079 0.00000 0.04592 0.04676 -0.82065 D27 -0.52366 -0.00020 0.00000 0.08830 0.09109 -0.43256 D28 -0.75777 0.00041 0.00000 0.02372 0.02421 -0.73356 D29 2.83341 -0.00100 0.00000 -0.06707 -0.06661 2.76680 D30 -0.72345 -0.00082 0.00000 -0.07145 -0.07071 -0.79415 D31 1.08591 -0.00066 0.00000 -0.06795 -0.06704 1.01888 D32 0.94849 -0.00087 0.00000 -0.07098 -0.07025 0.87824 D33 -1.45024 -0.00043 0.00000 -0.05929 -0.05921 -1.50946 D34 1.27608 -0.00024 0.00000 -0.06367 -0.06331 1.21277 D35 3.08544 -0.00008 0.00000 -0.06016 -0.05964 3.02580 D36 2.94802 -0.00030 0.00000 -0.06319 -0.06286 2.88516 D37 -2.73845 -0.00037 0.00000 -0.04314 -0.04314 -2.78159 D38 0.81596 -0.00070 0.00000 -0.05575 -0.05574 0.76022 D39 -1.00022 -0.00134 0.00000 -0.05171 -0.05172 -1.05194 D40 -0.92726 0.00057 0.00000 -0.04769 -0.04769 -0.97495 D41 1.53372 0.00005 0.00000 -0.04166 -0.04167 1.49205 D42 -1.19506 -0.00029 0.00000 -0.05428 -0.05427 -1.24933 D43 -3.01123 -0.00092 0.00000 -0.05024 -0.05025 -3.06148 D44 -2.93828 0.00098 0.00000 -0.04621 -0.04622 -2.98450 D45 -2.25125 -0.00104 0.00000 0.02236 0.02147 -2.22978 D46 -1.71535 -0.00083 0.00000 0.01225 0.01152 -1.70382 D47 2.24821 -0.00116 0.00000 0.00741 0.00693 2.25514 D48 -1.36848 -0.00124 0.00000 0.02860 0.02824 -1.34024 D49 0.64424 -0.00075 0.00000 -0.03142 -0.03070 0.61354 D50 1.18014 -0.00055 0.00000 -0.04152 -0.04064 1.13949 D51 -1.13949 -0.00087 0.00000 -0.04636 -0.04523 -1.18473 D52 1.52700 -0.00096 0.00000 -0.02517 -0.02392 1.50308 D53 -0.00724 -0.00034 0.00000 0.02160 0.02162 0.01438 D54 -2.89833 0.00000 0.00000 0.02134 0.02138 -2.87694 D55 2.87319 -0.00083 0.00000 0.02142 0.02146 2.89465 D56 -0.01790 -0.00049 0.00000 0.02116 0.02122 0.00333 D57 -2.79622 0.00013 0.00000 -0.00750 -0.00749 -2.80371 D58 -0.08571 0.00029 0.00000 0.00520 0.00522 -0.08049 D59 1.69655 0.00066 0.00000 -0.00299 -0.00298 1.69357 D60 1.29591 0.00001 0.00000 -0.00365 -0.00361 1.29230 D61 0.60846 0.00060 0.00000 -0.00662 -0.00662 0.60184 D62 -2.96421 0.00076 0.00000 0.00608 0.00609 -2.95813 D63 -1.18195 0.00113 0.00000 -0.00211 -0.00211 -1.18407 D64 -1.58259 0.00048 0.00000 -0.00277 -0.00274 -1.58533 D65 -0.61160 -0.00111 0.00000 0.00070 0.00109 -0.61051 D66 2.96168 -0.00096 0.00000 0.00630 0.00632 2.96800 D67 1.17008 -0.00067 0.00000 -0.00841 -0.00866 1.16143 D68 1.59716 -0.00089 0.00000 -0.00839 -0.00855 1.58860 D69 2.78246 -0.00068 0.00000 0.00087 0.00126 2.78373 D70 0.07255 -0.00053 0.00000 0.00646 0.00650 0.07905 D71 -1.71904 -0.00025 0.00000 -0.00825 -0.00848 -1.72752 D72 -1.29197 -0.00047 0.00000 -0.00822 -0.00838 -1.30035 D73 0.90024 -0.00354 0.00000 -0.00431 -0.00426 0.89598 D74 -1.02710 -0.00396 0.00000 -0.00716 -0.00727 -1.03437 D75 3.01021 -0.00110 0.00000 -0.00725 -0.00725 3.00296 D76 1.08287 -0.00152 0.00000 -0.01010 -0.01026 1.07261 D77 -0.77770 0.00018 0.00000 0.00646 0.00735 -0.77035 D78 -0.43111 0.00040 0.00000 0.01628 0.01640 -0.41471 D79 1.16910 0.00057 0.00000 0.00193 0.00240 1.17150 D80 -2.88291 0.00048 0.00000 0.00320 0.00377 -2.87914 D81 -2.53632 0.00070 0.00000 0.01302 0.01282 -2.52351 D82 -0.93611 0.00087 0.00000 -0.00133 -0.00119 -0.93729 D83 -0.01854 -0.00027 0.00000 -0.00812 -0.00811 -0.02665 D84 -1.00179 -0.00101 0.00000 0.02230 0.02219 -0.97960 D85 -1.83850 -0.00045 0.00000 0.00520 0.00537 -1.83313 D86 -1.88611 -0.00056 0.00000 0.00728 0.00730 -1.87881 D87 2.63760 -0.00076 0.00000 -0.00618 -0.00606 2.63154 D88 1.73884 -0.00057 0.00000 -0.00436 -0.00443 1.73441 D89 0.75559 -0.00131 0.00000 0.02606 0.02587 0.78146 D90 -0.08113 -0.00075 0.00000 0.00896 0.00905 -0.07207 D91 -0.12873 -0.00086 0.00000 0.01104 0.01098 -0.11775 D92 -1.88821 -0.00106 0.00000 -0.00242 -0.00238 -1.89059 D93 1.70886 0.00066 0.00000 0.00003 0.00003 1.70889 D94 0.72561 -0.00008 0.00000 0.03046 0.03033 0.75594 D95 -0.11111 0.00048 0.00000 0.01335 0.01351 -0.09760 D96 -0.15871 0.00037 0.00000 0.01543 0.01544 -0.14327 D97 -1.91819 0.00018 0.00000 0.00198 0.00208 -1.91611 D98 -2.70222 0.00036 0.00000 0.00742 0.00737 -2.69485 D99 2.59772 -0.00038 0.00000 0.03785 0.03767 2.63539 D100 1.76100 0.00017 0.00000 0.02074 0.02086 1.78185 D101 1.71339 0.00007 0.00000 0.02283 0.02278 1.73618 D102 -0.04609 -0.00013 0.00000 0.00937 0.00943 -0.03666 Item Value Threshold Converged? Maximum Force 0.008898 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.128901 0.001800 NO RMS Displacement 0.023502 0.001200 NO Predicted change in Energy=-7.030419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985948 -0.537124 2.761089 2 6 0 2.143483 1.704256 3.199079 3 8 0 1.688233 0.745470 2.292863 4 8 0 1.888897 2.863131 3.083065 5 8 0 1.559928 -1.521935 2.238494 6 6 0 4.731671 1.542388 2.037662 7 6 0 4.620785 0.028835 1.632311 8 1 0 3.877077 2.109385 1.708146 9 1 0 5.594536 1.979312 1.546785 10 1 0 3.721752 -0.171047 1.071757 11 1 0 5.449819 -0.208106 0.973694 12 6 0 5.576388 -0.557051 3.864483 13 1 0 5.933183 -1.306687 4.544565 14 6 0 5.673933 0.789382 4.223888 15 1 0 6.116070 1.046742 5.167382 16 6 0 4.764359 -0.907896 2.818862 17 1 0 4.540069 -1.940687 2.629455 18 6 0 4.953743 1.724365 3.526187 19 1 0 4.893038 2.734310 3.887931 20 6 0 2.870796 -0.361059 3.932406 21 1 0 2.991369 -1.163154 4.623795 22 6 0 2.949938 0.981475 4.212040 23 1 0 3.112373 1.424686 5.164024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289200 0.000000 3 O 1.397467 1.395619 0.000000 4 O 3.416844 1.192168 2.269180 0.000000 5 O 1.193505 3.416368 2.271683 4.477759 0.000000 6 C 3.519476 2.841445 3.156378 3.304330 4.414789 7 C 2.921782 3.376215 3.090267 4.195371 3.484421 8 H 3.418927 2.322145 2.644465 2.532073 4.340154 9 H 4.563867 3.836079 4.163916 4.107682 5.386581 10 H 2.449668 3.245489 2.542892 4.075654 2.803509 11 H 3.911704 4.420557 4.098663 5.153844 4.296175 12 C 3.756213 4.164266 4.391389 5.089780 4.439234 13 H 4.399282 5.023738 5.225046 5.989960 4.948703 14 C 4.183375 3.788312 4.429062 4.464125 5.119474 15 H 5.035552 4.481963 5.287662 5.051004 5.994574 16 C 2.803637 3.719798 3.531692 4.749604 3.313948 17 H 2.917336 4.399285 3.932137 5.505556 3.034707 18 C 3.808873 2.829305 3.625311 3.299459 4.869764 19 H 4.519206 3.015888 4.095180 3.112759 5.652070 20 C 1.478492 2.309173 2.304553 3.475761 2.436257 21 H 2.207365 3.312215 3.282416 4.449749 2.804891 22 C 2.310990 1.482859 2.308861 2.437421 3.477654 23 H 3.300247 2.208600 3.276138 2.810055 4.432989 6 7 8 9 10 6 C 0.000000 7 C 1.570811 0.000000 8 H 1.077218 2.210779 0.000000 9 H 1.084619 2.181712 1.729919 0.000000 10 H 2.211056 1.078162 2.372654 2.890850 0.000000 11 H 2.170712 1.084995 2.895462 2.265871 1.731243 12 C 2.908344 2.497805 3.827183 3.435868 3.374610 13 H 3.980631 3.462258 4.893096 4.460847 4.270890 14 C 2.496890 2.898935 3.361556 2.930720 3.830061 15 H 3.457944 3.970987 4.255422 3.774971 4.897950 16 C 2.572010 1.518546 3.335408 3.262414 2.163874 17 H 3.538183 2.209033 4.206121 4.201245 2.495534 18 C 1.515962 2.563680 2.147726 2.096103 3.336858 19 H 2.206856 3.532922 2.484788 2.557946 4.212345 20 C 3.267418 2.916318 3.473187 4.311297 2.990576 21 H 4.127553 3.608990 4.471577 5.110730 3.759616 22 C 2.866552 3.217803 2.898491 3.884992 3.432985 23 H 3.522800 4.086160 3.605090 4.421895 4.434451 11 12 13 14 15 11 H 0.000000 12 C 2.914522 0.000000 13 H 3.767179 1.073205 0.000000 14 C 3.407193 1.396986 2.136246 0.000000 15 H 4.427815 2.135639 2.441306 1.073266 0.000000 16 C 2.089068 1.369601 2.122083 2.383731 3.341149 17 H 2.563401 2.124547 2.451606 3.358741 4.224876 18 C 3.239715 2.388931 3.344200 1.371004 2.122191 19 H 4.178587 3.361633 4.224065 2.122595 2.445545 20 C 3.927941 2.713532 3.262999 3.044019 3.746848 21 H 4.503258 2.761565 2.946379 3.341926 3.865602 22 C 4.260445 3.063675 3.774389 2.730786 3.307769 23 H 5.068384 3.418693 3.975059 2.801617 3.027383 16 17 18 19 20 16 C 0.000000 17 H 1.073703 0.000000 18 C 2.732211 3.795769 0.000000 19 H 3.798044 4.854271 1.074492 0.000000 20 C 2.263756 2.641851 2.975345 3.697668 0.000000 21 H 2.542919 2.642049 3.659702 4.398644 1.065792 22 C 2.966951 3.684036 2.244441 2.636876 1.373629 23 H 3.697267 4.448381 2.482531 2.552311 2.182689 21 22 23 21 H 0.000000 22 C 2.184191 0.000000 23 H 2.646395 1.062589 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486266 1.100506 -0.191636 2 6 0 -1.358878 -1.184979 -0.219270 3 8 0 -1.926982 -0.078977 0.414584 4 8 0 -1.686174 -2.303014 0.033992 5 8 0 -1.953502 2.166595 0.072177 6 6 0 0.974728 -0.871222 1.371217 7 6 0 0.864023 0.690779 1.495100 8 1 0 0.047585 -1.359910 1.620192 9 1 0 1.709851 -1.232739 2.082060 10 1 0 -0.112425 0.997675 1.833916 11 1 0 1.567464 1.022279 2.251733 12 6 0 2.242973 0.873661 -0.579528 13 1 0 2.755115 1.491071 -1.292468 14 6 0 2.340156 -0.515651 -0.688791 15 1 0 2.936146 -0.936595 -1.475876 16 6 0 1.269538 1.410157 0.220724 17 1 0 1.064229 2.463671 0.192566 18 6 0 1.459108 -1.306706 0.002323 19 1 0 1.417635 -2.362235 -0.194327 20 6 0 -0.409678 0.713709 -1.128270 21 1 0 -0.124782 1.384795 -1.905696 22 6 0 -0.345118 -0.657925 -1.164455 23 1 0 -0.031079 -1.258821 -1.982622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024719 0.9092606 0.6906788 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7070143687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602846675 A.U. after 13 cycles Convg = 0.4352D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002471021 -0.002667795 -0.001916975 2 6 -0.002232738 0.000044376 0.002192735 3 8 -0.001917716 -0.000105489 0.000409644 4 8 0.000361623 -0.001786299 -0.000311041 5 8 0.002641183 0.004059657 0.001073959 6 6 -0.000524420 -0.004683652 -0.001431786 7 6 0.003392766 0.004603125 0.000395240 8 1 0.000935702 0.000188767 -0.002374937 9 1 0.000347638 -0.001578765 -0.000713585 10 1 -0.000612435 0.000935939 0.000350423 11 1 -0.000180300 0.000500114 -0.000416951 12 6 -0.000417741 0.001094781 0.001404815 13 1 0.000772963 -0.000266626 -0.000756368 14 6 0.000663169 -0.000115116 0.001090459 15 1 0.000065784 0.000265992 -0.000082969 16 6 -0.001990440 0.000804683 0.000613233 17 1 0.000006565 -0.000319532 0.000497777 18 6 0.000787420 -0.001476622 -0.000009381 19 1 -0.000515268 -0.000470497 0.000347574 20 6 0.000797610 -0.002111337 -0.000024332 21 1 0.000252441 0.001550397 -0.001081919 22 6 -0.000369485 0.001834905 -0.000272771 23 1 0.000206701 -0.000301004 0.001017158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004683652 RMS 0.001502332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005376029 RMS 0.001424815 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04390 -0.00105 0.00316 0.00378 0.00654 Eigenvalues --- 0.00809 0.01077 0.01320 0.01517 0.01537 Eigenvalues --- 0.01580 0.01740 0.02096 0.02256 0.02622 Eigenvalues --- 0.02746 0.03347 0.03476 0.03549 0.04198 Eigenvalues --- 0.04775 0.05060 0.05452 0.06318 0.06420 Eigenvalues --- 0.07072 0.07425 0.08322 0.08642 0.09421 Eigenvalues --- 0.12348 0.14027 0.14233 0.14387 0.16841 Eigenvalues --- 0.17861 0.19161 0.20573 0.20781 0.22208 Eigenvalues --- 0.23316 0.24933 0.25636 0.29164 0.30403 Eigenvalues --- 0.30724 0.31396 0.32725 0.33644 0.39690 Eigenvalues --- 0.40149 0.40239 0.40415 0.40839 0.42850 Eigenvalues --- 0.43877 0.48364 0.52089 0.57308 0.65734 Eigenvalues --- 0.75905 0.82883 1.57821 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 -0.42442 -0.41648 -0.28703 -0.26385 -0.24569 R23 D57 D69 D98 D38 1 -0.23034 0.12948 -0.12767 0.11624 0.11473 RFO step: Lambda0=2.756260038D-05 Lambda=-1.35659786D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.05320234 RMS(Int)= 0.00259579 Iteration 2 RMS(Cart)= 0.00207249 RMS(Int)= 0.00111518 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00111518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 -0.00276 0.00000 -0.00228 -0.00161 2.63922 R2 2.25540 -0.00476 0.00000 -0.01548 -0.01548 2.23992 R3 2.79394 0.00096 0.00000 -0.00044 -0.00053 2.79342 R4 2.63734 -0.00166 0.00000 -0.00609 -0.00565 2.63168 R5 2.25287 -0.00252 0.00000 -0.00235 -0.00013 2.25274 R6 4.38822 0.00035 0.00000 0.03558 0.03627 4.42449 R7 2.80220 0.00022 0.00000 -0.00224 -0.00184 2.80036 R8 4.78492 0.00218 0.00000 0.17766 0.17825 4.96317 R9 2.03565 0.00242 0.00000 0.00742 0.00860 2.04425 R10 2.04963 -0.00004 0.00000 -0.00037 -0.00037 2.04926 R11 2.86475 0.00367 0.00000 0.01070 0.01236 2.87711 R12 2.03743 0.00015 0.00000 0.00296 0.00296 2.04039 R13 2.05034 0.00001 0.00000 -0.00006 -0.00006 2.05029 R14 2.86964 0.00322 0.00000 0.00428 0.00428 2.87391 R15 5.47735 -0.00085 0.00000 0.02974 0.02673 5.50409 R16 2.02806 -0.00004 0.00000 -0.00018 -0.00018 2.02788 R17 2.63992 -0.00393 0.00000 0.00348 0.00427 2.64419 R18 2.58817 -0.00118 0.00000 -0.00275 -0.00284 2.58533 R19 2.02818 0.00002 0.00000 -0.00049 -0.00049 2.02769 R20 2.59082 -0.00093 0.00000 -0.00258 -0.00174 2.58908 R21 2.02900 0.00182 0.00000 0.00070 0.00162 2.03062 R22 4.27788 0.00019 0.00000 0.06888 0.06812 4.34599 R23 4.80542 0.00007 0.00000 -0.01377 -0.01351 4.79191 R24 4.99237 -0.00174 0.00000 0.06333 0.06344 5.05581 R25 2.03050 0.00040 0.00000 -0.00134 -0.00020 2.03029 R26 4.24138 0.00033 0.00000 -0.02624 -0.02792 4.21346 R27 4.69130 0.00063 0.00000 0.01432 0.01443 4.70573 R28 4.98297 -0.00085 0.00000 -0.07201 -0.07290 4.91007 R29 2.01406 -0.00178 0.00000 -0.00881 -0.00827 2.00579 R30 2.59578 -0.00131 0.00000 -0.00263 -0.00411 2.59168 R31 2.00800 0.00051 0.00000 0.00377 0.00454 2.01254 A1 2.13479 -0.00085 0.00000 -0.00527 -0.00494 2.12985 A2 1.85839 0.00101 0.00000 0.00191 0.00113 1.85952 A3 2.28999 -0.00017 0.00000 0.00330 0.00366 2.29365 A4 2.13526 -0.00160 0.00000 -0.00117 0.00081 2.13608 A5 1.51725 -0.00216 0.00000 -0.10775 -0.10718 1.41006 A6 1.86096 0.00142 0.00000 0.00144 0.00018 1.86114 A7 2.28687 0.00017 0.00000 -0.00050 -0.00138 2.28549 A8 1.92141 -0.00079 0.00000 0.00182 0.00199 1.92340 A9 1.85528 -0.00023 0.00000 0.00394 0.00595 1.86123 A10 1.93199 -0.00086 0.00000 0.01104 0.00968 1.94167 A11 1.85406 0.00063 0.00000 -0.00320 -0.00408 1.84999 A12 1.85569 -0.00027 0.00000 0.00021 0.00023 1.85592 A13 1.95059 0.00055 0.00000 -0.00758 -0.00757 1.94302 A14 1.84145 0.00125 0.00000 0.00690 0.00691 1.84836 A15 1.87972 0.00052 0.00000 0.00930 0.00651 1.88623 A16 2.23129 -0.00017 0.00000 -0.04677 -0.04991 2.18139 A17 0.92178 -0.00046 0.00000 -0.01726 -0.01666 0.90512 A18 1.35379 0.00028 0.00000 0.00224 0.00303 1.35682 A19 2.07942 0.00209 0.00000 0.00361 0.00340 2.08283 A20 2.09667 0.00120 0.00000 -0.00119 -0.00105 2.09562 A21 2.07683 -0.00301 0.00000 0.00043 0.00024 2.07707 A22 2.07835 0.00183 0.00000 0.00692 0.00630 2.08465 A23 2.08253 -0.00258 0.00000 -0.00817 -0.00751 2.07502 A24 2.09467 0.00099 0.00000 -0.00059 -0.00094 2.09373 A25 2.08814 -0.00325 0.00000 -0.00416 -0.00453 2.08362 A26 2.02169 0.00299 0.00000 0.00868 0.00930 2.03099 A27 1.72770 -0.00031 0.00000 -0.00945 -0.00918 1.71853 A28 2.15389 -0.00033 0.00000 -0.01357 -0.01441 2.13948 A29 2.10010 -0.00005 0.00000 -0.00317 -0.00334 2.09676 A30 1.62935 0.00255 0.00000 0.00558 0.00495 1.63430 A31 1.46782 0.00153 0.00000 0.02870 0.02905 1.49687 A32 1.45354 -0.00042 0.00000 -0.02104 -0.02082 1.43272 A33 2.08837 -0.00023 0.00000 0.00604 0.00688 2.09525 A34 2.02097 0.00125 0.00000 -0.00083 -0.00022 2.02076 A35 1.70069 -0.00109 0.00000 0.02201 0.02182 1.72251 A36 2.12311 -0.00077 0.00000 0.03158 0.03007 2.15318 A37 2.09365 -0.00119 0.00000 -0.00209 -0.00324 2.09041 A38 1.65866 0.00219 0.00000 -0.00146 -0.00242 1.65623 A39 1.54236 0.00121 0.00000 -0.03588 -0.03599 1.50637 A40 1.41967 -0.00049 0.00000 -0.00253 -0.00210 1.41757 A41 1.65303 0.00148 0.00000 0.00809 0.00818 1.66121 A42 1.48692 0.00024 0.00000 0.03641 0.03707 1.52399 A43 2.08520 0.00014 0.00000 0.01376 0.01355 2.09876 A44 1.88825 -0.00041 0.00000 0.00088 0.00029 1.88854 A45 1.86297 -0.00240 0.00000 0.00215 0.00104 1.86402 A46 1.36788 0.00089 0.00000 -0.05556 -0.05521 1.31267 A47 2.27626 -0.00181 0.00000 -0.00138 -0.00375 2.27251 A48 2.21051 0.00058 0.00000 0.00227 0.00250 2.21301 A49 1.68652 0.00101 0.00000 -0.01986 -0.02120 1.66532 A50 1.56358 0.00060 0.00000 -0.04689 -0.04818 1.51540 A51 1.88178 -0.00105 0.00000 -0.00027 0.00046 1.88223 A52 2.08500 0.00025 0.00000 0.00640 0.00538 2.09037 A53 0.82528 0.00105 0.00000 0.00338 0.00397 0.82925 A54 0.92659 0.00119 0.00000 0.01024 0.01108 0.93767 A55 1.79558 -0.00299 0.00000 -0.06670 -0.06686 1.72872 A56 2.16848 0.00159 0.00000 0.06834 0.06746 2.23594 A57 1.88886 -0.00163 0.00000 -0.00391 -0.00479 1.88407 A58 2.30114 -0.00134 0.00000 0.00741 0.00532 2.30646 A59 1.28722 0.00022 0.00000 0.03677 0.03776 1.32497 A60 2.21287 0.00113 0.00000 -0.00560 -0.00481 2.20806 D1 2.98514 0.00182 0.00000 0.05091 0.05189 3.03703 D2 -0.16143 0.00107 0.00000 0.03942 0.03955 -0.12188 D3 -1.79426 0.00157 0.00000 -0.06279 -0.06119 -1.85546 D4 -2.17378 0.00139 0.00000 -0.06914 -0.06706 -2.24084 D5 2.82221 0.00024 0.00000 -0.02265 -0.02161 2.80060 D6 0.11421 -0.00053 0.00000 -0.05726 -0.05691 0.05730 D7 1.34174 0.00073 0.00000 -0.07573 -0.07518 1.26656 D8 0.96222 0.00055 0.00000 -0.08208 -0.08105 0.88118 D9 -0.32497 -0.00060 0.00000 -0.03559 -0.03560 -0.36057 D10 -3.03297 -0.00136 0.00000 -0.07019 -0.07090 -3.10387 D11 -3.00911 -0.00185 0.00000 -0.02438 -0.02574 -3.03485 D12 1.82362 -0.00233 0.00000 -0.04017 -0.04197 1.78165 D13 0.14569 -0.00106 0.00000 -0.00861 -0.00922 0.13648 D14 -1.68889 -0.00194 0.00000 -0.11847 -0.12005 -1.80894 D15 1.87728 -0.00095 0.00000 -0.04019 -0.04061 1.83667 D16 2.27357 -0.00083 0.00000 -0.04083 -0.04154 2.23203 D17 -0.07044 0.00068 0.00000 -0.02812 -0.02737 -0.09781 D18 -2.77029 -0.00026 0.00000 -0.02736 -0.02790 -2.79818 D19 -1.24952 -0.00005 0.00000 -0.02253 -0.02215 -1.27167 D20 -0.85323 0.00007 0.00000 -0.02317 -0.02309 -0.87632 D21 3.08595 0.00158 0.00000 -0.01046 -0.00892 3.07703 D22 0.38610 0.00064 0.00000 -0.00970 -0.00944 0.37665 D23 -2.82681 -0.00013 0.00000 0.09478 0.09650 -2.73031 D24 -2.43873 -0.00057 0.00000 0.12712 0.12209 -2.31664 D25 -2.73973 -0.00048 0.00000 0.02796 0.02928 -2.71045 D26 -0.82065 0.00006 0.00000 0.09869 0.09990 -0.72074 D27 -0.43256 -0.00038 0.00000 0.13103 0.12549 -0.30707 D28 -0.73356 -0.00029 0.00000 0.03187 0.03268 -0.70088 D29 2.76680 0.00188 0.00000 -0.02014 -0.02259 2.74421 D30 -0.79415 0.00119 0.00000 -0.01298 -0.01486 -0.80902 D31 1.01888 0.00002 0.00000 -0.03308 -0.03476 0.98411 D32 0.87824 0.00097 0.00000 0.00050 -0.00105 0.87718 D33 -1.50946 0.00153 0.00000 -0.01177 -0.01300 -1.52245 D34 1.21277 0.00084 0.00000 -0.00462 -0.00527 1.20750 D35 3.02580 -0.00033 0.00000 -0.02472 -0.02517 3.00063 D36 2.88516 0.00062 0.00000 0.00887 0.00854 2.89370 D37 -2.78159 0.00008 0.00000 -0.02359 -0.02324 -2.80484 D38 0.76022 0.00083 0.00000 -0.02644 -0.02631 0.73391 D39 -1.05194 0.00208 0.00000 -0.02374 -0.02402 -1.07596 D40 -0.97495 -0.00065 0.00000 0.00340 0.00318 -0.97178 D41 1.49205 -0.00058 0.00000 -0.02404 -0.02369 1.46836 D42 -1.24933 0.00017 0.00000 -0.02689 -0.02675 -1.27608 D43 -3.06148 0.00141 0.00000 -0.02419 -0.02446 -3.08594 D44 -2.98450 -0.00131 0.00000 0.00295 0.00274 -2.98176 D45 -2.22978 0.00068 0.00000 0.09036 0.08963 -2.14015 D46 -1.70382 0.00043 0.00000 0.09602 0.09521 -1.60861 D47 2.25514 0.00020 0.00000 0.03593 0.03611 2.29125 D48 -1.34024 -0.00024 0.00000 0.01942 0.01785 -1.32239 D49 0.61354 0.00062 0.00000 -0.02304 -0.02331 0.59023 D50 1.13949 0.00037 0.00000 -0.01738 -0.01772 1.12177 D51 -1.18473 0.00015 0.00000 -0.07747 -0.07683 -1.26155 D52 1.50308 -0.00030 0.00000 -0.09398 -0.09508 1.40800 D53 0.01438 -0.00012 0.00000 -0.00687 -0.00690 0.00749 D54 -2.87694 -0.00131 0.00000 0.00137 0.00258 -2.87436 D55 2.89465 0.00124 0.00000 0.00500 0.00419 2.89884 D56 0.00333 0.00005 0.00000 0.01324 0.01367 0.01700 D57 -2.80371 0.00011 0.00000 0.01783 0.01781 -2.78591 D58 -0.08049 -0.00003 0.00000 0.02353 0.02388 -0.05661 D59 1.69357 -0.00044 0.00000 0.02629 0.02638 1.71995 D60 1.29230 0.00044 0.00000 0.01713 0.01789 1.31019 D61 0.60184 -0.00139 0.00000 0.00511 0.00595 0.60779 D62 -2.95813 -0.00152 0.00000 0.01081 0.01203 -2.94610 D63 -1.18407 -0.00194 0.00000 0.01356 0.01453 -1.16954 D64 -1.58533 -0.00106 0.00000 0.00440 0.00604 -1.57929 D65 -0.61051 0.00163 0.00000 -0.00150 -0.00221 -0.61271 D66 2.96800 0.00175 0.00000 -0.00938 -0.01110 2.95690 D67 1.16143 0.00161 0.00000 0.02459 0.02338 1.18480 D68 1.58860 0.00143 0.00000 0.01453 0.01225 1.60085 D69 2.78373 0.00031 0.00000 0.00573 0.00627 2.79000 D70 0.07905 0.00043 0.00000 -0.00214 -0.00262 0.07643 D71 -1.72752 0.00030 0.00000 0.03182 0.03186 -1.69566 D72 -1.30035 0.00012 0.00000 0.02177 0.02073 -1.27962 D73 0.89598 0.00498 0.00000 -0.06577 -0.06675 0.82923 D74 -1.03437 0.00538 0.00000 -0.06999 -0.07017 -1.10455 D75 3.00296 0.00216 0.00000 -0.07034 -0.07181 2.93115 D76 1.07261 0.00256 0.00000 -0.07456 -0.07523 0.99737 D77 -0.77035 -0.00152 0.00000 -0.06636 -0.06600 -0.83634 D78 -0.41471 -0.00031 0.00000 0.01296 0.01309 -0.40163 D79 1.17150 -0.00266 0.00000 -0.07556 -0.07492 1.09658 D80 -2.87914 -0.00154 0.00000 -0.07623 -0.07661 -2.95575 D81 -2.52351 -0.00033 0.00000 0.00310 0.00247 -2.52104 D82 -0.93729 -0.00268 0.00000 -0.08543 -0.08554 -1.02283 D83 -0.02665 -0.00004 0.00000 0.05173 0.05105 0.02440 D84 -0.97960 0.00029 0.00000 0.06354 0.06331 -0.91629 D85 -1.83313 -0.00008 0.00000 0.07588 0.07669 -1.75645 D86 -1.87881 0.00094 0.00000 0.11642 0.11783 -1.76098 D87 2.63154 0.00063 0.00000 0.05498 0.05510 2.68664 D88 1.73441 0.00052 0.00000 0.06192 0.06070 1.79511 D89 0.78146 0.00084 0.00000 0.07373 0.07296 0.85442 D90 -0.07207 0.00048 0.00000 0.08608 0.08634 0.01426 D91 -0.11775 0.00149 0.00000 0.12662 0.12749 0.00974 D92 -1.89059 0.00119 0.00000 0.06518 0.06475 -1.82584 D93 1.70889 -0.00094 0.00000 0.10273 0.10146 1.81035 D94 0.75594 -0.00062 0.00000 0.11454 0.11372 0.86966 D95 -0.09760 -0.00098 0.00000 0.12689 0.12710 0.02950 D96 -0.14327 0.00003 0.00000 0.16743 0.16825 0.02497 D97 -1.91611 -0.00027 0.00000 0.10598 0.10551 -1.81060 D98 -2.69485 -0.00070 0.00000 0.01032 0.00933 -2.68552 D99 2.63539 -0.00038 0.00000 0.02213 0.02159 2.65698 D100 1.78185 -0.00074 0.00000 0.03448 0.03497 1.81682 D101 1.73618 0.00027 0.00000 0.07502 0.07611 1.81229 D102 -0.03666 -0.00003 0.00000 0.01357 0.01338 -0.02328 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.262370 0.001800 NO RMS Displacement 0.053794 0.001200 NO Predicted change in Energy=-9.374906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990748 -0.465334 2.717368 2 6 0 2.137891 1.746883 3.281052 3 8 0 1.677506 0.839478 2.330227 4 8 0 1.894476 2.912366 3.221905 5 8 0 1.605759 -1.409833 2.113485 6 6 0 4.694576 1.494825 2.006919 7 6 0 4.657676 -0.018130 1.628183 8 1 0 3.810615 2.016375 1.665118 9 1 0 5.539585 1.955297 1.507026 10 1 0 3.776913 -0.258722 1.051827 11 1 0 5.508381 -0.238690 0.991942 12 6 0 5.589544 -0.546646 3.881739 13 1 0 5.959455 -1.278990 4.573402 14 6 0 5.663627 0.810264 4.215196 15 1 0 6.095165 1.099892 5.153940 16 6 0 4.793830 -0.930624 2.837183 17 1 0 4.579834 -1.971277 2.676163 18 6 0 4.920526 1.709877 3.497122 19 1 0 4.830941 2.723507 3.841837 20 6 0 2.846941 -0.354287 3.917248 21 1 0 2.960927 -1.182433 4.571304 22 6 0 2.953922 0.972893 4.245947 23 1 0 3.148551 1.372299 5.213829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287640 0.000000 3 O 1.396615 1.392627 0.000000 4 O 3.416531 1.192098 2.266943 0.000000 5 O 1.185314 3.407526 2.260868 4.471393 0.000000 6 C 3.414330 2.867679 3.104307 3.365438 4.241365 7 C 2.915274 3.492358 3.179587 4.331631 3.389181 8 H 3.252388 2.341340 2.525394 2.626399 4.098942 9 H 4.463029 3.842151 4.103458 4.140484 5.212185 10 H 2.450939 3.417351 2.692185 4.278855 2.676954 11 H 3.924565 4.532409 4.198697 5.287929 4.226096 12 C 3.783345 4.187481 4.430865 5.104279 4.443237 13 H 4.456179 5.042859 5.277768 5.993168 5.002297 14 C 4.166616 3.765726 4.409436 4.428539 5.080582 15 H 5.023252 4.425644 5.249466 4.966247 5.974768 16 C 2.843962 3.797378 3.619633 4.829372 3.304115 17 H 2.995484 4.489286 4.055061 5.599905 3.078464 18 C 3.731375 2.791257 3.554775 3.267829 4.757596 19 H 4.415862 2.919040 3.972240 3.007127 5.520281 20 C 1.478212 2.307035 2.304623 3.472997 2.430694 21 H 2.211912 3.305001 3.279897 4.441348 2.815860 22 C 2.309276 1.481886 2.305866 2.435701 3.470205 23 H 3.309036 2.213000 3.280706 2.812875 4.442139 6 7 8 9 10 6 C 0.000000 7 C 1.560075 0.000000 8 H 1.081771 2.204107 0.000000 9 H 1.084421 2.164915 1.737256 0.000000 10 H 2.197552 1.079730 2.356550 2.866374 0.000000 11 H 2.167379 1.084965 2.901878 2.253856 1.732619 12 C 2.912648 2.495239 3.827149 3.449851 3.372971 13 H 3.985073 3.458137 4.892347 4.476558 4.266841 14 C 2.506826 2.896690 3.375093 2.942903 3.835275 15 H 3.467185 3.968288 4.269776 3.786869 4.903821 16 C 2.565540 1.520810 3.320429 3.264048 2.161728 17 H 3.531984 2.217905 4.185125 4.207848 2.493190 18 C 1.522501 2.558912 2.163812 2.098559 3.341063 19 H 2.212506 3.528011 2.505835 2.558059 4.217680 20 C 3.237642 2.937956 3.408929 4.288786 3.014071 21 H 4.092593 3.591172 4.404572 5.087694 3.729047 22 C 2.883667 3.276827 2.912637 3.892616 3.520879 23 H 3.562229 4.131296 3.666948 4.449417 4.514125 11 12 13 14 15 11 H 0.000000 12 C 2.907293 0.000000 13 H 3.756668 1.073108 0.000000 14 C 3.393196 1.399245 2.140282 0.000000 15 H 4.411162 2.141317 2.452452 1.073010 0.000000 16 C 2.096252 1.368100 2.120023 2.384568 3.344224 17 H 2.588563 2.121910 2.445840 3.358601 4.227019 18 C 3.227757 2.384828 3.342316 1.370085 2.120590 19 H 4.165987 3.357226 4.222406 2.119732 2.440492 20 C 3.956519 2.749570 3.312606 3.062462 3.767626 21 H 4.493551 2.790940 3.000082 3.376721 3.920704 22 C 4.310655 3.064009 3.769806 2.714756 3.272307 23 H 5.097883 3.378647 3.916716 2.763830 2.959785 16 17 18 19 20 16 C 0.000000 17 H 1.074560 0.000000 18 C 2.724668 3.786943 0.000000 19 H 3.789906 4.843847 1.074384 0.000000 20 C 2.299801 2.675419 2.955847 3.662617 0.000000 21 H 2.535767 2.614324 3.655045 4.391520 1.061418 22 C 2.998876 3.711596 2.229667 2.598299 1.371457 23 H 3.695788 4.434841 2.490168 2.557061 2.180181 21 22 23 21 H 0.000000 22 C 2.179757 0.000000 23 H 2.640966 1.064989 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391793 1.177180 -0.219515 2 6 0 -1.461102 -1.109329 -0.200325 3 8 0 -1.941305 0.052213 0.399370 4 8 0 -1.869441 -2.191911 0.086684 5 8 0 -1.736392 2.277394 0.055711 6 6 0 0.862290 -0.772489 1.446483 7 6 0 0.973054 0.783633 1.439232 8 1 0 -0.129139 -1.103553 1.725218 9 1 0 1.542223 -1.163467 2.195346 10 1 0 0.051530 1.245801 1.760185 11 1 0 1.730225 1.082201 2.156657 12 6 0 2.325426 0.620907 -0.651420 13 1 0 2.901154 1.111297 -1.412745 14 6 0 2.265107 -0.776889 -0.631078 15 1 0 2.800432 -1.338748 -1.372085 16 6 0 1.430070 1.334552 0.097410 17 1 0 1.338318 2.396497 -0.038723 18 6 0 1.297437 -1.386765 0.123109 19 1 0 1.126479 -2.442367 0.019285 20 6 0 -0.374240 0.680023 -1.169532 21 1 0 -0.041431 1.295900 -1.967367 22 6 0 -0.399102 -0.690996 -1.145386 23 1 0 -0.105566 -1.344073 -1.933757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021975 0.9091527 0.6926378 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9014426182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603136748 A.U. after 16 cycles Convg = 0.5234D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002933495 0.007647801 0.005422614 2 6 -0.000066865 0.002484274 -0.000056167 3 8 -0.001877495 0.001355383 0.000099729 4 8 -0.000303468 -0.001571609 0.000462120 5 8 -0.003609507 -0.009485129 -0.005732799 6 6 -0.000091854 -0.000451844 0.001844527 7 6 -0.001860102 -0.000350468 0.000189686 8 1 0.003765581 -0.001315562 -0.000573481 9 1 -0.000308520 0.000091393 -0.000230748 10 1 0.000229543 -0.000272157 0.000207431 11 1 -0.000033291 0.000210478 0.000152810 12 6 -0.000924846 -0.000103772 0.000746099 13 1 0.000222994 0.000014405 0.000047586 14 6 -0.000628454 -0.000438126 -0.001101568 15 1 0.000333867 -0.000088460 -0.000048546 16 6 0.000852672 0.000932776 -0.000281247 17 1 0.000081851 0.000685695 -0.000304465 18 6 0.001692473 0.002281695 -0.001041457 19 1 0.000121595 0.000075755 -0.000407086 20 6 0.001267173 0.000617893 -0.001132088 21 1 0.000439753 -0.001209790 0.000486622 22 6 -0.001660141 -0.000575994 0.002262124 23 1 -0.000576453 -0.000534638 -0.001011697 ------------------------------------------------------------------- Cartesian Forces: Max 0.009485129 RMS 0.002087052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011651135 RMS 0.000964067 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 28 29 31 33 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04433 0.00063 0.00305 0.00347 0.00643 Eigenvalues --- 0.00827 0.01075 0.01331 0.01534 0.01551 Eigenvalues --- 0.01587 0.01741 0.02099 0.02245 0.02630 Eigenvalues --- 0.02747 0.03365 0.03482 0.03554 0.04203 Eigenvalues --- 0.04761 0.05051 0.05456 0.06312 0.06410 Eigenvalues --- 0.07008 0.07439 0.08337 0.08597 0.09411 Eigenvalues --- 0.12382 0.13988 0.14236 0.14355 0.16871 Eigenvalues --- 0.17904 0.19126 0.20569 0.20793 0.22279 Eigenvalues --- 0.23221 0.24987 0.25676 0.29101 0.30506 Eigenvalues --- 0.30682 0.31483 0.32769 0.33711 0.39691 Eigenvalues --- 0.40148 0.40239 0.40416 0.40841 0.42861 Eigenvalues --- 0.43882 0.48376 0.52142 0.57322 0.66310 Eigenvalues --- 0.76186 0.83363 1.58294 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.44649 -0.39456 -0.28914 -0.25894 -0.24759 R27 D57 D69 D98 D38 1 -0.22969 0.13082 -0.12757 0.12216 0.11900 RFO step: Lambda0=6.642873755D-06 Lambda=-8.71645819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02255821 RMS(Int)= 0.00058214 Iteration 2 RMS(Cart)= 0.00042946 RMS(Int)= 0.00021296 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00021296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63922 0.00147 0.00000 -0.00305 -0.00317 2.63605 R2 2.23992 0.01165 0.00000 0.00861 0.00861 2.24853 R3 2.79342 0.00092 0.00000 0.00594 0.00594 2.79936 R4 2.63168 0.00049 0.00000 0.00535 0.00526 2.63694 R5 2.25274 -0.00181 0.00000 -0.00180 -0.00208 2.25066 R6 4.42449 0.00115 0.00000 0.14783 0.14771 4.57220 R7 2.80036 0.00061 0.00000 -0.00240 -0.00228 2.79808 R8 4.96317 0.00115 0.00000 0.09899 0.09945 5.06263 R9 2.04425 -0.00101 0.00000 -0.00390 -0.00389 2.04036 R10 2.04926 -0.00010 0.00000 0.00072 0.00072 2.04998 R11 2.87711 -0.00158 0.00000 -0.00637 -0.00652 2.87059 R12 2.04039 -0.00024 0.00000 -0.00106 -0.00106 2.03934 R13 2.05029 -0.00016 0.00000 -0.00041 -0.00041 2.04988 R14 2.87391 -0.00054 0.00000 -0.00217 -0.00217 2.87175 R15 5.50409 -0.00040 0.00000 0.09315 0.09264 5.59673 R16 2.02788 0.00010 0.00000 0.00016 0.00016 2.02804 R17 2.64419 -0.00048 0.00000 -0.00152 -0.00149 2.64270 R18 2.58533 0.00004 0.00000 0.00275 0.00273 2.58807 R19 2.02769 0.00007 0.00000 0.00024 0.00024 2.02793 R20 2.58908 -0.00076 0.00000 -0.00137 -0.00132 2.58777 R21 2.03062 -0.00033 0.00000 -0.00124 -0.00123 2.02939 R22 4.34599 -0.00089 0.00000 -0.07173 -0.07183 4.27417 R23 4.79191 0.00018 0.00000 -0.05337 -0.05326 4.73865 R24 5.05581 -0.00026 0.00000 -0.07341 -0.07338 4.98243 R25 2.03029 -0.00035 0.00000 -0.00034 -0.00059 2.02970 R26 4.21346 0.00092 0.00000 0.07135 0.07147 4.28493 R27 4.70573 0.00016 0.00000 0.03621 0.03619 4.74193 R28 4.91007 0.00050 0.00000 0.08260 0.08290 4.99297 R29 2.00579 0.00131 0.00000 0.00244 0.00240 2.00819 R30 2.59168 0.00042 0.00000 0.00135 0.00144 2.59312 R31 2.01254 -0.00111 0.00000 -0.00318 -0.00308 2.00946 A1 2.12985 0.00058 0.00000 0.00335 0.00333 2.13318 A2 1.85952 -0.00043 0.00000 0.00184 0.00186 1.86138 A3 2.29365 -0.00016 0.00000 -0.00520 -0.00521 2.28844 A4 2.13608 -0.00016 0.00000 -0.00299 -0.00324 2.13283 A5 1.41006 0.00048 0.00000 0.04559 0.04552 1.45559 A6 1.86114 0.00021 0.00000 0.00047 0.00040 1.86154 A7 2.28549 -0.00004 0.00000 0.00280 0.00308 2.28857 A8 1.92340 0.00000 0.00000 0.00013 0.00009 1.92348 A9 1.86123 -0.00027 0.00000 -0.00631 -0.00629 1.85494 A10 1.94167 -0.00005 0.00000 0.00315 0.00225 1.94392 A11 1.84999 0.00008 0.00000 -0.00049 0.00008 1.85007 A12 1.85592 0.00011 0.00000 -0.00082 -0.00082 1.85510 A13 1.94302 -0.00053 0.00000 0.00090 0.00090 1.94391 A14 1.84836 0.00016 0.00000 0.00170 0.00170 1.85006 A15 1.88623 0.00049 0.00000 -0.02885 -0.02915 1.85708 A16 2.18139 -0.00002 0.00000 -0.01476 -0.01594 2.16545 A17 0.90512 -0.00027 0.00000 -0.01798 -0.01756 0.88756 A18 1.35682 0.00026 0.00000 -0.01857 -0.01857 1.33825 A19 2.08283 0.00000 0.00000 0.00020 0.00010 2.08292 A20 2.09562 -0.00007 0.00000 0.00066 0.00056 2.09619 A21 2.07707 0.00014 0.00000 -0.00061 -0.00042 2.07665 A22 2.08465 -0.00021 0.00000 -0.00072 -0.00089 2.08376 A23 2.07502 -0.00011 0.00000 0.00112 0.00136 2.07638 A24 2.09373 0.00039 0.00000 0.00221 0.00207 2.09581 A25 2.08362 0.00098 0.00000 0.00161 0.00157 2.08519 A26 2.03099 -0.00026 0.00000 -0.00533 -0.00525 2.02574 A27 1.71853 -0.00117 0.00000 0.00575 0.00570 1.72422 A28 2.13948 -0.00098 0.00000 0.01182 0.01181 2.15129 A29 2.09676 -0.00054 0.00000 -0.00112 -0.00124 2.09552 A30 1.63430 0.00032 0.00000 0.01037 0.01037 1.64468 A31 1.49687 0.00023 0.00000 0.00356 0.00348 1.50035 A32 1.43272 0.00006 0.00000 -0.00405 -0.00403 1.42869 A33 2.09525 -0.00081 0.00000 -0.00559 -0.00537 2.08987 A34 2.02076 0.00023 0.00000 0.00356 0.00351 2.02427 A35 1.72251 0.00010 0.00000 -0.00372 -0.00394 1.71857 A36 2.15318 -0.00014 0.00000 -0.00751 -0.00775 2.14543 A37 2.09041 0.00057 0.00000 0.00472 0.00458 2.09499 A38 1.65623 0.00000 0.00000 -0.01262 -0.01273 1.64350 A39 1.50637 0.00032 0.00000 -0.00749 -0.00765 1.49872 A40 1.41757 0.00010 0.00000 0.01155 0.01164 1.42921 A41 1.66121 -0.00003 0.00000 0.01464 0.01464 1.67585 A42 1.52399 0.00004 0.00000 0.00478 0.00466 1.52865 A43 2.09876 -0.00038 0.00000 -0.00841 -0.00864 2.09011 A44 1.88854 0.00032 0.00000 -0.00319 -0.00328 1.88526 A45 1.86402 -0.00020 0.00000 0.01186 0.01177 1.87578 A46 1.31267 0.00013 0.00000 0.00513 0.00517 1.31784 A47 2.27251 -0.00029 0.00000 0.01833 0.01829 2.29081 A48 2.21301 0.00003 0.00000 -0.00239 -0.00264 2.21037 A49 1.66532 -0.00007 0.00000 0.01393 0.01394 1.67926 A50 1.51540 -0.00017 0.00000 0.01697 0.01717 1.53258 A51 1.88223 -0.00004 0.00000 0.00338 0.00318 1.88541 A52 2.09037 -0.00032 0.00000 0.00138 0.00187 2.09224 A53 0.82925 -0.00050 0.00000 -0.01759 -0.01752 0.81173 A54 0.93767 -0.00042 0.00000 -0.02090 -0.02081 0.91685 A55 1.72872 -0.00036 0.00000 0.00836 0.00818 1.73690 A56 2.23594 -0.00032 0.00000 -0.02931 -0.02948 2.20646 A57 1.88407 -0.00008 0.00000 -0.01156 -0.01152 1.87255 A58 2.30646 -0.00019 0.00000 -0.01984 -0.01978 2.28667 A59 1.32497 -0.00001 0.00000 -0.00989 -0.01005 1.31493 A60 2.20806 0.00046 0.00000 0.00256 0.00218 2.21024 D1 3.03703 0.00036 0.00000 0.00796 0.00801 3.04504 D2 -0.12188 0.00020 0.00000 0.00688 0.00683 -0.11505 D3 -1.85546 0.00032 0.00000 -0.00700 -0.00690 -1.86236 D4 -2.24084 0.00038 0.00000 -0.01028 -0.01017 -2.25102 D5 2.80060 0.00011 0.00000 -0.02147 -0.02125 2.77934 D6 0.05730 0.00016 0.00000 0.01064 0.01065 0.06795 D7 1.26656 0.00015 0.00000 -0.00810 -0.00810 1.25847 D8 0.88118 0.00021 0.00000 -0.01138 -0.01137 0.86981 D9 -0.36057 -0.00007 0.00000 -0.02256 -0.02245 -0.38302 D10 -3.10387 -0.00001 0.00000 0.00954 0.00945 -3.09442 D11 -3.03485 -0.00022 0.00000 -0.01147 -0.01150 -3.04635 D12 1.78165 -0.00114 0.00000 -0.02283 -0.02292 1.75872 D13 0.13648 -0.00042 0.00000 -0.02034 -0.02031 0.11617 D14 -1.80894 -0.00078 0.00000 0.04064 0.04059 -1.76835 D15 1.83667 0.00041 0.00000 0.02046 0.02054 1.85722 D16 2.23203 0.00024 0.00000 0.01290 0.01314 2.24517 D17 -0.09781 0.00053 0.00000 0.02682 0.02685 -0.07096 D18 -2.79818 0.00021 0.00000 0.01144 0.01150 -2.78668 D19 -1.27167 0.00019 0.00000 0.01069 0.01080 -1.26087 D20 -0.87632 0.00002 0.00000 0.00312 0.00340 -0.87292 D21 3.07703 0.00030 0.00000 0.01704 0.01711 3.09414 D22 0.37665 -0.00002 0.00000 0.00167 0.00177 0.37842 D23 -2.73031 0.00001 0.00000 -0.05156 -0.05122 -2.78153 D24 -2.31664 -0.00025 0.00000 -0.08412 -0.08365 -2.40029 D25 -2.71045 -0.00020 0.00000 -0.02774 -0.02794 -2.73839 D26 -0.72074 -0.00007 0.00000 -0.05413 -0.05356 -0.77430 D27 -0.30707 -0.00033 0.00000 -0.08669 -0.08599 -0.39306 D28 -0.70088 -0.00028 0.00000 -0.03030 -0.03028 -0.73117 D29 2.74421 0.00002 0.00000 0.02833 0.02848 2.77269 D30 -0.80902 0.00016 0.00000 0.03641 0.03662 -0.77239 D31 0.98411 0.00017 0.00000 0.04709 0.04732 1.03143 D32 0.87718 0.00038 0.00000 0.05002 0.05013 0.92731 D33 -1.52245 -0.00028 0.00000 0.02216 0.02220 -1.50025 D34 1.20750 -0.00014 0.00000 0.03023 0.03034 1.23785 D35 3.00063 -0.00013 0.00000 0.04091 0.04104 3.04167 D36 2.89370 0.00008 0.00000 0.04384 0.04385 2.93755 D37 -2.80484 -0.00010 0.00000 0.01962 0.01961 -2.78523 D38 0.73391 -0.00042 0.00000 0.03265 0.03264 0.76655 D39 -1.07596 -0.00019 0.00000 0.03558 0.03559 -1.04037 D40 -0.97178 0.00026 0.00000 0.03486 0.03487 -0.93691 D41 1.46836 -0.00007 0.00000 0.01918 0.01917 1.48753 D42 -1.27608 -0.00038 0.00000 0.03220 0.03220 -1.24388 D43 -3.08594 -0.00015 0.00000 0.03514 0.03515 -3.05080 D44 -2.98176 0.00030 0.00000 0.03442 0.03442 -2.94734 D45 -2.14015 0.00008 0.00000 -0.02731 -0.02768 -2.16784 D46 -1.60861 0.00009 0.00000 -0.02877 -0.02906 -1.63768 D47 2.29125 -0.00019 0.00000 -0.00574 -0.00591 2.28533 D48 -1.32239 -0.00048 0.00000 -0.03819 -0.03790 -1.36029 D49 0.59023 0.00003 0.00000 0.02120 0.02137 0.61161 D50 1.12177 0.00005 0.00000 0.01974 0.01999 1.14176 D51 -1.26155 -0.00024 0.00000 0.04277 0.04314 -1.21841 D52 1.40800 -0.00053 0.00000 0.01032 0.01115 1.41915 D53 0.00749 -0.00043 0.00000 -0.00743 -0.00747 0.00002 D54 -2.87436 -0.00080 0.00000 -0.01891 -0.01888 -2.89324 D55 2.89884 -0.00012 0.00000 -0.00624 -0.00633 2.89251 D56 0.01700 -0.00049 0.00000 -0.01772 -0.01774 -0.00074 D57 -2.78591 -0.00076 0.00000 0.00538 0.00538 -2.78052 D58 -0.05661 -0.00035 0.00000 -0.00907 -0.00905 -0.06566 D59 1.71995 0.00023 0.00000 -0.00769 -0.00769 1.71226 D60 1.31019 -0.00003 0.00000 -0.01143 -0.01142 1.29877 D61 0.60779 -0.00108 0.00000 0.00426 0.00431 0.61210 D62 -2.94610 -0.00067 0.00000 -0.01019 -0.01013 -2.95622 D63 -1.16954 -0.00009 0.00000 -0.00882 -0.00877 -1.17830 D64 -1.57929 -0.00035 0.00000 -0.01255 -0.01250 -1.59179 D65 -0.61271 0.00010 0.00000 0.00574 0.00574 -0.60698 D66 2.95690 0.00006 0.00000 -0.00225 -0.00236 2.95454 D67 1.18480 0.00004 0.00000 -0.00761 -0.00773 1.17707 D68 1.60085 -0.00014 0.00000 -0.01035 -0.01048 1.59038 D69 2.79000 -0.00018 0.00000 -0.00535 -0.00530 2.78470 D70 0.07643 -0.00022 0.00000 -0.01334 -0.01340 0.06303 D71 -1.69566 -0.00024 0.00000 -0.01870 -0.01877 -1.71444 D72 -1.27962 -0.00042 0.00000 -0.02144 -0.02152 -1.30113 D73 0.82923 -0.00057 0.00000 0.01272 0.01275 0.84198 D74 -1.10455 -0.00086 0.00000 0.00838 0.00825 -1.09630 D75 2.93115 0.00031 0.00000 0.01747 0.01758 2.94873 D76 0.99737 0.00002 0.00000 0.01313 0.01308 1.01045 D77 -0.83634 -0.00061 0.00000 -0.00219 -0.00161 -0.83795 D78 -0.40163 -0.00007 0.00000 -0.01162 -0.01154 -0.41316 D79 1.09658 -0.00070 0.00000 0.00418 0.00443 1.10101 D80 -2.95575 0.00021 0.00000 0.00721 0.00749 -2.94826 D81 -2.52104 0.00074 0.00000 -0.00222 -0.00243 -2.52347 D82 -1.02283 0.00011 0.00000 0.01358 0.01353 -1.00930 D83 0.02440 -0.00044 0.00000 -0.02253 -0.02256 0.00184 D84 -0.91629 -0.00093 0.00000 -0.05015 -0.05020 -0.96649 D85 -1.75645 -0.00031 0.00000 -0.03493 -0.03485 -1.79130 D86 -1.76098 -0.00006 0.00000 -0.04002 -0.03985 -1.80083 D87 2.68664 -0.00036 0.00000 -0.00618 -0.00595 2.68068 D88 1.79511 -0.00043 0.00000 -0.00266 -0.00271 1.79240 D89 0.85442 -0.00092 0.00000 -0.03027 -0.03035 0.82407 D90 0.01426 -0.00030 0.00000 -0.01506 -0.01501 -0.00074 D91 0.00974 -0.00004 0.00000 -0.02015 -0.02000 -0.01027 D92 -1.82584 -0.00035 0.00000 0.01369 0.01389 -1.81194 D93 1.81035 -0.00023 0.00000 -0.00923 -0.00939 1.80096 D94 0.86966 -0.00072 0.00000 -0.03684 -0.03702 0.83264 D95 0.02950 -0.00010 0.00000 -0.02163 -0.02168 0.00782 D96 0.02497 0.00016 0.00000 -0.02672 -0.02668 -0.00170 D97 -1.81060 -0.00015 0.00000 0.00712 0.00722 -1.80338 D98 -2.68552 -0.00027 0.00000 0.01405 0.01394 -2.67158 D99 2.65698 -0.00076 0.00000 -0.01357 -0.01370 2.64328 D100 1.81682 -0.00014 0.00000 0.00164 0.00164 1.81846 D101 1.81229 0.00012 0.00000 -0.00345 -0.00335 1.80894 D102 -0.02328 -0.00019 0.00000 0.03040 0.03054 0.00726 Item Value Threshold Converged? Maximum Force 0.011651 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.122566 0.001800 NO RMS Displacement 0.022596 0.001200 NO Predicted change in Energy=-4.963015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981047 -0.487011 2.722260 2 6 0 2.114729 1.729569 3.276022 3 8 0 1.641524 0.810478 2.338730 4 8 0 1.862247 2.891566 3.208974 5 8 0 1.600321 -1.444583 2.127366 6 6 0 4.730128 1.506045 2.009166 7 6 0 4.641792 -0.003076 1.634037 8 1 0 3.875474 2.059314 1.649660 9 1 0 5.597429 1.931825 1.515920 10 1 0 3.745374 -0.221344 1.074211 11 1 0 5.474223 -0.245178 0.982023 12 6 0 5.583353 -0.540382 3.882985 13 1 0 5.953733 -1.277411 4.569536 14 6 0 5.669583 0.814251 4.219471 15 1 0 6.104671 1.096911 5.158845 16 6 0 4.776565 -0.915488 2.841809 17 1 0 4.562025 -1.954387 2.674658 18 6 0 4.945268 1.724502 3.496953 19 1 0 4.860197 2.738490 3.840792 20 6 0 2.860035 -0.362754 3.908159 21 1 0 2.977089 -1.188531 4.566718 22 6 0 2.941162 0.966530 4.238932 23 1 0 3.139421 1.369655 5.202734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288613 0.000000 3 O 1.394937 1.395410 0.000000 4 O 3.415522 1.191000 2.266489 0.000000 5 O 1.189872 3.414567 2.265319 4.476681 0.000000 6 C 3.469614 2.914652 3.183065 3.403520 4.303007 7 C 2.915130 3.476236 3.187487 4.311061 3.401744 8 H 3.350089 2.419506 2.650461 2.679027 4.204975 9 H 4.514891 3.907437 4.193283 4.211783 5.267910 10 H 2.428887 3.363486 2.662678 4.218245 2.684530 11 H 3.910138 4.521974 4.200553 5.276821 4.213965 12 C 3.785068 4.189562 4.443823 5.106778 4.445709 13 H 4.451897 5.045102 5.284971 5.997645 4.994431 14 C 4.188105 3.790105 4.445500 4.453330 5.102757 15 H 5.044803 4.457008 5.287228 5.002094 5.994851 16 C 2.830689 3.777596 3.613936 4.808505 3.298317 17 H 2.969327 4.463454 4.035673 5.572930 3.054689 18 C 3.778564 2.839152 3.618238 3.309076 4.807030 19 H 4.465924 2.979007 4.041445 3.067626 5.573215 20 C 1.481357 2.309306 2.307456 3.474916 2.434843 21 H 2.210488 3.305279 3.277759 4.442245 2.812737 22 C 2.309740 1.480680 2.307418 2.435289 3.474195 23 H 3.307839 2.211731 3.280076 2.814688 4.443722 6 7 8 9 10 6 C 0.000000 7 C 1.557553 0.000000 8 H 1.079715 2.200213 0.000000 9 H 1.084801 2.161259 1.731839 0.000000 10 H 2.197215 1.079171 2.355731 2.874257 0.000000 11 H 2.162286 1.084747 2.883126 2.244898 1.731469 12 C 2.902938 2.496599 3.829230 3.422719 3.371819 13 H 3.974962 3.458652 4.896791 4.444178 4.267250 14 C 2.499320 2.899802 3.372379 2.926323 3.829843 15 H 3.460814 3.971683 4.267308 3.771642 4.897787 16 C 2.561108 1.519662 3.329058 3.246382 2.160924 17 H 3.527850 2.212887 4.199019 4.185377 2.496355 18 C 1.519051 2.558726 2.160798 2.095898 3.331027 19 H 2.211491 3.526139 2.496401 2.568900 4.202073 20 C 3.255123 2.911298 3.463863 4.298980 2.972387 21 H 4.107914 3.574515 4.456997 5.090204 3.704500 22 C 2.909180 3.258490 2.961662 3.924581 3.474660 23 H 3.570410 4.108176 3.693473 4.466591 4.465777 11 12 13 14 15 11 H 0.000000 12 C 2.917985 0.000000 13 H 3.763732 1.073194 0.000000 14 C 3.411982 1.398459 2.139704 0.000000 15 H 4.432213 2.140168 2.451015 1.073137 0.000000 16 C 2.096389 1.369547 2.121733 2.384834 3.343991 17 H 2.572647 2.121927 2.446570 3.358345 4.226270 18 C 3.237947 2.384507 3.343489 1.369388 2.121314 19 H 4.177542 3.357936 4.225440 2.121603 2.445559 20 C 3.925566 2.729220 3.293171 3.061995 3.771273 21 H 4.469410 2.771317 2.977972 3.373610 3.918627 22 C 4.300242 3.062459 3.770962 2.732737 3.297125 23 H 5.086589 3.370872 3.915131 2.770740 2.978091 16 17 18 19 20 16 C 0.000000 17 H 1.073907 0.000000 18 C 2.725293 3.789098 0.000000 19 H 3.788999 4.844777 1.074073 0.000000 20 C 2.261791 2.636586 2.978913 3.690921 0.000000 21 H 2.507583 2.584269 3.674764 4.415264 1.062689 22 C 2.977020 3.688618 2.267486 2.642168 1.372221 23 H 3.670979 4.411828 2.509321 2.586438 2.180648 21 22 23 21 H 0.000000 22 C 2.180143 0.000000 23 H 2.641058 1.063359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433449 1.146973 -0.204938 2 6 0 -1.440890 -1.141627 -0.206513 3 8 0 -1.965397 0.004267 0.392642 4 8 0 -1.820629 -2.235045 0.074052 5 8 0 -1.806197 2.241613 0.075452 6 6 0 0.935590 -0.780235 1.441799 7 6 0 0.943598 0.777298 1.441565 8 1 0 -0.019935 -1.176289 1.751469 9 1 0 1.659413 -1.126785 2.171714 10 1 0 -0.005925 1.179385 1.759908 11 1 0 1.676316 1.118041 2.165234 12 6 0 2.297636 0.695569 -0.654361 13 1 0 2.851987 1.220365 -1.408701 14 6 0 2.297209 -0.702889 -0.652626 15 1 0 2.850965 -1.230647 -1.405253 16 6 0 1.372087 1.360412 0.105246 17 1 0 1.242056 2.420096 -0.010676 18 6 0 1.371792 -1.364878 0.109344 19 1 0 1.240105 -2.424677 -0.005188 20 6 0 -0.386861 0.685582 -1.146314 21 1 0 -0.076319 1.318724 -1.941301 22 6 0 -0.390605 -0.686633 -1.145820 23 1 0 -0.077531 -1.322332 -1.938666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021149 0.9016930 0.6874198 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4604825261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603581849 A.U. after 13 cycles Convg = 0.8730D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539657 0.001659009 0.001043771 2 6 0.000412427 0.000048308 -0.000300615 3 8 -0.000275855 0.000296439 -0.000127626 4 8 -0.000272203 0.000376489 0.000139271 5 8 -0.000806978 -0.002095042 -0.001141691 6 6 0.000010388 0.000595227 0.000449260 7 6 -0.000867619 -0.000714166 -0.000115886 8 1 0.000537750 -0.000399934 0.000061825 9 1 -0.000082143 0.000228917 0.000093785 10 1 0.000130310 -0.000107790 -0.000021733 11 1 -0.000053984 -0.000169914 0.000082490 12 6 -0.000348053 -0.000212459 0.000196906 13 1 -0.000036830 -0.000005818 0.000006064 14 6 -0.000324620 0.000216819 -0.000394478 15 1 0.000021230 -0.000034137 -0.000011685 16 6 0.001188159 0.000149322 -0.000372131 17 1 -0.000024384 0.000005108 -0.000149944 18 6 0.000658778 0.000540484 -0.000012664 19 1 0.000007923 -0.000032742 -0.000064092 20 6 -0.000348175 0.000573434 0.000037877 21 1 0.000269478 -0.000389380 0.000245064 22 6 -0.000209023 -0.000530733 0.000478523 23 1 -0.000126234 0.000002561 -0.000122294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095042 RMS 0.000507060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002515040 RMS 0.000282198 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04350 0.00052 0.00267 0.00422 0.00624 Eigenvalues --- 0.00775 0.01040 0.01256 0.01527 0.01554 Eigenvalues --- 0.01595 0.01729 0.02092 0.02281 0.02597 Eigenvalues --- 0.02746 0.03349 0.03488 0.03564 0.04206 Eigenvalues --- 0.04737 0.05031 0.05464 0.06318 0.06405 Eigenvalues --- 0.07068 0.07411 0.08368 0.08602 0.09422 Eigenvalues --- 0.12469 0.14049 0.14275 0.14379 0.16889 Eigenvalues --- 0.17951 0.19163 0.20563 0.20822 0.22312 Eigenvalues --- 0.23330 0.24960 0.25807 0.29120 0.30445 Eigenvalues --- 0.30702 0.31513 0.32765 0.33634 0.39691 Eigenvalues --- 0.40150 0.40239 0.40418 0.40843 0.42880 Eigenvalues --- 0.43979 0.48435 0.52097 0.57370 0.66756 Eigenvalues --- 0.76837 0.83528 1.58736 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.44471 -0.39011 -0.28660 -0.25431 -0.23820 R27 D57 D98 D69 D99 1 -0.21658 0.13377 0.13028 -0.12626 0.12328 RFO step: Lambda0=9.467908438D-06 Lambda=-3.42082509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324820 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63605 0.00062 0.00000 0.00096 0.00096 2.63701 R2 2.24853 0.00252 0.00000 0.00374 0.00374 2.25228 R3 2.79936 0.00028 0.00000 0.00042 0.00042 2.79978 R4 2.63694 0.00035 0.00000 0.00051 0.00051 2.63745 R5 2.25066 0.00036 0.00000 0.00069 0.00070 2.25136 R6 4.57220 0.00014 0.00000 0.00749 0.00750 4.57971 R7 2.79808 0.00020 0.00000 0.00215 0.00215 2.80023 R8 5.06263 0.00007 0.00000 0.02340 0.02339 5.08602 R9 2.04036 -0.00043 0.00000 -0.00146 -0.00146 2.03891 R10 2.04998 -0.00002 0.00000 -0.00007 -0.00007 2.04990 R11 2.87059 -0.00067 0.00000 -0.00002 -0.00001 2.87058 R12 2.03934 -0.00008 0.00000 -0.00029 -0.00029 2.03905 R13 2.04988 -0.00005 0.00000 0.00008 0.00008 2.04995 R14 2.87175 -0.00048 0.00000 -0.00218 -0.00218 2.86956 R15 5.59673 0.00008 0.00000 0.00300 0.00298 5.59971 R16 2.02804 0.00000 0.00000 -0.00009 -0.00009 2.02796 R17 2.64270 0.00058 0.00000 -0.00146 -0.00146 2.64125 R18 2.58807 0.00019 0.00000 0.00055 0.00056 2.58863 R19 2.02793 -0.00001 0.00000 0.00003 0.00003 2.02797 R20 2.58777 -0.00026 0.00000 0.00133 0.00133 2.58910 R21 2.02939 -0.00024 0.00000 0.00035 0.00035 2.02974 R22 4.27417 0.00003 0.00000 -0.00085 -0.00085 4.27332 R23 4.73865 0.00010 0.00000 -0.00316 -0.00316 4.73549 R24 4.98243 0.00034 0.00000 0.00100 0.00100 4.98342 R25 2.02970 -0.00018 0.00000 -0.00039 -0.00039 2.02932 R26 4.28493 0.00019 0.00000 -0.01192 -0.01193 4.27300 R27 4.74193 0.00001 0.00000 0.00106 0.00106 4.74298 R28 4.99297 0.00018 0.00000 -0.00863 -0.00864 4.98434 R29 2.00819 0.00043 0.00000 0.00169 0.00169 2.00988 R30 2.59312 0.00015 0.00000 0.00160 0.00160 2.59472 R31 2.00946 -0.00012 0.00000 -0.00035 -0.00034 2.00912 A1 2.13318 0.00022 0.00000 0.00021 0.00021 2.13339 A2 1.86138 -0.00018 0.00000 0.00042 0.00042 1.86180 A3 2.28844 -0.00004 0.00000 -0.00062 -0.00062 2.28782 A4 2.13283 0.00009 0.00000 0.00041 0.00042 2.13325 A5 1.45559 0.00037 0.00000 -0.00438 -0.00437 1.45122 A6 1.86154 -0.00006 0.00000 -0.00017 -0.00018 1.86137 A7 2.28857 -0.00003 0.00000 -0.00016 -0.00017 2.28840 A8 1.92348 0.00002 0.00000 -0.00017 -0.00017 1.92331 A9 1.85494 -0.00001 0.00000 -0.00029 -0.00028 1.85466 A10 1.94392 0.00014 0.00000 0.00101 0.00101 1.94493 A11 1.85007 -0.00010 0.00000 -0.00060 -0.00061 1.84946 A12 1.85510 0.00004 0.00000 -0.00053 -0.00053 1.85458 A13 1.94391 -0.00005 0.00000 0.00032 0.00032 1.94424 A14 1.85006 -0.00030 0.00000 -0.00032 -0.00032 1.84974 A15 1.85708 0.00002 0.00000 -0.00230 -0.00232 1.85476 A16 2.16545 0.00005 0.00000 -0.00605 -0.00606 2.15939 A17 0.88756 0.00009 0.00000 -0.00145 -0.00145 0.88612 A18 1.33825 -0.00001 0.00000 -0.00289 -0.00289 1.33536 A19 2.08292 -0.00022 0.00000 0.00064 0.00064 2.08356 A20 2.09619 -0.00024 0.00000 0.00003 0.00003 2.09622 A21 2.07665 0.00045 0.00000 -0.00018 -0.00018 2.07647 A22 2.08376 -0.00023 0.00000 -0.00043 -0.00043 2.08333 A23 2.07638 0.00031 0.00000 0.00064 0.00064 2.07702 A24 2.09581 -0.00010 0.00000 -0.00025 -0.00024 2.09556 A25 2.08519 0.00075 0.00000 0.00244 0.00244 2.08763 A26 2.02574 -0.00056 0.00000 -0.00170 -0.00170 2.02403 A27 1.72422 -0.00011 0.00000 -0.00238 -0.00238 1.72184 A28 2.15129 -0.00011 0.00000 -0.00213 -0.00213 2.14916 A29 2.09552 -0.00007 0.00000 0.00037 0.00037 2.09589 A30 1.64468 -0.00040 0.00000 -0.00115 -0.00115 1.64353 A31 1.50035 -0.00029 0.00000 -0.00027 -0.00027 1.50009 A32 1.42869 0.00006 0.00000 -0.00031 -0.00032 1.42837 A33 2.08987 -0.00009 0.00000 -0.00219 -0.00218 2.08769 A34 2.02427 -0.00011 0.00000 0.00011 0.00011 2.02438 A35 1.71857 0.00012 0.00000 0.00315 0.00315 1.72172 A36 2.14543 0.00007 0.00000 0.00332 0.00331 2.14874 A37 2.09499 0.00025 0.00000 0.00056 0.00055 2.09554 A38 1.64350 -0.00028 0.00000 -0.00081 -0.00081 1.64270 A39 1.49872 -0.00012 0.00000 -0.00141 -0.00141 1.49731 A40 1.42921 0.00004 0.00000 0.00230 0.00230 1.43151 A41 1.67585 -0.00018 0.00000 0.00594 0.00595 1.68180 A42 1.52865 -0.00001 0.00000 0.00643 0.00643 1.53508 A43 2.09011 -0.00001 0.00000 -0.00005 -0.00005 2.09006 A44 1.88526 0.00011 0.00000 -0.00027 -0.00028 1.88499 A45 1.87578 0.00029 0.00000 -0.00073 -0.00074 1.87505 A46 1.31784 -0.00012 0.00000 -0.00230 -0.00230 1.31553 A47 2.29081 0.00019 0.00000 -0.00083 -0.00085 2.28996 A48 2.21037 -0.00013 0.00000 -0.00096 -0.00096 2.20942 A49 1.67926 -0.00011 0.00000 -0.00074 -0.00075 1.67850 A50 1.53258 -0.00007 0.00000 -0.00277 -0.00278 1.52979 A51 1.88541 0.00009 0.00000 -0.00027 -0.00027 1.88514 A52 2.09224 -0.00006 0.00000 -0.00328 -0.00329 2.08895 A53 0.81173 -0.00019 0.00000 -0.00011 -0.00011 0.81162 A54 0.91685 -0.00020 0.00000 0.00076 0.00077 0.91762 A55 1.73690 0.00031 0.00000 -0.00386 -0.00386 1.73304 A56 2.20646 -0.00026 0.00000 0.00774 0.00774 2.21420 A57 1.87255 0.00021 0.00000 0.00140 0.00140 1.87395 A58 2.28667 0.00015 0.00000 0.00203 0.00202 2.28870 A59 1.31493 -0.00005 0.00000 0.00671 0.00671 1.32164 A60 2.21024 -0.00006 0.00000 -0.00027 -0.00029 2.20994 D1 3.04504 -0.00013 0.00000 -0.00468 -0.00468 3.04035 D2 -0.11505 -0.00009 0.00000 -0.00383 -0.00383 -0.11888 D3 -1.86236 -0.00016 0.00000 0.00160 0.00160 -1.86075 D4 -2.25102 -0.00012 0.00000 0.00141 0.00141 -2.24960 D5 2.77934 0.00002 0.00000 0.00015 0.00016 2.77950 D6 0.06795 0.00011 0.00000 0.00305 0.00305 0.07100 D7 1.25847 -0.00012 0.00000 0.00257 0.00257 1.26104 D8 0.86981 -0.00008 0.00000 0.00239 0.00238 0.87219 D9 -0.38302 0.00006 0.00000 0.00113 0.00113 -0.38189 D10 -3.09442 0.00015 0.00000 0.00402 0.00402 -3.09039 D11 -3.04635 0.00019 0.00000 0.00637 0.00637 -3.03998 D12 1.75872 0.00009 0.00000 -0.00037 -0.00038 1.75834 D13 0.11617 0.00004 0.00000 0.00308 0.00307 0.11924 D14 -1.76835 0.00003 0.00000 -0.00786 -0.00786 -1.77621 D15 1.85722 0.00023 0.00000 0.00006 0.00006 1.85728 D16 2.24517 0.00018 0.00000 -0.00010 -0.00010 2.24507 D17 -0.07096 0.00003 0.00000 -0.00109 -0.00109 -0.07205 D18 -2.78668 0.00008 0.00000 0.00683 0.00682 -2.77986 D19 -1.26087 0.00006 0.00000 -0.00365 -0.00365 -1.26452 D20 -0.87292 0.00001 0.00000 -0.00381 -0.00381 -0.87672 D21 3.09414 -0.00014 0.00000 -0.00481 -0.00480 3.08934 D22 0.37842 -0.00008 0.00000 0.00312 0.00311 0.38153 D23 -2.78153 0.00002 0.00000 0.00678 0.00679 -2.77474 D24 -2.40029 0.00010 0.00000 0.00659 0.00657 -2.39372 D25 -2.73839 0.00003 0.00000 0.00267 0.00268 -2.73572 D26 -0.77430 -0.00003 0.00000 0.00642 0.00642 -0.76788 D27 -0.39306 0.00005 0.00000 0.00622 0.00620 -0.38686 D28 -0.73117 -0.00003 0.00000 0.00230 0.00231 -0.72886 D29 2.77269 -0.00026 0.00000 0.00130 0.00128 2.77398 D30 -0.77239 -0.00008 0.00000 -0.00248 -0.00249 -0.77489 D31 1.03143 0.00002 0.00000 0.00089 0.00088 1.03231 D32 0.92731 -0.00007 0.00000 0.00255 0.00255 0.92986 D33 -1.50025 -0.00026 0.00000 0.00112 0.00112 -1.49914 D34 1.23785 -0.00008 0.00000 -0.00266 -0.00266 1.23519 D35 3.04167 0.00002 0.00000 0.00071 0.00071 3.04238 D36 2.93755 -0.00007 0.00000 0.00238 0.00238 2.93993 D37 -2.78523 0.00004 0.00000 0.00368 0.00368 -2.78154 D38 0.76655 -0.00023 0.00000 0.00082 0.00082 0.76737 D39 -1.04037 -0.00030 0.00000 0.00152 0.00152 -1.03885 D40 -0.93691 0.00017 0.00000 0.00371 0.00371 -0.93320 D41 1.48753 0.00018 0.00000 0.00433 0.00433 1.49186 D42 -1.24388 -0.00008 0.00000 0.00146 0.00146 -1.24242 D43 -3.05080 -0.00016 0.00000 0.00216 0.00216 -3.04863 D44 -2.94734 0.00031 0.00000 0.00435 0.00435 -2.94299 D45 -2.16784 -0.00004 0.00000 0.00616 0.00615 -2.16169 D46 -1.63768 -0.00003 0.00000 0.00652 0.00651 -1.63116 D47 2.28533 -0.00005 0.00000 0.00060 0.00059 2.28593 D48 -1.36029 -0.00003 0.00000 0.00601 0.00601 -1.35428 D49 0.61161 -0.00009 0.00000 -0.00006 -0.00006 0.61154 D50 1.14176 -0.00007 0.00000 0.00030 0.00030 1.14206 D51 -1.21841 -0.00009 0.00000 -0.00562 -0.00562 -1.22403 D52 1.41915 -0.00007 0.00000 -0.00021 -0.00020 1.41895 D53 0.00002 -0.00003 0.00000 0.00057 0.00056 0.00058 D54 -2.89324 0.00008 0.00000 0.00075 0.00075 -2.89248 D55 2.89251 -0.00014 0.00000 0.00276 0.00275 2.89527 D56 -0.00074 -0.00003 0.00000 0.00294 0.00294 0.00220 D57 -2.78052 -0.00011 0.00000 -0.00073 -0.00073 -2.78125 D58 -0.06566 0.00006 0.00000 0.00179 0.00179 -0.06387 D59 1.71226 0.00010 0.00000 0.00225 0.00225 1.71450 D60 1.29877 -0.00003 0.00000 0.00119 0.00119 1.29996 D61 0.61210 -0.00001 0.00000 -0.00303 -0.00302 0.60908 D62 -2.95622 0.00017 0.00000 -0.00051 -0.00050 -2.95672 D63 -1.17830 0.00021 0.00000 -0.00005 -0.00005 -1.17835 D64 -1.59179 0.00007 0.00000 -0.00111 -0.00110 -1.59289 D65 -0.60698 -0.00014 0.00000 -0.00251 -0.00251 -0.60949 D66 2.95454 -0.00025 0.00000 0.00156 0.00155 2.95609 D67 1.17707 -0.00020 0.00000 0.00025 0.00025 1.17732 D68 1.59038 -0.00017 0.00000 -0.00017 -0.00018 1.59020 D69 2.78470 -0.00001 0.00000 -0.00230 -0.00230 2.78240 D70 0.06303 -0.00012 0.00000 0.00177 0.00177 0.06480 D71 -1.71444 -0.00007 0.00000 0.00046 0.00047 -1.71397 D72 -1.30113 -0.00004 0.00000 0.00004 0.00004 -1.30109 D73 0.84198 -0.00089 0.00000 -0.00452 -0.00452 0.83746 D74 -1.09630 -0.00100 0.00000 -0.00630 -0.00630 -1.10260 D75 2.94873 -0.00022 0.00000 -0.00269 -0.00269 2.94604 D76 1.01045 -0.00034 0.00000 -0.00447 -0.00447 1.00598 D77 -0.83795 0.00011 0.00000 -0.00621 -0.00621 -0.84417 D78 -0.41316 0.00004 0.00000 0.00044 0.00045 -0.41272 D79 1.10101 0.00021 0.00000 -0.00645 -0.00645 1.09455 D80 -2.94826 0.00024 0.00000 -0.00434 -0.00435 -2.95260 D81 -2.52347 0.00017 0.00000 0.00231 0.00232 -2.52116 D82 -1.00930 0.00035 0.00000 -0.00458 -0.00459 -1.01389 D83 0.00184 -0.00009 0.00000 -0.00118 -0.00119 0.00065 D84 -0.96649 -0.00021 0.00000 -0.00204 -0.00205 -0.96854 D85 -1.79130 -0.00008 0.00000 -0.00081 -0.00080 -1.79210 D86 -1.80083 -0.00015 0.00000 0.00195 0.00196 -1.79886 D87 2.68068 -0.00014 0.00000 -0.01074 -0.01074 2.66994 D88 1.79240 -0.00013 0.00000 0.00509 0.00509 1.79748 D89 0.82407 -0.00025 0.00000 0.00423 0.00422 0.82830 D90 -0.00074 -0.00012 0.00000 0.00547 0.00547 0.00473 D91 -0.01027 -0.00020 0.00000 0.00823 0.00824 -0.00203 D92 -1.81194 -0.00019 0.00000 -0.00447 -0.00447 -1.81641 D93 1.80096 0.00011 0.00000 0.00732 0.00732 1.80828 D94 0.83264 -0.00001 0.00000 0.00647 0.00645 0.83909 D95 0.00782 0.00012 0.00000 0.00770 0.00770 0.01553 D96 -0.00170 0.00005 0.00000 0.01046 0.01047 0.00877 D97 -1.80338 0.00005 0.00000 -0.00223 -0.00224 -1.80562 D98 -2.67158 -0.00003 0.00000 0.00166 0.00166 -2.66993 D99 2.64328 -0.00015 0.00000 0.00080 0.00080 2.64407 D100 1.81846 -0.00002 0.00000 0.00204 0.00204 1.82051 D101 1.80894 -0.00010 0.00000 0.00480 0.00481 1.81375 D102 0.00726 -0.00009 0.00000 -0.00790 -0.00790 -0.00064 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.017015 0.001800 NO RMS Displacement 0.003250 0.001200 NO Predicted change in Energy=-1.241618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978671 -0.483511 2.720840 2 6 0 2.116307 1.732282 3.278843 3 8 0 1.641511 0.815767 2.339434 4 8 0 1.861013 2.894384 3.217978 5 8 0 1.592027 -1.441225 2.126025 6 6 0 4.730954 1.504245 2.008362 7 6 0 4.642566 -0.006219 1.633673 8 1 0 3.876987 2.054555 1.645017 9 1 0 5.598906 1.931458 1.517593 10 1 0 3.745888 -0.226451 1.075328 11 1 0 5.474198 -0.248788 0.980743 12 6 0 5.584069 -0.538589 3.884935 13 1 0 5.955107 -1.274662 4.572085 14 6 0 5.667687 0.815824 4.219758 15 1 0 6.102253 1.099886 5.158971 16 6 0 4.780362 -0.915833 2.841763 17 1 0 4.567534 -1.955270 2.674581 18 6 0 4.941493 1.725017 3.496458 19 1 0 4.855818 2.739366 3.838435 20 6 0 2.862070 -0.363454 3.904167 21 1 0 2.978873 -1.191177 4.561769 22 6 0 2.945119 0.965668 4.238612 23 1 0 3.137976 1.365718 5.204592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289115 0.000000 3 O 1.395446 1.395679 0.000000 4 O 3.416308 1.191369 2.267304 0.000000 5 O 1.191853 3.416870 2.267599 4.479086 0.000000 6 C 3.468986 2.915905 3.182494 3.410603 4.306100 7 C 2.916519 3.480080 3.190626 4.319787 3.406970 8 H 3.347055 2.423477 2.648426 2.691407 4.203913 9 H 4.515085 3.907707 4.192990 4.217865 5.272596 10 H 2.428342 3.368627 2.666943 4.228866 2.686774 11 H 3.911744 4.525630 4.203428 5.285816 4.219577 12 C 3.789070 4.189221 4.445967 5.107962 4.454764 13 H 4.457026 5.044856 5.287886 5.998012 5.004740 14 C 4.188540 3.786491 4.443615 4.451375 5.107739 15 H 5.045351 4.452254 5.284764 4.997579 5.999846 16 C 2.837429 3.781632 3.619829 4.814757 3.309653 17 H 2.978327 4.468969 4.043833 5.580294 3.069007 18 C 3.775910 2.833563 3.613214 3.306709 4.808544 19 H 4.462503 2.971915 4.034725 3.062328 5.573331 20 C 1.481578 2.310693 2.308401 3.476561 2.436471 21 H 2.211384 3.307043 3.279503 4.443781 2.814022 22 C 2.310363 1.481817 2.308407 2.436580 3.476639 23 H 3.306458 2.210585 3.278869 2.813199 4.443699 6 7 8 9 10 6 C 0.000000 7 C 1.558752 0.000000 8 H 1.078943 2.198415 0.000000 9 H 1.084762 2.163944 1.731010 0.000000 10 H 2.199140 1.079020 2.354723 2.878516 0.000000 11 H 2.163686 1.084789 2.880578 2.248829 1.731041 12 C 2.902155 2.497604 3.828283 3.421354 3.371977 13 H 3.974110 3.459187 4.895916 4.442523 4.266931 14 C 2.498332 2.900769 3.371995 2.924221 3.829763 15 H 3.459813 3.972642 4.267443 3.768886 4.897731 16 C 2.560034 1.518508 3.327384 3.245075 2.160018 17 H 3.526869 2.210864 4.197089 4.184377 2.494299 18 C 1.519044 2.560567 2.160925 2.095404 3.331602 19 H 2.211398 3.527703 2.497630 2.567334 4.202711 20 C 3.251938 2.907392 3.461297 4.295653 2.966856 21 H 4.105481 3.570119 4.455202 5.087479 3.697875 22 C 2.907454 3.257546 2.963239 3.921644 3.474010 23 H 3.573885 4.110653 3.700163 4.468804 4.467145 11 12 13 14 15 11 H 0.000000 12 C 2.920682 0.000000 13 H 3.765823 1.073149 0.000000 14 C 3.414975 1.397688 2.139364 0.000000 15 H 4.435196 2.139225 2.450422 1.073154 0.000000 16 C 2.095173 1.369841 2.121980 2.384292 3.343646 17 H 2.569671 2.122566 2.447265 3.358105 4.226291 18 C 3.241682 2.384896 3.344019 1.370092 2.121816 19 H 4.180653 3.358199 4.226003 2.122393 2.446489 20 C 3.922087 2.727695 3.292915 3.059703 3.770236 21 H 4.465254 2.769661 2.977422 3.372647 3.919327 22 C 4.299402 3.058094 3.767003 2.726754 3.291287 23 H 5.089741 3.369162 3.912531 2.769788 2.976523 16 17 18 19 20 16 C 0.000000 17 H 1.074093 0.000000 18 C 2.725560 3.789438 0.000000 19 H 3.789397 4.845335 1.073868 0.000000 20 C 2.261342 2.637114 2.975220 3.688745 0.000000 21 H 2.505913 2.582472 3.673003 4.415348 1.063583 22 C 2.976466 3.689215 2.261175 2.637597 1.373068 23 H 3.672311 4.412885 2.509879 2.589261 2.181116 21 22 23 21 H 0.000000 22 C 2.181181 0.000000 23 H 2.641259 1.063180 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434266 1.146800 -0.205583 2 6 0 -1.440575 -1.142307 -0.204170 3 8 0 -1.965255 0.004213 0.394264 4 8 0 -1.823630 -2.235776 0.073235 5 8 0 -1.810987 2.243292 0.070643 6 6 0 0.936260 -0.774618 1.444455 7 6 0 0.946835 0.784089 1.439069 8 1 0 -0.019403 -1.164558 1.758740 9 1 0 1.660738 -1.122250 2.173145 10 1 0 -0.001741 1.190096 1.754734 11 1 0 1.679481 1.126474 2.162097 12 6 0 2.299709 0.688997 -0.658243 13 1 0 2.855209 1.209686 -1.414517 14 6 0 2.294311 -0.708664 -0.651496 15 1 0 2.846262 -1.240690 -1.402468 16 6 0 1.378408 1.359780 0.101836 17 1 0 1.251695 2.419753 -0.016811 18 6 0 1.366319 -1.365731 0.112865 19 1 0 1.232011 -2.425501 0.003137 20 6 0 -0.384429 0.685546 -1.143751 21 1 0 -0.073428 1.318087 -1.940230 22 6 0 -0.387778 -0.687518 -1.142556 23 1 0 -0.080615 -1.323160 -1.937516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017822 0.9010790 0.6867469 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2677049959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603588474 A.U. after 12 cycles Convg = 0.7036D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255062 -0.000976293 -0.000468601 2 6 -0.000054985 0.000168678 0.000109679 3 8 -0.000085179 0.000002779 0.000026920 4 8 0.000134310 -0.000474357 0.000002706 5 8 0.000426143 0.001085246 0.000575345 6 6 -0.000065768 0.000057514 0.000090045 7 6 0.000019882 0.000072540 -0.000022167 8 1 0.000059003 0.000075574 0.000018213 9 1 -0.000004396 -0.000052251 -0.000040571 10 1 -0.000013542 0.000005388 0.000018378 11 1 0.000003777 0.000006124 -0.000002902 12 6 0.000094530 0.000068058 -0.000098934 13 1 -0.000013320 0.000002849 -0.000006080 14 6 -0.000053006 0.000088990 0.000060828 15 1 0.000008078 0.000008810 -0.000003258 16 6 -0.000057279 -0.000306217 0.000019001 17 1 0.000094586 0.000062066 0.000039541 18 6 0.000068111 -0.000206017 0.000002856 19 1 0.000013985 0.000080215 0.000010260 20 6 -0.000126747 -0.000092319 0.000123966 21 1 -0.000066867 0.000168706 -0.000152558 22 6 -0.000304416 0.000136302 -0.000395325 23 1 0.000178162 0.000017616 0.000092656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085246 RMS 0.000236742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001297428 RMS 0.000104704 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04284 -0.00111 0.00221 0.00429 0.00637 Eigenvalues --- 0.00927 0.01109 0.01243 0.01485 0.01540 Eigenvalues --- 0.01604 0.01708 0.02089 0.02287 0.02588 Eigenvalues --- 0.02746 0.03346 0.03505 0.03573 0.04200 Eigenvalues --- 0.04727 0.05043 0.05461 0.06321 0.06394 Eigenvalues --- 0.07064 0.07380 0.08387 0.08619 0.09442 Eigenvalues --- 0.12518 0.14066 0.14282 0.14388 0.16896 Eigenvalues --- 0.17963 0.19171 0.20566 0.20821 0.22317 Eigenvalues --- 0.23355 0.24969 0.25805 0.29135 0.30505 Eigenvalues --- 0.30716 0.31512 0.32773 0.33636 0.39692 Eigenvalues --- 0.40151 0.40239 0.40420 0.40843 0.42877 Eigenvalues --- 0.44023 0.48490 0.52091 0.57405 0.67588 Eigenvalues --- 0.77363 0.83740 1.58993 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43947 -0.39272 -0.28139 -0.25591 -0.23086 R27 D57 D98 D69 D99 1 -0.21630 0.13369 0.13255 -0.12701 0.12261 RFO step: Lambda0=5.081002085D-08 Lambda=-1.10910326D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.03454602 RMS(Int)= 0.00094945 Iteration 2 RMS(Cart)= 0.00083578 RMS(Int)= 0.00045799 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00045799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 -0.00005 0.00000 0.00552 0.00594 2.64295 R2 2.25228 -0.00130 0.00000 -0.01416 -0.01416 2.23812 R3 2.79978 -0.00014 0.00000 -0.00250 -0.00238 2.79740 R4 2.63745 -0.00007 0.00000 -0.00371 -0.00358 2.63388 R5 2.25136 -0.00039 0.00000 -0.00084 -0.00017 2.25119 R6 4.57971 0.00006 0.00000 0.10205 0.10267 4.68238 R7 2.80023 -0.00020 0.00000 -0.00368 -0.00398 2.79625 R8 5.08602 -0.00010 0.00000 0.21265 0.21256 5.29859 R9 2.03891 -0.00003 0.00000 -0.00185 -0.00123 2.03768 R10 2.04990 -0.00001 0.00000 -0.00010 -0.00010 2.04981 R11 2.87058 -0.00001 0.00000 -0.00056 0.00027 2.87085 R12 2.03905 0.00000 0.00000 0.00007 0.00007 2.03913 R13 2.04995 0.00000 0.00000 0.00025 0.00025 2.05020 R14 2.86956 0.00005 0.00000 -0.00142 -0.00142 2.86815 R15 5.59971 -0.00006 0.00000 0.06281 0.06194 5.66165 R16 2.02796 -0.00001 0.00000 -0.00010 -0.00010 2.02785 R17 2.64125 0.00001 0.00000 -0.00044 -0.00023 2.64102 R18 2.58863 0.00002 0.00000 0.00116 0.00111 2.58974 R19 2.02797 0.00000 0.00000 0.00003 0.00003 2.02800 R20 2.58910 -0.00008 0.00000 0.00234 0.00261 2.59170 R21 2.02974 -0.00010 0.00000 -0.00097 -0.00059 2.02915 R22 4.27332 0.00007 0.00000 0.03087 0.03048 4.30380 R23 4.73549 -0.00003 0.00000 -0.01931 -0.01930 4.71618 R24 4.98342 0.00003 0.00000 0.03910 0.03915 5.02257 R25 2.02932 0.00005 0.00000 0.00204 0.00265 2.03197 R26 4.27300 0.00002 0.00000 -0.03224 -0.03323 4.23977 R27 4.74298 0.00001 0.00000 0.00484 0.00498 4.74796 R28 4.98434 0.00003 0.00000 -0.03334 -0.03373 4.95061 R29 2.00988 -0.00019 0.00000 -0.00267 -0.00228 2.00760 R30 2.59472 -0.00004 0.00000 0.00039 -0.00015 2.59457 R31 2.00912 0.00011 0.00000 0.00157 0.00194 2.01106 A1 2.13339 -0.00009 0.00000 -0.00411 -0.00406 2.12933 A2 1.86180 0.00003 0.00000 -0.00020 -0.00036 1.86144 A3 2.28782 0.00006 0.00000 0.00448 0.00454 2.29236 A4 2.13325 0.00001 0.00000 0.00473 0.00571 2.13896 A5 1.45122 0.00000 0.00000 -0.06170 -0.06106 1.39016 A6 1.86137 0.00004 0.00000 0.00012 -0.00031 1.86106 A7 2.28840 -0.00005 0.00000 -0.00481 -0.00536 2.28304 A8 1.92331 -0.00005 0.00000 -0.00194 -0.00193 1.92138 A9 1.85466 0.00000 0.00000 -0.00065 -0.00008 1.85458 A10 1.94493 0.00000 0.00000 0.00669 0.00688 1.95182 A11 1.84946 0.00001 0.00000 -0.00316 -0.00369 1.84576 A12 1.85458 0.00001 0.00000 0.00028 0.00029 1.85486 A13 1.94424 -0.00002 0.00000 -0.00417 -0.00417 1.94007 A14 1.84974 0.00001 0.00000 0.00501 0.00502 1.85476 A15 1.85476 -0.00001 0.00000 -0.02257 -0.02365 1.83111 A16 2.15939 -0.00007 0.00000 -0.05756 -0.05764 2.10175 A17 0.88612 -0.00011 0.00000 -0.02358 -0.02326 0.86286 A18 1.33536 0.00002 0.00000 -0.01861 -0.01858 1.31677 A19 2.08356 -0.00001 0.00000 0.00003 -0.00012 2.08344 A20 2.09622 -0.00002 0.00000 -0.00178 -0.00172 2.09450 A21 2.07647 0.00002 0.00000 0.00142 0.00141 2.07787 A22 2.08333 0.00002 0.00000 0.00091 0.00066 2.08399 A23 2.07702 -0.00003 0.00000 -0.00181 -0.00154 2.07548 A24 2.09556 0.00001 0.00000 0.00125 0.00109 2.09665 A25 2.08763 -0.00005 0.00000 0.00004 0.00008 2.08771 A26 2.02403 0.00006 0.00000 0.00082 0.00109 2.02512 A27 1.72184 -0.00001 0.00000 -0.01938 -0.01920 1.70264 A28 2.14916 -0.00005 0.00000 -0.02330 -0.02386 2.12529 A29 2.09589 -0.00001 0.00000 0.00029 0.00003 2.09592 A30 1.64353 0.00001 0.00000 0.00959 0.00916 1.65268 A31 1.50009 0.00004 0.00000 0.02948 0.02964 1.52972 A32 1.42837 0.00002 0.00000 -0.01065 -0.01054 1.41783 A33 2.08769 0.00002 0.00000 -0.00493 -0.00464 2.08305 A34 2.02438 -0.00003 0.00000 -0.00185 -0.00163 2.02275 A35 1.72172 -0.00001 0.00000 0.02206 0.02208 1.74380 A36 2.14874 0.00001 0.00000 0.02780 0.02692 2.17566 A37 2.09554 0.00000 0.00000 0.00032 -0.00019 2.09535 A38 1.64270 0.00004 0.00000 -0.00319 -0.00361 1.63909 A39 1.49731 0.00001 0.00000 -0.02609 -0.02599 1.47132 A40 1.43151 -0.00001 0.00000 0.01609 0.01619 1.44770 A41 1.68180 0.00000 0.00000 0.03276 0.03299 1.71479 A42 1.53508 0.00003 0.00000 0.04933 0.04970 1.58478 A43 2.09006 -0.00001 0.00000 -0.00155 -0.00155 2.08851 A44 1.88499 -0.00003 0.00000 -0.00160 -0.00182 1.88316 A45 1.87505 -0.00001 0.00000 -0.00280 -0.00343 1.87161 A46 1.31553 -0.00001 0.00000 -0.03730 -0.03714 1.27839 A47 2.28996 -0.00003 0.00000 -0.00746 -0.00882 2.28114 A48 2.20942 0.00004 0.00000 0.00336 0.00364 2.21306 A49 1.67850 0.00003 0.00000 -0.01169 -0.01226 1.66625 A50 1.52979 0.00001 0.00000 -0.03276 -0.03327 1.49653 A51 1.88514 0.00001 0.00000 0.00162 0.00216 1.88730 A52 2.08895 0.00001 0.00000 0.00075 -0.00017 2.08878 A53 0.81162 0.00000 0.00000 -0.00719 -0.00691 0.80470 A54 0.91762 -0.00001 0.00000 -0.00349 -0.00299 0.91463 A55 1.73304 0.00001 0.00000 -0.03857 -0.03850 1.69454 A56 2.21420 -0.00001 0.00000 0.04250 0.04182 2.25602 A57 1.87395 0.00000 0.00000 0.00266 0.00207 1.87601 A58 2.28870 0.00001 0.00000 0.00659 0.00536 2.29406 A59 1.32164 -0.00002 0.00000 0.03361 0.03406 1.35570 A60 2.20994 -0.00002 0.00000 -0.00791 -0.00740 2.20254 D1 3.04035 0.00002 0.00000 -0.01826 -0.01786 3.02250 D2 -0.11888 0.00003 0.00000 -0.00942 -0.00936 -0.12824 D3 -1.86075 -0.00003 0.00000 -0.01479 -0.01414 -1.87490 D4 -2.24960 -0.00001 0.00000 -0.01723 -0.01674 -2.26634 D5 2.77950 -0.00002 0.00000 -0.00405 -0.00372 2.77578 D6 0.07100 -0.00004 0.00000 -0.00544 -0.00528 0.06572 D7 1.26104 -0.00002 0.00000 -0.00500 -0.00467 1.25637 D8 0.87219 0.00000 0.00000 -0.00744 -0.00727 0.86492 D9 -0.38189 -0.00001 0.00000 0.00574 0.00576 -0.37614 D10 -3.09039 -0.00003 0.00000 0.00435 0.00420 -3.08620 D11 -3.03998 -0.00001 0.00000 0.02182 0.02127 -3.01871 D12 1.75834 -0.00002 0.00000 -0.00931 -0.00997 1.74837 D13 0.11924 -0.00001 0.00000 0.01953 0.01926 0.13850 D14 -1.77621 -0.00003 0.00000 -0.06718 -0.06737 -1.84358 D15 1.85728 0.00000 0.00000 -0.02427 -0.02469 1.83258 D16 2.24507 0.00000 0.00000 -0.02874 -0.02941 2.21566 D17 -0.07205 -0.00002 0.00000 -0.02298 -0.02268 -0.09473 D18 -2.77986 -0.00001 0.00000 -0.00953 -0.00979 -2.78965 D19 -1.26452 0.00000 0.00000 -0.02698 -0.02709 -1.29161 D20 -0.87672 0.00000 0.00000 -0.03144 -0.03181 -0.90854 D21 3.08934 -0.00002 0.00000 -0.02569 -0.02508 3.06426 D22 0.38153 -0.00001 0.00000 -0.01224 -0.01220 0.36934 D23 -2.77474 -0.00001 0.00000 0.04690 0.04689 -2.72785 D24 -2.39372 -0.00008 0.00000 0.04289 0.04144 -2.35228 D25 -2.73572 -0.00001 0.00000 0.01072 0.01129 -2.72443 D26 -0.76788 0.00000 0.00000 0.04616 0.04594 -0.72194 D27 -0.38686 -0.00007 0.00000 0.04215 0.04049 -0.34637 D28 -0.72886 0.00000 0.00000 0.00998 0.01034 -0.71852 D29 2.77398 0.00003 0.00000 0.01915 0.01812 2.79209 D30 -0.77489 0.00001 0.00000 0.00274 0.00197 -0.77291 D31 1.03231 -0.00001 0.00000 0.01084 0.01029 1.04260 D32 0.92986 -0.00001 0.00000 0.03888 0.03853 0.96838 D33 -1.49914 0.00003 0.00000 0.01994 0.01936 -1.47978 D34 1.23519 0.00001 0.00000 0.00353 0.00321 1.23840 D35 3.04238 -0.00001 0.00000 0.01163 0.01153 3.05391 D36 2.93993 -0.00001 0.00000 0.03967 0.03977 2.97969 D37 -2.78154 0.00001 0.00000 0.00578 0.00600 -2.77554 D38 0.76737 0.00002 0.00000 0.00276 0.00291 0.77028 D39 -1.03885 0.00000 0.00000 0.00540 0.00524 -1.03361 D40 -0.93320 -0.00001 0.00000 0.02971 0.02949 -0.90371 D41 1.49186 0.00001 0.00000 0.00469 0.00491 1.49677 D42 -1.24242 0.00002 0.00000 0.00167 0.00182 -1.24059 D43 -3.04863 -0.00001 0.00000 0.00430 0.00415 -3.04448 D44 -2.94299 -0.00002 0.00000 0.02862 0.02840 -2.91459 D45 -2.16169 -0.00002 0.00000 0.05740 0.05714 -2.10454 D46 -1.63116 0.00000 0.00000 0.06356 0.06334 -1.56782 D47 2.28593 -0.00001 0.00000 0.01689 0.01666 2.30258 D48 -1.35428 -0.00006 0.00000 0.00107 0.00018 -1.35410 D49 0.61154 0.00000 0.00000 0.00026 0.00006 0.61160 D50 1.14206 0.00001 0.00000 0.00642 0.00625 1.14831 D51 -1.22403 0.00001 0.00000 -0.04025 -0.04043 -1.26447 D52 1.41895 -0.00004 0.00000 -0.05607 -0.05691 1.36204 D53 0.00058 0.00002 0.00000 0.00737 0.00744 0.00802 D54 -2.89248 0.00001 0.00000 0.00566 0.00631 -2.88617 D55 2.89527 -0.00001 0.00000 0.00562 0.00525 2.90052 D56 0.00220 -0.00002 0.00000 0.00391 0.00413 0.00633 D57 -2.78125 -0.00002 0.00000 -0.00183 -0.00180 -2.78305 D58 -0.06387 -0.00001 0.00000 0.00144 0.00166 -0.06221 D59 1.71450 0.00000 0.00000 0.01506 0.01512 1.72962 D60 1.29996 0.00004 0.00000 0.00680 0.00721 1.30717 D61 0.60908 0.00000 0.00000 -0.00033 0.00016 0.60924 D62 -2.95672 0.00001 0.00000 0.00294 0.00362 -2.95311 D63 -1.17835 0.00003 0.00000 0.01656 0.01708 -1.16127 D64 -1.59289 0.00006 0.00000 0.00830 0.00917 -1.58372 D65 -0.60949 0.00000 0.00000 -0.01048 -0.01084 -0.62034 D66 2.95609 0.00002 0.00000 0.00717 0.00637 2.96247 D67 1.17732 0.00001 0.00000 0.01239 0.01182 1.18914 D68 1.59020 0.00002 0.00000 0.00420 0.00315 1.59335 D69 2.78240 -0.00002 0.00000 -0.01215 -0.01191 2.77049 D70 0.06480 0.00001 0.00000 0.00550 0.00531 0.07011 D71 -1.71397 -0.00001 0.00000 0.01071 0.01076 -1.70322 D72 -1.30109 0.00001 0.00000 0.00253 0.00208 -1.29901 D73 0.83746 0.00001 0.00000 -0.04883 -0.04914 0.78832 D74 -1.10260 0.00004 0.00000 -0.05888 -0.05901 -1.16160 D75 2.94604 -0.00005 0.00000 -0.05007 -0.05048 2.89556 D76 1.00598 -0.00002 0.00000 -0.06012 -0.06034 0.94564 D77 -0.84417 -0.00001 0.00000 -0.05767 -0.05781 -0.90197 D78 -0.41272 0.00000 0.00000 0.00064 0.00072 -0.41200 D79 1.09455 0.00002 0.00000 -0.05971 -0.05962 1.03493 D80 -2.95260 -0.00003 0.00000 -0.05577 -0.05615 -3.00876 D81 -2.52116 -0.00002 0.00000 0.00255 0.00238 -2.51878 D82 -1.01389 -0.00001 0.00000 -0.05781 -0.05796 -1.07185 D83 0.00065 0.00004 0.00000 0.01706 0.01677 0.01742 D84 -0.96854 0.00000 0.00000 0.01016 0.00997 -0.95856 D85 -1.79210 -0.00001 0.00000 0.02848 0.02885 -1.76325 D86 -1.79886 0.00000 0.00000 0.05887 0.05942 -1.73945 D87 2.66994 0.00004 0.00000 0.00545 0.00538 2.67532 D88 1.79748 0.00003 0.00000 0.05211 0.05176 1.84924 D89 0.82830 -0.00001 0.00000 0.04521 0.04496 0.87326 D90 0.00473 -0.00002 0.00000 0.06353 0.06384 0.06857 D91 -0.00203 -0.00001 0.00000 0.09392 0.09440 0.09237 D92 -1.81641 0.00003 0.00000 0.04050 0.04036 -1.77605 D93 1.80828 0.00004 0.00000 0.08231 0.08164 1.88992 D94 0.83909 0.00000 0.00000 0.07541 0.07485 0.91394 D95 0.01553 -0.00001 0.00000 0.09373 0.09373 0.10925 D96 0.00877 0.00000 0.00000 0.12412 0.12429 0.13306 D97 -1.80562 0.00004 0.00000 0.07070 0.07025 -1.73537 D98 -2.66993 0.00004 0.00000 0.01725 0.01688 -2.65305 D99 2.64407 0.00000 0.00000 0.01035 0.01008 2.65416 D100 1.82051 -0.00001 0.00000 0.02867 0.02896 1.84947 D101 1.81375 0.00000 0.00000 0.05906 0.05953 1.87327 D102 -0.00064 0.00004 0.00000 0.00564 0.00549 0.00485 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.206169 0.001800 NO RMS Displacement 0.035039 0.001200 NO Predicted change in Energy=-1.446957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966232 -0.440288 2.692917 2 6 0 2.113977 1.753160 3.329033 3 8 0 1.639266 0.876813 2.354709 4 8 0 1.853915 2.915706 3.327078 5 8 0 1.563084 -1.365865 2.073653 6 6 0 4.723918 1.479036 1.990875 7 6 0 4.659733 -0.039949 1.634759 8 1 0 3.871673 2.013084 1.602048 9 1 0 5.596344 1.907392 1.509233 10 1 0 3.766125 -0.284416 1.081524 11 1 0 5.494678 -0.275517 0.983277 12 6 0 5.600164 -0.522169 3.897625 13 1 0 5.979505 -1.242486 4.596750 14 6 0 5.657231 0.837580 4.215462 15 1 0 6.086239 1.142504 5.150700 16 6 0 4.808792 -0.929391 2.855523 17 1 0 4.614200 -1.974429 2.703752 18 6 0 4.912689 1.722695 3.478468 19 1 0 4.810849 2.742454 3.803930 20 6 0 2.852257 -0.366873 3.876518 21 1 0 2.959305 -1.215515 4.506593 22 6 0 2.951567 0.951131 4.248133 23 1 0 3.155648 1.314334 5.227402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288599 0.000000 3 O 1.398588 1.393787 0.000000 4 O 3.417232 1.191281 2.269066 0.000000 5 O 1.184360 3.407018 2.261504 4.470738 0.000000 6 C 3.432419 2.945776 3.163878 3.476546 4.253373 7 C 2.921458 3.544950 3.237592 4.412760 3.397046 8 H 3.292376 2.477808 2.615578 2.803891 4.119380 9 H 4.482235 3.932218 4.175571 4.281009 5.224938 10 H 2.420847 3.454359 2.737331 4.351992 2.647120 11 H 3.924277 4.587727 4.251222 5.378891 4.223176 12 C 3.829293 4.201656 4.475092 5.116531 4.509624 13 H 4.513807 5.052059 5.325021 5.993589 5.087830 14 C 4.192203 3.765460 4.428090 4.424144 5.119039 15 H 5.051770 4.412509 5.259632 4.937855 6.018228 16 C 2.888911 3.831751 3.682266 4.872210 3.366965 17 H 3.060300 4.531777 4.135413 5.649879 3.174379 18 C 3.738609 2.802864 3.562815 3.286685 4.767868 19 H 4.410900 2.911588 3.954718 3.000144 5.515444 20 C 1.480318 2.310700 2.309546 3.474751 2.431106 21 H 2.208300 3.303673 3.278864 4.436229 2.809135 22 C 2.307733 1.479713 2.304932 2.431612 3.467668 23 H 3.304091 2.209400 3.277683 2.805376 4.434620 6 7 8 9 10 6 C 0.000000 7 C 1.561491 0.000000 8 H 1.078293 2.199330 0.000000 9 H 1.084710 2.164517 1.730398 0.000000 10 H 2.203190 1.079059 2.358090 2.887327 0.000000 11 H 2.165129 1.084922 2.873102 2.247679 1.731365 12 C 2.899711 2.497500 3.832083 3.406934 3.369072 13 H 3.971620 3.458509 4.899993 4.427336 4.263069 14 C 2.496263 2.902600 3.376383 2.910650 3.828410 15 H 3.457408 3.974287 4.272604 3.753044 4.896654 16 C 2.560340 1.517758 3.332799 3.237294 2.156436 17 H 3.527982 2.210664 4.203018 4.178519 2.491385 18 C 1.519189 2.563232 2.165408 2.092698 3.329931 19 H 2.211549 3.531275 2.502462 2.565145 4.202961 20 C 3.235142 2.898160 3.446247 4.278590 2.941759 21 H 4.086967 3.538481 4.437640 5.068599 3.639918 22 C 2.918069 3.275637 2.996015 3.925667 3.495353 23 H 3.600236 4.123522 3.760869 4.487036 4.485196 11 12 13 14 15 11 H 0.000000 12 C 2.926669 0.000000 13 H 3.771906 1.073094 0.000000 14 C 3.422343 1.397567 2.139138 0.000000 15 H 4.441638 2.139534 2.450801 1.073171 0.000000 16 C 2.098403 1.370429 2.121431 2.385680 3.345513 17 H 2.573243 2.122856 2.446067 3.358657 4.227260 18 C 3.249237 2.384896 3.343792 1.371471 2.123724 19 H 4.187106 3.359994 4.227773 2.124680 2.449541 20 C 3.919385 2.752372 3.326426 3.071395 3.789511 21 H 4.441337 2.797447 3.021666 3.402758 3.968985 22 C 4.316407 3.050990 3.755249 2.708243 3.267632 23 H 5.100126 3.334172 3.861244 2.740298 2.936625 16 17 18 19 20 16 C 0.000000 17 H 1.073781 0.000000 18 C 2.726245 3.789196 0.000000 19 H 3.792351 4.847479 1.075270 0.000000 20 C 2.277474 2.657830 2.961439 3.675495 0.000000 21 H 2.495697 2.562199 3.675028 4.425773 1.062378 22 C 2.987476 3.702481 2.243590 2.619748 1.372988 23 H 3.659644 4.394558 2.512513 2.608733 2.177932 21 22 23 21 H 0.000000 22 C 2.182021 0.000000 23 H 2.637849 1.064205 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410571 1.170332 -0.211684 2 6 0 -1.476830 -1.117180 -0.187573 3 8 0 -1.965840 0.045155 0.406135 4 8 0 -1.894255 -2.199638 0.082965 5 8 0 -1.769074 2.269199 0.046535 6 6 0 0.913626 -0.702412 1.483142 7 6 0 1.009563 0.853565 1.393783 8 1 0 -0.053774 -1.019562 1.838486 9 1 0 1.634759 -1.048732 2.215689 10 1 0 0.085782 1.329364 1.684663 11 1 0 1.761262 1.192345 2.098929 12 6 0 2.338860 0.565372 -0.700834 13 1 0 2.916369 1.012137 -1.487229 14 6 0 2.252457 -0.827179 -0.620020 15 1 0 2.770781 -1.429957 -1.340919 16 6 0 1.464110 1.329752 0.026222 17 1 0 1.396971 2.386667 -0.151064 18 6 0 1.288794 -1.386522 0.179617 19 1 0 1.095597 -2.443189 0.131280 20 6 0 -0.375140 0.673734 -1.145821 21 1 0 -0.056566 1.287625 -1.952231 22 6 0 -0.406249 -0.698647 -1.119365 23 1 0 -0.109544 -1.349313 -1.907483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2044130 0.8954236 0.6836394 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6877722433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603317020 A.U. after 13 cycles Convg = 0.8043D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003744344 0.009739873 0.006058574 2 6 -0.000040165 0.000936220 -0.000977745 3 8 -0.000355655 0.000799910 0.000420496 4 8 -0.000012702 0.000037543 -0.000779439 5 8 -0.003781656 -0.010400818 -0.006993850 6 6 0.000066989 -0.001487982 -0.000101783 7 6 -0.000179424 0.000910158 -0.000178958 8 1 -0.001176493 -0.000039821 0.000489250 9 1 -0.000079416 -0.000009825 -0.000064099 10 1 0.000127160 0.000167352 -0.000252744 11 1 -0.000000720 -0.000092834 0.000140892 12 6 -0.000904616 -0.000542836 -0.000136073 13 1 0.000212704 0.000067453 0.000048633 14 6 -0.000203008 -0.000413481 -0.000340115 15 1 -0.000191701 0.000022892 0.000039949 16 6 -0.000038971 0.001272988 0.000027507 17 1 0.000103209 -0.000118405 0.000094488 18 6 0.000735371 0.001239641 0.000922624 19 1 0.000027707 -0.000897532 -0.000096838 20 6 0.000920481 -0.000491680 -0.000003383 21 1 -0.000099632 -0.000290088 0.000829759 22 6 0.001175471 -0.000695894 0.001596230 23 1 -0.000049277 0.000287165 -0.000743376 ------------------------------------------------------------------- Cartesian Forces: Max 0.010400818 RMS 0.002216989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013072345 RMS 0.000992628 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 29 30 31 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04284 -0.00181 0.00233 0.00357 0.00636 Eigenvalues --- 0.00817 0.01119 0.01243 0.01528 0.01581 Eigenvalues --- 0.01620 0.01665 0.02091 0.02282 0.02585 Eigenvalues --- 0.02744 0.03347 0.03502 0.03562 0.04197 Eigenvalues --- 0.04714 0.05036 0.05477 0.06323 0.06425 Eigenvalues --- 0.07104 0.07403 0.08371 0.08621 0.09447 Eigenvalues --- 0.12543 0.14025 0.14285 0.14353 0.16899 Eigenvalues --- 0.18029 0.19124 0.20546 0.20829 0.22293 Eigenvalues --- 0.23280 0.24992 0.25722 0.29076 0.30568 Eigenvalues --- 0.30680 0.31492 0.32791 0.33612 0.39692 Eigenvalues --- 0.40151 0.40240 0.40419 0.40843 0.42880 Eigenvalues --- 0.43992 0.48492 0.52115 0.57402 0.68575 Eigenvalues --- 0.77889 0.84016 1.59107 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43546 -0.39739 -0.27889 -0.26125 -0.22861 R27 D57 D98 D69 D99 1 -0.21844 0.13288 0.13217 -0.12763 0.12139 RFO step: Lambda0=1.490447289D-06 Lambda=-1.94424894D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.04011727 RMS(Int)= 0.00177026 Iteration 2 RMS(Cart)= 0.00132495 RMS(Int)= 0.00066902 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00066902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64295 0.00038 0.00000 0.00086 0.00059 2.64354 R2 2.23812 0.01307 0.00000 0.03490 0.03490 2.27302 R3 2.79740 0.00071 0.00000 -0.00630 -0.00658 2.79082 R4 2.63388 -0.00031 0.00000 0.00155 0.00160 2.63548 R5 2.25119 0.00002 0.00000 0.00098 0.00166 2.25285 R6 4.68238 -0.00068 0.00000 -0.16849 -0.16763 4.51474 R7 2.79625 0.00145 0.00000 0.01125 0.01177 2.80802 R8 5.29859 -0.00003 0.00000 -0.02459 -0.02443 5.27415 R9 2.03768 0.00067 0.00000 0.00274 0.00330 2.04098 R10 2.04981 -0.00004 0.00000 -0.00069 -0.00069 2.04912 R11 2.87085 0.00061 0.00000 0.00627 0.00655 2.87741 R12 2.03913 -0.00001 0.00000 0.00166 0.00166 2.04079 R13 2.05020 -0.00007 0.00000 0.00013 0.00013 2.05034 R14 2.86815 0.00082 0.00000 0.00066 0.00066 2.86881 R15 5.66165 -0.00022 0.00000 -0.12883 -0.13103 5.53062 R16 2.02785 0.00006 0.00000 0.00037 0.00037 2.02823 R17 2.64102 -0.00066 0.00000 0.00313 0.00341 2.64443 R18 2.58974 -0.00085 0.00000 -0.00476 -0.00485 2.58489 R19 2.02800 -0.00004 0.00000 -0.00018 -0.00018 2.02782 R20 2.59170 -0.00052 0.00000 -0.00071 -0.00036 2.59135 R21 2.02915 0.00041 0.00000 0.00108 0.00157 2.03073 R22 4.30380 -0.00046 0.00000 0.03957 0.03924 4.34304 R23 4.71618 0.00035 0.00000 -0.03359 -0.03351 4.68268 R24 5.02257 -0.00041 0.00000 0.07193 0.07189 5.09446 R25 2.03197 -0.00052 0.00000 -0.00110 -0.00132 2.03065 R26 4.23977 -0.00004 0.00000 -0.04320 -0.04328 4.19649 R27 4.74796 -0.00029 0.00000 0.00442 0.00427 4.75223 R28 4.95061 -0.00035 0.00000 -0.06318 -0.06256 4.88805 R29 2.00760 0.00044 0.00000 -0.00305 -0.00275 2.00486 R30 2.59457 0.00008 0.00000 -0.00255 -0.00268 2.59189 R31 2.01106 -0.00041 0.00000 -0.00051 -0.00008 2.01097 A1 2.12933 0.00042 0.00000 -0.00049 -0.00036 2.12897 A2 1.86144 -0.00007 0.00000 0.00245 0.00217 1.86361 A3 2.29236 -0.00036 0.00000 -0.00188 -0.00176 2.29060 A4 2.13896 -0.00049 0.00000 0.00158 0.00228 2.14124 A5 1.39016 -0.00045 0.00000 -0.09632 -0.09643 1.29372 A6 1.86106 -0.00005 0.00000 -0.00610 -0.00684 1.85421 A7 2.28304 0.00054 0.00000 0.00439 0.00440 2.28744 A8 1.92138 0.00026 0.00000 -0.00050 -0.00014 1.92124 A9 1.85458 -0.00010 0.00000 0.00909 0.00934 1.86392 A10 1.95182 -0.00002 0.00000 0.00109 -0.00097 1.95085 A11 1.84576 0.00004 0.00000 0.00109 0.00230 1.84807 A12 1.85486 -0.00009 0.00000 0.00274 0.00274 1.85760 A13 1.94007 0.00060 0.00000 -0.00193 -0.00193 1.93814 A14 1.85476 -0.00036 0.00000 -0.00263 -0.00263 1.85212 A15 1.83111 0.00022 0.00000 0.05188 0.05026 1.88137 A16 2.10175 0.00030 0.00000 0.01636 0.01302 2.11477 A17 0.86286 0.00041 0.00000 0.01747 0.01797 0.88082 A18 1.31677 -0.00010 0.00000 0.03664 0.03710 1.35387 A19 2.08344 0.00012 0.00000 -0.00279 -0.00311 2.08034 A20 2.09450 0.00032 0.00000 0.00608 0.00595 2.10045 A21 2.07787 -0.00036 0.00000 0.00078 0.00100 2.07887 A22 2.08399 0.00030 0.00000 0.00252 0.00208 2.08607 A23 2.07548 -0.00033 0.00000 -0.00199 -0.00133 2.07415 A24 2.09665 0.00008 0.00000 -0.00229 -0.00265 2.09401 A25 2.08771 -0.00013 0.00000 -0.00628 -0.00639 2.08132 A26 2.02512 0.00051 0.00000 0.00886 0.00922 2.03434 A27 1.70264 0.00000 0.00000 0.00180 0.00189 1.70453 A28 2.12529 0.00016 0.00000 0.00014 -0.00029 2.12500 A29 2.09592 -0.00044 0.00000 -0.01162 -0.01212 2.08380 A30 1.65268 0.00027 0.00000 -0.00011 -0.00035 1.65234 A31 1.52972 -0.00004 0.00000 0.01401 0.01425 1.54398 A32 1.41783 -0.00009 0.00000 0.00396 0.00411 1.42195 A33 2.08305 -0.00030 0.00000 0.00935 0.01029 2.09334 A34 2.02275 0.00038 0.00000 -0.00309 -0.00320 2.01954 A35 1.74380 -0.00032 0.00000 -0.00589 -0.00642 1.73738 A36 2.17566 -0.00038 0.00000 -0.00519 -0.00593 2.16973 A37 2.09535 0.00000 0.00000 0.00197 0.00119 2.09654 A38 1.63909 0.00015 0.00000 0.00005 -0.00053 1.63856 A39 1.47132 0.00025 0.00000 -0.01145 -0.01179 1.45953 A40 1.44770 -0.00004 0.00000 -0.00188 -0.00167 1.44603 A41 1.71479 -0.00011 0.00000 -0.00534 -0.00538 1.70941 A42 1.58478 -0.00017 0.00000 0.01814 0.01823 1.60301 A43 2.08851 0.00014 0.00000 0.01647 0.01561 2.10412 A44 1.88316 0.00008 0.00000 0.00113 0.00117 1.88433 A45 1.87161 -0.00038 0.00000 -0.00878 -0.00914 1.86247 A46 1.27839 0.00029 0.00000 -0.04423 -0.04396 1.23443 A47 2.28114 -0.00025 0.00000 -0.01807 -0.01896 2.26219 A48 2.21306 -0.00014 0.00000 0.00839 0.00758 2.22064 A49 1.66625 0.00000 0.00000 -0.02209 -0.02264 1.64360 A50 1.49653 0.00004 0.00000 -0.03688 -0.03693 1.45960 A51 1.88730 -0.00019 0.00000 -0.00068 -0.00096 1.88634 A52 2.08878 -0.00017 0.00000 -0.00834 -0.00761 2.08117 A53 0.80470 0.00028 0.00000 0.02321 0.02327 0.82797 A54 0.91463 0.00029 0.00000 0.02627 0.02637 0.94100 A55 1.69454 -0.00064 0.00000 -0.04027 -0.04044 1.65410 A56 2.25602 0.00020 0.00000 0.05785 0.05760 2.31362 A57 1.87601 -0.00031 0.00000 0.00632 0.00631 1.88233 A58 2.29406 -0.00039 0.00000 0.01157 0.01096 2.30502 A59 1.35570 -0.00005 0.00000 0.02945 0.02930 1.38500 A60 2.20254 0.00050 0.00000 0.00231 0.00194 2.20448 D1 3.02250 0.00045 0.00000 -0.01733 -0.01708 3.00542 D2 -0.12824 0.00022 0.00000 -0.00912 -0.00930 -0.13754 D3 -1.87490 0.00032 0.00000 -0.00644 -0.00594 -1.88084 D4 -2.26634 0.00020 0.00000 -0.00664 -0.00568 -2.27202 D5 2.77578 -0.00002 0.00000 0.03702 0.03764 2.81342 D6 0.06572 -0.00012 0.00000 -0.01782 -0.01770 0.04802 D7 1.25637 0.00006 0.00000 0.00284 0.00285 1.25922 D8 0.86492 -0.00005 0.00000 0.00265 0.00311 0.86804 D9 -0.37614 -0.00027 0.00000 0.04630 0.04643 -0.32971 D10 -3.08620 -0.00038 0.00000 -0.00854 -0.00892 -3.09512 D11 -3.01871 -0.00043 0.00000 0.02260 0.02237 -2.99634 D12 1.74837 -0.00060 0.00000 0.00806 0.00694 1.75531 D13 0.13850 -0.00027 0.00000 0.02986 0.02977 0.16827 D14 -1.84358 -0.00025 0.00000 -0.09612 -0.09837 -1.94195 D15 1.83258 -0.00016 0.00000 -0.04315 -0.04310 1.78948 D16 2.21566 -0.00024 0.00000 -0.04289 -0.04275 2.17291 D17 -0.09473 0.00021 0.00000 -0.04129 -0.04107 -0.13579 D18 -2.78965 -0.00023 0.00000 -0.02891 -0.02898 -2.81863 D19 -1.29161 0.00003 0.00000 -0.03502 -0.03481 -1.32642 D20 -0.90854 -0.00005 0.00000 -0.03476 -0.03445 -0.94299 D21 3.06426 0.00040 0.00000 -0.03316 -0.03277 3.03149 D22 0.36934 -0.00004 0.00000 -0.02077 -0.02068 0.34865 D23 -2.72785 0.00002 0.00000 0.08154 0.08351 -2.64435 D24 -2.35228 0.00000 0.00000 0.11822 0.11740 -2.23489 D25 -2.72443 -0.00012 0.00000 0.02723 0.02729 -2.69714 D26 -0.72194 0.00000 0.00000 0.08864 0.09119 -0.63075 D27 -0.34637 -0.00002 0.00000 0.12532 0.12508 -0.22129 D28 -0.71852 -0.00014 0.00000 0.03433 0.03497 -0.68355 D29 2.79209 -0.00002 0.00000 -0.07516 -0.07545 2.71664 D30 -0.77291 0.00017 0.00000 -0.05469 -0.05448 -0.82739 D31 1.04260 0.00008 0.00000 -0.07428 -0.07376 0.96884 D32 0.96838 0.00018 0.00000 -0.06285 -0.06284 0.90555 D33 -1.47978 -0.00013 0.00000 -0.06319 -0.06349 -1.54328 D34 1.23840 0.00006 0.00000 -0.04271 -0.04252 1.19588 D35 3.05391 -0.00003 0.00000 -0.06230 -0.06180 2.99211 D36 2.97969 0.00007 0.00000 -0.05087 -0.05087 2.92882 D37 -2.77554 -0.00016 0.00000 -0.04188 -0.04182 -2.81736 D38 0.77028 0.00012 0.00000 -0.01592 -0.01572 0.75456 D39 -1.03361 0.00013 0.00000 -0.04239 -0.04259 -1.07620 D40 -0.90371 -0.00020 0.00000 -0.02711 -0.02717 -0.93088 D41 1.49677 -0.00015 0.00000 -0.04266 -0.04260 1.45417 D42 -1.24059 0.00013 0.00000 -0.01670 -0.01651 -1.25710 D43 -3.04448 0.00014 0.00000 -0.04318 -0.04337 -3.08786 D44 -2.91459 -0.00019 0.00000 -0.02790 -0.02795 -2.94254 D45 -2.10454 -0.00002 0.00000 0.05967 0.05805 -2.04649 D46 -1.56782 -0.00028 0.00000 0.05556 0.05402 -1.51381 D47 2.30258 -0.00017 0.00000 0.01580 0.01542 2.31800 D48 -1.35410 0.00004 0.00000 0.04320 0.04271 -1.31139 D49 0.61160 0.00008 0.00000 -0.03482 -0.03406 0.57754 D50 1.14831 -0.00017 0.00000 -0.03893 -0.03809 1.11022 D51 -1.26447 -0.00006 0.00000 -0.07869 -0.07669 -1.34115 D52 1.36204 0.00014 0.00000 -0.05129 -0.04940 1.31263 D53 0.00802 -0.00015 0.00000 -0.00816 -0.00809 -0.00007 D54 -2.88617 -0.00038 0.00000 0.00005 0.00066 -2.88551 D55 2.90052 0.00024 0.00000 0.01087 0.01055 2.91107 D56 0.00633 0.00001 0.00000 0.01908 0.01930 0.02563 D57 -2.78305 0.00001 0.00000 0.02343 0.02339 -2.75966 D58 -0.06221 -0.00006 0.00000 0.00123 0.00156 -0.06065 D59 1.72962 -0.00013 0.00000 0.02265 0.02266 1.75229 D60 1.30717 -0.00011 0.00000 0.01611 0.01651 1.32368 D61 0.60924 -0.00035 0.00000 0.00556 0.00586 0.61509 D62 -2.95311 -0.00042 0.00000 -0.01664 -0.01598 -2.96908 D63 -1.16127 -0.00049 0.00000 0.00478 0.00513 -1.15614 D64 -1.58372 -0.00048 0.00000 -0.00175 -0.00102 -1.58475 D65 -0.62034 0.00063 0.00000 0.00814 0.00813 -0.61220 D66 2.96247 0.00035 0.00000 -0.01208 -0.01283 2.94963 D67 1.18914 0.00029 0.00000 0.00323 0.00243 1.19157 D68 1.59335 0.00025 0.00000 -0.00243 -0.00335 1.59000 D69 2.77049 0.00037 0.00000 0.01571 0.01624 2.78673 D70 0.07011 0.00009 0.00000 -0.00450 -0.00473 0.06538 D71 -1.70322 0.00002 0.00000 0.01080 0.01054 -1.69268 D72 -1.29901 -0.00001 0.00000 0.00514 0.00476 -1.29425 D73 0.78832 0.00056 0.00000 -0.04049 -0.04074 0.74758 D74 -1.16160 0.00062 0.00000 -0.03717 -0.03743 -1.19903 D75 2.89556 0.00047 0.00000 -0.04663 -0.04703 2.84853 D76 0.94564 0.00054 0.00000 -0.04331 -0.04372 0.90192 D77 -0.90197 -0.00030 0.00000 -0.02887 -0.02753 -0.92951 D78 -0.41200 -0.00007 0.00000 0.01836 0.01842 -0.39357 D79 1.03493 -0.00057 0.00000 -0.03646 -0.03567 0.99927 D80 -3.00876 0.00003 0.00000 -0.03745 -0.03684 -3.04560 D81 -2.51878 0.00027 0.00000 0.00978 0.00911 -2.50966 D82 -1.07185 -0.00023 0.00000 -0.04504 -0.04498 -1.11683 D83 0.01742 -0.00007 0.00000 0.03594 0.03579 0.05320 D84 -0.95856 0.00026 0.00000 0.06938 0.06898 -0.88958 D85 -1.76325 0.00012 0.00000 0.05847 0.05906 -1.70419 D86 -1.73945 0.00025 0.00000 0.08336 0.08403 -1.65542 D87 2.67532 0.00017 0.00000 0.01897 0.01940 2.69472 D88 1.84924 -0.00032 0.00000 0.02672 0.02641 1.87565 D89 0.87326 0.00000 0.00000 0.06016 0.05960 0.93286 D90 0.06857 -0.00013 0.00000 0.04925 0.04969 0.11826 D91 0.09237 0.00000 0.00000 0.07413 0.07465 0.16702 D92 -1.77605 -0.00009 0.00000 0.00975 0.01003 -1.76602 D93 1.88992 -0.00038 0.00000 0.05246 0.05170 1.94162 D94 0.91394 -0.00006 0.00000 0.08590 0.08489 0.99883 D95 0.10925 -0.00019 0.00000 0.07499 0.07498 0.18423 D96 0.13306 -0.00006 0.00000 0.09987 0.09994 0.23300 D97 -1.73537 -0.00015 0.00000 0.03549 0.03532 -1.70005 D98 -2.65305 -0.00028 0.00000 -0.02631 -0.02672 -2.67977 D99 2.65416 0.00004 0.00000 0.00713 0.00647 2.66063 D100 1.84947 -0.00009 0.00000 -0.00377 -0.00344 1.84603 D101 1.87327 0.00004 0.00000 0.02111 0.02152 1.89479 D102 0.00485 -0.00004 0.00000 -0.04328 -0.04311 -0.03826 Item Value Threshold Converged? Maximum Force 0.013072 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.193598 0.001800 NO RMS Displacement 0.040366 0.001200 NO Predicted change in Energy=-7.225512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981823 -0.385274 2.664995 2 6 0 2.136613 1.789545 3.363363 3 8 0 1.684443 0.944848 2.349935 4 8 0 1.875025 2.952165 3.396965 5 8 0 1.567760 -1.303558 2.007648 6 6 0 4.672752 1.452461 1.982866 7 6 0 4.689116 -0.072595 1.633638 8 1 0 3.769225 1.923119 1.624244 9 1 0 5.500014 1.931815 1.471331 10 1 0 3.822770 -0.349053 1.051157 11 1 0 5.555378 -0.290942 1.017909 12 6 0 5.598841 -0.524070 3.908197 13 1 0 5.990118 -1.230789 4.614882 14 6 0 5.651884 0.841767 4.208051 15 1 0 6.081580 1.162806 5.137452 16 6 0 4.818025 -0.947143 2.867818 17 1 0 4.645759 -1.999055 2.731435 18 6 0 4.893919 1.711610 3.466918 19 1 0 4.778722 2.731770 3.784260 20 6 0 2.835549 -0.357372 3.869745 21 1 0 2.948783 -1.224271 4.470767 22 6 0 2.966846 0.949434 4.264997 23 1 0 3.172445 1.291773 5.251389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289436 0.000000 3 O 1.398901 1.394635 0.000000 4 O 3.418433 1.192158 2.271985 0.000000 5 O 1.202829 3.424740 2.277302 4.487292 0.000000 6 C 3.329215 2.907129 3.053261 3.475064 4.151774 7 C 2.913915 3.602052 3.252126 4.491948 3.376094 8 H 3.099460 2.389100 2.414531 2.790963 3.924907 9 H 4.378516 3.861669 4.037899 4.229625 5.120341 10 H 2.448443 3.572538 2.816637 4.493837 2.628882 11 H 3.935998 4.638700 4.276167 5.451848 4.231556 12 C 3.827223 4.199605 4.461884 5.119802 4.524301 13 H 4.536892 5.053535 5.329373 5.992864 5.134220 14 C 4.166053 3.737500 4.382215 4.401852 5.111190 15 H 5.031660 4.370693 5.210813 4.891442 6.021063 16 C 2.898427 3.863288 3.696913 4.913842 3.380998 17 H 3.115327 4.587880 4.193030 5.712660 3.237540 18 C 3.676997 2.760350 3.483720 3.264596 4.720597 19 H 4.334901 2.836491 3.850317 2.937691 5.454402 20 C 1.476838 2.313912 2.308819 3.478385 2.443351 21 H 2.213535 3.311956 3.286573 4.443942 2.824972 22 C 2.304718 1.485940 2.304787 2.440591 3.482677 23 H 3.304468 2.210287 3.279168 2.806971 4.453382 6 7 8 9 10 6 C 0.000000 7 C 1.564615 0.000000 8 H 1.080041 2.197535 0.000000 9 H 1.084348 2.168307 1.737552 0.000000 10 H 2.199092 1.079939 2.343942 2.862176 0.000000 11 H 2.179363 1.084992 2.908616 2.269208 1.733901 12 C 2.910535 2.490994 3.814796 3.461135 3.368641 13 H 3.982812 3.452802 4.880924 4.485998 4.263214 14 C 2.506610 2.896650 3.374875 2.949730 3.837928 15 H 3.467003 3.967604 4.274072 3.790783 4.907723 16 C 2.561707 1.518108 3.299221 3.271648 2.156039 17 H 3.531862 2.217722 4.168649 4.215371 2.494625 18 C 1.522657 2.566369 2.169129 2.097191 3.351059 19 H 2.211987 3.535204 2.517672 2.551437 4.227904 20 C 3.195485 2.918387 3.333867 4.253485 2.986489 21 H 4.040620 3.521990 4.322254 5.046412 3.636426 22 C 2.893316 3.306782 2.926680 3.896997 3.570356 23 H 3.599998 4.153301 3.729736 4.485094 4.556006 11 12 13 14 15 11 H 0.000000 12 C 2.900001 0.000000 13 H 3.743064 1.073291 0.000000 14 C 3.386643 1.399370 2.139019 0.000000 15 H 4.400103 2.142348 2.451681 1.073075 0.000000 16 C 2.096772 1.367864 2.122849 2.385737 3.346594 17 H 2.584807 2.113934 2.438218 3.356032 4.224673 18 C 3.231933 2.385353 3.343230 1.371283 2.121888 19 H 4.170454 3.359829 4.226025 2.124647 2.447492 20 C 3.941428 2.768582 3.356991 3.079631 3.801938 21 H 4.425796 2.798138 3.044755 3.412373 3.994624 22 C 4.333891 3.037419 3.743790 2.687799 3.241646 23 H 5.109375 3.314943 3.835067 2.727394 2.914221 16 17 18 19 20 16 C 0.000000 17 H 1.074615 0.000000 18 C 2.726471 3.790984 0.000000 19 H 3.791545 4.848385 1.074571 0.000000 20 C 2.298238 2.695874 2.946157 3.650483 0.000000 21 H 2.477965 2.550548 3.662057 4.412509 1.060925 22 C 2.995993 3.723459 2.220687 2.586644 1.371570 23 H 3.660886 4.398906 2.514770 2.608867 2.177640 21 22 23 21 H 0.000000 22 C 2.183497 0.000000 23 H 2.643837 1.064160 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344055 1.205830 -0.230900 2 6 0 -1.517549 -1.076447 -0.179619 3 8 0 -1.936275 0.114405 0.413296 4 8 0 -1.992828 -2.134552 0.095635 5 8 0 -1.660807 2.339723 0.015579 6 6 0 0.812928 -0.644151 1.503649 7 6 0 1.075807 0.891679 1.361732 8 1 0 -0.206559 -0.837400 1.803298 9 1 0 1.449743 -1.031226 2.291336 10 1 0 0.205896 1.464649 1.646741 11 1 0 1.871380 1.184145 2.039032 12 6 0 2.370239 0.419164 -0.713412 13 1 0 2.988039 0.784938 -1.511213 14 6 0 2.198669 -0.961247 -0.560877 15 1 0 2.685503 -1.633007 -1.241481 16 6 0 1.546695 1.271572 -0.030603 17 1 0 1.564747 2.320800 -0.262103 18 6 0 1.188355 -1.416999 0.246570 19 1 0 0.923246 -2.458347 0.242932 20 6 0 -0.349479 0.655894 -1.174002 21 1 0 0.014602 1.244644 -1.977979 22 6 0 -0.420041 -0.712497 -1.112912 23 1 0 -0.146731 -1.392606 -1.884397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019411 0.9018983 0.6864586 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2893308060 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602670013 A.U. after 15 cycles Convg = 0.6899D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008852036 -0.015266259 -0.010087654 2 6 0.001009642 0.000361489 0.000834687 3 8 -0.002937617 -0.000973627 0.000738856 4 8 0.000739156 -0.003058608 -0.000637427 5 8 0.008179646 0.016461826 0.010499920 6 6 0.000997899 -0.002577389 0.000117151 7 6 -0.003418186 0.001526290 0.000772988 8 1 0.002697192 -0.000520503 0.000000211 9 1 -0.000338572 0.000065896 -0.000340259 10 1 0.000555611 -0.000376056 -0.000139455 11 1 0.000234565 0.001300208 0.000302025 12 6 0.001084731 0.001586246 0.001226082 13 1 -0.000661142 -0.000139811 0.000073037 14 6 -0.000478644 -0.001347309 -0.001023630 15 1 0.000149548 -0.000112642 -0.000007107 16 6 0.003365208 -0.000228100 -0.000748272 17 1 -0.001461432 0.000808144 -0.000635430 18 6 -0.000269279 0.001097582 -0.000306628 19 1 0.000952953 -0.000078959 -0.000167929 20 6 0.003483971 -0.000418721 -0.002646081 21 1 -0.001899190 -0.000653447 0.001453077 22 6 -0.003500216 0.002661350 0.001159765 23 1 0.000366192 -0.000117599 -0.000437929 ------------------------------------------------------------------- Cartesian Forces: Max 0.016461826 RMS 0.003785290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021121539 RMS 0.001711430 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04454 -0.00253 0.00248 0.00356 0.00633 Eigenvalues --- 0.00863 0.00950 0.01236 0.01529 0.01542 Eigenvalues --- 0.01572 0.01662 0.02126 0.02288 0.02546 Eigenvalues --- 0.02701 0.03374 0.03500 0.03537 0.04321 Eigenvalues --- 0.04711 0.05035 0.05472 0.06306 0.06396 Eigenvalues --- 0.07111 0.07526 0.08364 0.08578 0.09425 Eigenvalues --- 0.12538 0.13905 0.14268 0.14373 0.16899 Eigenvalues --- 0.18042 0.19036 0.20564 0.20853 0.22287 Eigenvalues --- 0.23121 0.24984 0.25561 0.28980 0.30585 Eigenvalues --- 0.30675 0.31446 0.32819 0.33740 0.39695 Eigenvalues --- 0.40149 0.40240 0.40419 0.40842 0.42869 Eigenvalues --- 0.43915 0.48531 0.52198 0.57476 0.69737 Eigenvalues --- 0.78389 0.84199 1.61228 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.44483 -0.38630 -0.28855 -0.24782 -0.24761 R27 D57 D98 D69 D99 1 -0.20545 0.13351 0.13348 -0.12676 0.12180 RFO step: Lambda0=4.419605851D-09 Lambda=-2.60135586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.03994110 RMS(Int)= 0.00117186 Iteration 2 RMS(Cart)= 0.00121140 RMS(Int)= 0.00048815 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00048815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64354 -0.00194 0.00000 -0.00227 -0.00225 2.64129 R2 2.27302 -0.02112 0.00000 -0.03541 -0.03541 2.23760 R3 2.79082 0.00015 0.00000 0.00695 0.00678 2.79760 R4 2.63548 -0.00022 0.00000 -0.00159 -0.00141 2.63407 R5 2.25285 -0.00288 0.00000 -0.00160 -0.00030 2.25255 R6 4.51474 0.00134 0.00000 0.06490 0.06583 4.58058 R7 2.80802 -0.00137 0.00000 -0.00360 -0.00330 2.80472 R8 5.27415 0.00038 0.00000 0.19992 0.19907 5.47323 R9 2.04098 0.00001 0.00000 -0.00344 -0.00314 2.03785 R10 2.04912 -0.00007 0.00000 0.00007 0.00007 2.04919 R11 2.87741 0.00015 0.00000 0.00278 0.00319 2.88060 R12 2.04079 -0.00027 0.00000 -0.00059 -0.00059 2.04020 R13 2.05034 -0.00025 0.00000 0.00006 0.00006 2.05040 R14 2.86881 0.00087 0.00000 -0.00038 -0.00038 2.86843 R15 5.53062 -0.00068 0.00000 -0.00269 -0.00333 5.52730 R16 2.02823 -0.00010 0.00000 -0.00064 -0.00064 2.02759 R17 2.64443 -0.00262 0.00000 0.00042 0.00104 2.64547 R18 2.58489 0.00011 0.00000 -0.00315 -0.00308 2.58181 R19 2.02782 0.00002 0.00000 -0.00001 -0.00001 2.02781 R20 2.59135 -0.00079 0.00000 0.00079 0.00131 2.59266 R21 2.03073 0.00062 0.00000 0.00060 0.00102 2.03175 R22 4.34304 -0.00098 0.00000 0.00125 0.00072 4.34376 R23 4.68268 0.00110 0.00000 -0.00907 -0.00865 4.67403 R24 5.09446 -0.00102 0.00000 0.00311 0.00290 5.09736 R25 2.03065 -0.00023 0.00000 -0.00116 -0.00061 2.03003 R26 4.19649 0.00070 0.00000 0.04096 0.04015 4.23664 R27 4.75223 0.00003 0.00000 0.11225 0.11231 4.86454 R28 4.88805 0.00015 0.00000 0.07175 0.07156 4.95961 R29 2.00486 0.00109 0.00000 0.00684 0.00693 2.01179 R30 2.59189 0.00014 0.00000 -0.00042 -0.00112 2.59077 R31 2.01097 -0.00041 0.00000 -0.00161 -0.00148 2.00949 A1 2.12897 -0.00060 0.00000 -0.00098 -0.00084 2.12813 A2 1.86361 0.00023 0.00000 -0.00229 -0.00283 1.86078 A3 2.29060 0.00037 0.00000 0.00325 0.00340 2.29400 A4 2.14124 -0.00083 0.00000 -0.00127 -0.00016 2.14109 A5 1.29372 0.00028 0.00000 -0.05134 -0.05051 1.24322 A6 1.85421 0.00121 0.00000 0.00323 0.00247 1.85669 A7 2.28744 -0.00038 0.00000 -0.00158 -0.00207 2.28538 A8 1.92124 -0.00045 0.00000 0.00441 0.00441 1.92565 A9 1.86392 -0.00016 0.00000 -0.00386 -0.00323 1.86069 A10 1.95085 -0.00082 0.00000 -0.00311 -0.00378 1.94707 A11 1.84807 0.00027 0.00000 -0.00122 -0.00150 1.84656 A12 1.85760 -0.00015 0.00000 -0.00121 -0.00121 1.85639 A13 1.93814 -0.00018 0.00000 -0.00446 -0.00447 1.93367 A14 1.85212 0.00111 0.00000 0.00159 0.00159 1.85371 A15 1.88137 0.00047 0.00000 0.01769 0.01648 1.89785 A16 2.11477 0.00005 0.00000 -0.02023 -0.02056 2.09421 A17 0.88082 -0.00083 0.00000 -0.01664 -0.01672 0.86411 A18 1.35387 0.00065 0.00000 0.02079 0.02112 1.37499 A19 2.08034 0.00120 0.00000 0.00705 0.00717 2.08751 A20 2.10045 0.00005 0.00000 0.00033 0.00054 2.10099 A21 2.07887 -0.00117 0.00000 -0.00557 -0.00598 2.07289 A22 2.08607 0.00031 0.00000 0.00014 0.00007 2.08614 A23 2.07415 -0.00081 0.00000 0.00456 0.00454 2.07869 A24 2.09401 0.00068 0.00000 -0.00243 -0.00247 2.09154 A25 2.08132 -0.00007 0.00000 -0.00024 -0.00055 2.08077 A26 2.03434 0.00066 0.00000 -0.01175 -0.01173 2.02260 A27 1.70453 -0.00239 0.00000 -0.01075 -0.01054 1.69400 A28 2.12500 -0.00210 0.00000 -0.01484 -0.01520 2.10981 A29 2.08380 -0.00011 0.00000 0.01276 0.01306 2.09686 A30 1.65234 0.00150 0.00000 0.00809 0.00766 1.65999 A31 1.54398 0.00108 0.00000 0.02550 0.02566 1.56964 A32 1.42195 -0.00014 0.00000 -0.00968 -0.00975 1.41220 A33 2.09334 -0.00096 0.00000 0.00194 0.00200 2.09534 A34 2.01954 0.00076 0.00000 -0.00188 -0.00238 2.01717 A35 1.73738 -0.00001 0.00000 0.00094 0.00111 1.73849 A36 2.16973 -0.00005 0.00000 -0.00863 -0.00915 2.16058 A37 2.09654 -0.00004 0.00000 -0.00179 -0.00123 2.09530 A38 1.63856 0.00077 0.00000 -0.01632 -0.01695 1.62161 A39 1.45953 0.00075 0.00000 -0.02662 -0.02655 1.43298 A40 1.44603 -0.00012 0.00000 0.04036 0.04039 1.48642 A41 1.70941 0.00046 0.00000 0.02002 0.01997 1.72938 A42 1.60301 -0.00007 0.00000 0.02829 0.02836 1.63138 A43 2.10412 -0.00045 0.00000 -0.00352 -0.00382 2.10030 A44 1.88433 0.00021 0.00000 0.00145 0.00130 1.88563 A45 1.86247 -0.00116 0.00000 0.01212 0.01142 1.87389 A46 1.23443 0.00088 0.00000 -0.01514 -0.01482 1.21961 A47 2.26219 -0.00086 0.00000 0.00949 0.00848 2.27067 A48 2.22064 0.00015 0.00000 -0.00754 -0.00736 2.21328 A49 1.64360 0.00040 0.00000 -0.00459 -0.00527 1.63833 A50 1.45960 0.00043 0.00000 -0.01864 -0.01907 1.44053 A51 1.88634 -0.00102 0.00000 -0.00105 -0.00073 1.88561 A52 2.08117 0.00014 0.00000 -0.01101 -0.01186 2.06931 A53 0.82797 -0.00014 0.00000 -0.00170 -0.00168 0.82629 A54 0.94100 0.00004 0.00000 -0.00108 -0.00118 0.93981 A55 1.65410 -0.00141 0.00000 -0.05947 -0.05979 1.59431 A56 2.31362 -0.00004 0.00000 0.06120 0.06139 2.37500 A57 1.88233 -0.00065 0.00000 -0.02196 -0.02260 1.85972 A58 2.30502 -0.00075 0.00000 -0.03249 -0.03367 2.27136 A59 1.38500 -0.00017 0.00000 0.05875 0.05926 1.44426 A60 2.20448 0.00113 0.00000 0.00125 0.00170 2.20618 D1 3.00542 0.00135 0.00000 0.06696 0.06722 3.07264 D2 -0.13754 0.00074 0.00000 0.04605 0.04602 -0.09152 D3 -1.88084 0.00099 0.00000 -0.06297 -0.06220 -1.94303 D4 -2.27202 0.00088 0.00000 -0.06582 -0.06522 -2.33723 D5 2.81342 -0.00020 0.00000 -0.06625 -0.06589 2.74753 D6 0.04802 -0.00002 0.00000 -0.04145 -0.04127 0.00674 D7 1.25922 0.00030 0.00000 -0.08656 -0.08620 1.17301 D8 0.86804 0.00019 0.00000 -0.08941 -0.08922 0.77881 D9 -0.32971 -0.00090 0.00000 -0.08984 -0.08990 -0.41961 D10 -3.09512 -0.00072 0.00000 -0.06503 -0.06528 3.12279 D11 -2.99634 -0.00082 0.00000 -0.01711 -0.01764 -3.01398 D12 1.75531 -0.00169 0.00000 -0.07498 -0.07611 1.67920 D13 0.16827 -0.00094 0.00000 -0.03263 -0.03293 0.13534 D14 -1.94195 -0.00122 0.00000 -0.08861 -0.09000 -2.03195 D15 1.78948 0.00021 0.00000 -0.01927 -0.01983 1.76965 D16 2.17291 0.00017 0.00000 -0.03483 -0.03555 2.13736 D17 -0.13579 0.00097 0.00000 0.00617 0.00643 -0.12937 D18 -2.81863 0.00019 0.00000 0.02603 0.02564 -2.79299 D19 -1.32642 0.00009 0.00000 -0.03660 -0.03691 -1.36333 D20 -0.94299 0.00004 0.00000 -0.05216 -0.05263 -0.99563 D21 3.03149 0.00084 0.00000 -0.01117 -0.01065 3.02084 D22 0.34865 0.00006 0.00000 0.00870 0.00856 0.35721 D23 -2.64435 -0.00004 0.00000 0.05589 0.05625 -2.58809 D24 -2.23489 -0.00055 0.00000 0.05259 0.05097 -2.18392 D25 -2.69714 0.00007 0.00000 0.01508 0.01569 -2.68145 D26 -0.63075 -0.00024 0.00000 0.05054 0.05062 -0.58013 D27 -0.22129 -0.00075 0.00000 0.04725 0.04533 -0.17596 D28 -0.68355 -0.00013 0.00000 0.00974 0.01006 -0.67349 D29 2.71664 0.00066 0.00000 -0.04366 -0.04435 2.67228 D30 -0.82739 0.00005 0.00000 -0.04859 -0.04885 -0.87624 D31 0.96884 0.00002 0.00000 -0.02541 -0.02548 0.94336 D32 0.90555 0.00043 0.00000 -0.00068 -0.00159 0.90395 D33 -1.54328 0.00021 0.00000 -0.05056 -0.05098 -1.59426 D34 1.19588 -0.00040 0.00000 -0.05549 -0.05547 1.14040 D35 2.99211 -0.00043 0.00000 -0.03231 -0.03211 2.96000 D36 2.92882 -0.00001 0.00000 -0.00758 -0.00822 2.92060 D37 -2.81736 -0.00002 0.00000 -0.02330 -0.02306 -2.84042 D38 0.75456 -0.00114 0.00000 -0.02830 -0.02813 0.72642 D39 -1.07620 0.00030 0.00000 -0.02025 -0.02046 -1.09666 D40 -0.93088 -0.00021 0.00000 0.00090 0.00071 -0.93017 D41 1.45417 -0.00038 0.00000 -0.02052 -0.02029 1.43388 D42 -1.25710 -0.00150 0.00000 -0.02552 -0.02536 -1.28246 D43 -3.08786 -0.00005 0.00000 -0.01747 -0.01768 -3.10554 D44 -2.94254 -0.00056 0.00000 0.00368 0.00348 -2.93905 D45 -2.04649 -0.00001 0.00000 0.04595 0.04559 -2.00090 D46 -1.51381 -0.00012 0.00000 0.03537 0.03526 -1.47854 D47 2.31800 -0.00048 0.00000 0.01953 0.01891 2.33692 D48 -1.31139 -0.00090 0.00000 0.01341 0.01225 -1.29914 D49 0.57754 0.00033 0.00000 -0.01170 -0.01148 0.56606 D50 1.11022 0.00021 0.00000 -0.02228 -0.02180 1.08842 D51 -1.34115 -0.00014 0.00000 -0.03811 -0.03815 -1.37931 D52 1.31263 -0.00056 0.00000 -0.04424 -0.04482 1.26782 D53 -0.00007 -0.00027 0.00000 0.00756 0.00759 0.00751 D54 -2.88551 -0.00115 0.00000 -0.00191 -0.00156 -2.88708 D55 2.91107 0.00010 0.00000 0.01635 0.01619 2.92726 D56 0.02563 -0.00078 0.00000 0.00687 0.00704 0.03267 D57 -2.75966 -0.00192 0.00000 0.00352 0.00350 -2.75616 D58 -0.06065 -0.00057 0.00000 0.00248 0.00250 -0.05815 D59 1.75229 -0.00001 0.00000 0.01131 0.01137 1.76366 D60 1.32368 -0.00009 0.00000 0.00434 0.00462 1.32830 D61 0.61509 -0.00245 0.00000 -0.00627 -0.00605 0.60904 D62 -2.96908 -0.00110 0.00000 -0.00730 -0.00706 -2.97614 D63 -1.15614 -0.00054 0.00000 0.00152 0.00181 -1.15433 D64 -1.58475 -0.00062 0.00000 -0.00545 -0.00494 -1.58969 D65 -0.61220 0.00054 0.00000 0.01614 0.01591 -0.59629 D66 2.94963 0.00101 0.00000 0.02125 0.02082 2.97045 D67 1.19157 0.00080 0.00000 0.00772 0.00732 1.19889 D68 1.59000 0.00069 0.00000 -0.01038 -0.01084 1.57915 D69 2.78673 -0.00028 0.00000 0.00623 0.00635 2.79308 D70 0.06538 0.00019 0.00000 0.01134 0.01125 0.07664 D71 -1.69268 -0.00002 0.00000 -0.00219 -0.00224 -1.69492 D72 -1.29425 -0.00014 0.00000 -0.02029 -0.02041 -1.31466 D73 0.74758 0.00111 0.00000 -0.04065 -0.04090 0.70667 D74 -1.19903 0.00102 0.00000 -0.05303 -0.05336 -1.25239 D75 2.84853 0.00092 0.00000 -0.04112 -0.04177 2.80676 D76 0.90192 0.00083 0.00000 -0.05350 -0.05423 0.84769 D77 -0.92951 -0.00064 0.00000 -0.05121 -0.05149 -0.98099 D78 -0.39357 -0.00025 0.00000 0.00659 0.00653 -0.38704 D79 0.99927 -0.00171 0.00000 -0.05838 -0.05842 0.94084 D80 -3.04560 0.00017 0.00000 -0.04949 -0.04978 -3.09538 D81 -2.50966 0.00056 0.00000 0.00830 0.00824 -2.50143 D82 -1.11683 -0.00090 0.00000 -0.05667 -0.05671 -1.17354 D83 0.05320 -0.00058 0.00000 0.02132 0.02111 0.07431 D84 -0.88958 -0.00092 0.00000 0.01621 0.01666 -0.87293 D85 -1.70419 -0.00038 0.00000 0.03551 0.03602 -1.66816 D86 -1.65542 0.00012 0.00000 0.06361 0.06289 -1.59253 D87 2.69472 -0.00013 0.00000 -0.00453 -0.00467 2.69005 D88 1.87565 -0.00046 0.00000 0.04936 0.04895 1.92459 D89 0.93286 -0.00079 0.00000 0.04425 0.04449 0.97735 D90 0.11826 -0.00025 0.00000 0.06355 0.06386 0.18212 D91 0.16702 0.00025 0.00000 0.09165 0.09072 0.25775 D92 -1.76602 -0.00001 0.00000 0.02351 0.02316 -1.74286 D93 1.94162 -0.00099 0.00000 0.06917 0.06905 2.01067 D94 0.99883 -0.00133 0.00000 0.06405 0.06460 1.06343 D95 0.18423 -0.00079 0.00000 0.08336 0.08396 0.26819 D96 0.23300 -0.00029 0.00000 0.11146 0.11083 0.34383 D97 -1.70005 -0.00055 0.00000 0.04332 0.04327 -1.65678 D98 -2.67977 -0.00022 0.00000 0.04694 0.04659 -2.63318 D99 2.66063 -0.00056 0.00000 0.04182 0.04214 2.70276 D100 1.84603 -0.00001 0.00000 0.06112 0.06150 1.90753 D101 1.89479 0.00049 0.00000 0.08922 0.08837 1.98316 D102 -0.03826 0.00023 0.00000 0.02109 0.02081 -0.01745 Item Value Threshold Converged? Maximum Force 0.021122 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.214086 0.001800 NO RMS Displacement 0.040326 0.001200 NO Predicted change in Energy=-1.190846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987536 -0.336325 2.629495 2 6 0 2.123255 1.808295 3.424849 3 8 0 1.653744 0.999824 2.390988 4 8 0 1.852313 2.965948 3.510254 5 8 0 1.628615 -1.208857 1.914003 6 6 0 4.656789 1.414343 1.960661 7 6 0 4.711107 -0.101418 1.641410 8 1 0 3.732350 1.846853 1.612447 9 1 0 5.455125 1.918512 1.427400 10 1 0 3.862900 -0.407346 1.047650 11 1 0 5.592977 -0.308653 1.044220 12 6 0 5.603194 -0.517883 3.927465 13 1 0 5.994228 -1.212686 4.645497 14 6 0 5.649637 0.855018 4.197211 15 1 0 6.082451 1.198925 5.116928 16 6 0 4.832941 -0.958150 2.888491 17 1 0 4.658295 -2.010464 2.753969 18 6 0 4.892448 1.710317 3.437311 19 1 0 4.791577 2.740200 3.725711 20 6 0 2.832806 -0.351038 3.844796 21 1 0 2.918446 -1.236523 4.429551 22 6 0 2.965240 0.940414 4.285472 23 1 0 3.159414 1.249684 5.284181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291376 0.000000 3 O 1.397711 1.393892 0.000000 4 O 3.420384 1.192000 2.271086 0.000000 5 O 1.184088 3.410357 2.259739 4.475160 0.000000 6 C 3.261455 2.952599 3.061909 3.560029 4.006644 7 C 2.906774 3.677586 3.334977 4.590645 3.286714 8 H 2.974059 2.423938 2.375749 2.896306 3.722096 9 H 4.307377 3.886298 4.027777 4.291347 4.965823 10 H 2.454438 3.685987 2.943646 4.635298 2.526859 11 H 3.938663 4.710396 4.363880 5.549496 4.157289 12 C 3.845865 4.215887 4.501372 5.136171 4.508742 13 H 4.570105 5.059718 5.368223 5.992097 5.149724 14 C 4.157886 3.733718 4.387547 4.398591 5.063717 15 H 5.031167 4.348528 5.204213 4.857761 5.991060 16 C 2.924052 3.909386 3.766758 4.966818 3.358599 17 H 3.154551 4.632433 4.268597 5.762828 3.244546 18 C 3.644150 2.770954 3.476894 3.290038 4.636233 19 H 4.304572 2.842342 3.828366 2.955784 5.374167 20 C 1.480424 2.311393 2.308370 3.475008 2.431850 21 H 2.217465 3.303434 3.279704 4.431987 2.827085 22 C 2.308296 1.484193 2.304912 2.437695 3.468400 23 H 3.306975 2.200634 3.271091 2.793008 4.443632 6 7 8 9 10 6 C 0.000000 7 C 1.549969 0.000000 8 H 1.078381 2.180497 0.000000 9 H 1.084386 2.163210 1.734166 0.000000 10 H 2.186869 1.079629 2.327541 2.844117 0.000000 11 H 2.164492 1.085024 2.903622 2.264088 1.732893 12 C 2.915046 2.489037 3.801492 3.494033 3.366626 13 H 3.987276 3.450486 4.865827 4.522298 4.258596 14 C 2.510129 2.885780 3.367600 2.973333 3.834804 15 H 3.470005 3.956096 4.268978 3.811031 4.905663 16 C 2.553550 1.517907 3.272252 3.285891 2.152454 17 H 3.515486 2.210211 4.127874 4.222745 2.472684 18 C 1.524346 2.557446 2.166702 2.097544 3.354839 19 H 2.211667 3.524994 2.527038 2.529368 4.235740 20 C 3.161242 2.906069 3.259339 4.227437 2.981324 21 H 4.018002 3.503687 4.255082 5.040029 3.607877 22 C 2.913880 3.335346 2.924920 3.914688 3.620185 23 H 3.648977 4.183659 3.763841 4.537883 4.603133 11 12 13 14 15 11 H 0.000000 12 C 2.890844 0.000000 13 H 3.734632 1.072954 0.000000 14 C 3.361353 1.399920 2.143619 0.000000 15 H 4.370277 2.142881 2.458841 1.073070 0.000000 16 C 2.097817 1.366233 2.121426 2.380613 3.343677 17 H 2.587089 2.120784 2.449295 3.358079 4.232254 18 C 3.208406 2.389621 3.349266 1.371977 2.121024 19 H 4.138616 3.363708 4.232929 2.124262 2.444866 20 C 3.932375 2.776639 3.373152 3.084364 3.818494 21 H 4.412994 2.824253 3.083446 3.447887 4.051520 22 C 4.355558 3.035392 3.733662 2.687205 3.236533 23 H 5.131073 3.307118 3.808852 2.745628 2.928257 16 17 18 19 20 16 C 0.000000 17 H 1.075157 0.000000 18 C 2.724970 3.790250 0.000000 19 H 3.792155 4.850861 1.074248 0.000000 20 C 2.298619 2.697409 2.942339 3.661519 0.000000 21 H 2.473388 2.536461 3.683082 4.451779 1.064592 22 C 3.007393 3.730901 2.241932 2.624513 1.370979 23 H 3.662588 4.390579 2.574202 2.704519 2.177340 21 22 23 21 H 0.000000 22 C 2.182202 0.000000 23 H 2.640016 1.063377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279583 1.251877 -0.247163 2 6 0 -1.589544 -1.016940 -0.164717 3 8 0 -1.960297 0.208471 0.386501 4 8 0 -2.127824 -2.040981 0.122439 5 8 0 -1.491074 2.387316 0.013827 6 6 0 0.774542 -0.543862 1.539729 7 6 0 1.166317 0.935037 1.291186 8 1 0 -0.262373 -0.623298 1.825041 9 1 0 1.355007 -0.930375 2.370127 10 1 0 0.357664 1.602892 1.547406 11 1 0 1.996454 1.197641 1.938634 12 6 0 2.393329 0.231881 -0.757062 13 1 0 3.025452 0.497194 -1.582447 14 6 0 2.128195 -1.117454 -0.494814 15 1 0 2.565831 -1.873285 -1.118251 16 6 0 1.641283 1.183916 -0.128852 17 1 0 1.719186 2.214868 -0.423865 18 6 0 1.099217 -1.442890 0.352309 19 1 0 0.779823 -2.464527 0.443150 20 6 0 -0.321852 0.624245 -1.185505 21 1 0 0.048485 1.170187 -2.021061 22 6 0 -0.464191 -0.736027 -1.090729 23 1 0 -0.238254 -1.448443 -1.847159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098820 0.8972302 0.6852186 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5212550631 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602617364 A.U. after 15 cycles Convg = 0.5603D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005085961 0.009702458 0.008858318 2 6 -0.000511212 0.000302075 0.000455613 3 8 -0.002421008 0.002496715 -0.000473735 4 8 0.000870262 -0.002083356 -0.001060800 5 8 -0.005088530 -0.010872632 -0.007994765 6 6 -0.000401289 0.003400023 0.003253593 7 6 -0.001649690 -0.003131249 -0.001798888 8 1 0.001393270 0.000506416 -0.000151411 9 1 -0.000054965 -0.000400714 -0.000393593 10 1 0.000665071 -0.000458357 -0.000081689 11 1 0.000414764 0.000174280 0.000347401 12 6 0.000213331 0.000989638 -0.000059542 13 1 -0.000640904 0.000281603 0.000647544 14 6 -0.000323092 0.000677079 -0.000702272 15 1 0.000027885 -0.000102133 0.000086522 16 6 0.002295073 -0.000936259 -0.002856168 17 1 -0.000442177 0.000940400 0.000828952 18 6 0.002232732 -0.000438379 0.000683279 19 1 -0.000123168 -0.000245281 0.000666356 20 6 0.001544501 -0.002948454 0.002015546 21 1 -0.000885691 0.001082680 -0.000687784 22 6 -0.005482249 0.000925236 -0.001477280 23 1 0.003281126 0.000138211 -0.000105196 ------------------------------------------------------------------- Cartesian Forces: Max 0.010872632 RMS 0.002833281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014385151 RMS 0.001347189 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04413 -0.00372 0.00051 0.00487 0.00667 Eigenvalues --- 0.00962 0.01106 0.01236 0.01534 0.01572 Eigenvalues --- 0.01652 0.01671 0.02165 0.02307 0.02546 Eigenvalues --- 0.02711 0.03360 0.03505 0.03545 0.04302 Eigenvalues --- 0.04712 0.05039 0.05481 0.06312 0.06406 Eigenvalues --- 0.07128 0.07532 0.08385 0.08567 0.09421 Eigenvalues --- 0.12551 0.13823 0.14287 0.14402 0.16922 Eigenvalues --- 0.18072 0.18976 0.20571 0.20867 0.22344 Eigenvalues --- 0.23063 0.24996 0.25721 0.28954 0.30547 Eigenvalues --- 0.30778 0.31544 0.32842 0.33800 0.39696 Eigenvalues --- 0.40146 0.40240 0.40421 0.40843 0.42883 Eigenvalues --- 0.43912 0.48588 0.52227 0.57522 0.70006 Eigenvalues --- 0.78683 0.84318 1.61806 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43791 -0.39940 -0.27470 -0.27090 -0.25104 R27 D57 D38 D69 D42 1 -0.21915 0.13361 0.13075 -0.12726 0.11982 RFO step: Lambda0=1.088696014D-04 Lambda=-3.73893093D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.02329380 RMS(Int)= 0.00042285 Iteration 2 RMS(Cart)= 0.00035642 RMS(Int)= 0.00020259 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64129 0.00304 0.00000 0.00326 0.00329 2.64458 R2 2.23760 0.01439 0.00000 0.02710 0.02710 2.26470 R3 2.79760 0.00031 0.00000 -0.00009 -0.00002 2.79757 R4 2.63407 0.00063 0.00000 0.00120 0.00116 2.63524 R5 2.25255 -0.00115 0.00000 0.00284 0.00259 2.25515 R6 4.58058 0.00096 0.00000 0.15339 0.15374 4.73432 R7 2.80472 -0.00001 0.00000 0.00162 0.00144 2.80616 R8 5.47323 -0.00130 0.00000 0.20489 0.20486 5.67809 R9 2.03785 -0.00063 0.00000 0.00137 0.00164 2.03949 R10 2.04919 -0.00003 0.00000 0.00000 0.00000 2.04920 R11 2.88060 -0.00231 0.00000 -0.00417 -0.00389 2.87670 R12 2.04020 -0.00035 0.00000 -0.00100 -0.00100 2.03920 R13 2.05040 0.00011 0.00000 0.00032 0.00032 2.05072 R14 2.86843 -0.00062 0.00000 -0.00114 -0.00114 2.86729 R15 5.52730 0.00022 0.00000 0.08140 0.08116 5.60846 R16 2.02759 0.00002 0.00000 0.00026 0.00026 2.02785 R17 2.64547 0.00114 0.00000 -0.00177 -0.00176 2.64370 R18 2.58181 0.00213 0.00000 0.00411 0.00409 2.58590 R19 2.02781 0.00005 0.00000 0.00012 0.00012 2.02793 R20 2.59266 -0.00126 0.00000 0.00007 0.00009 2.59275 R21 2.03175 -0.00159 0.00000 -0.00102 -0.00089 2.03086 R22 4.34376 0.00131 0.00000 0.00255 0.00237 4.34613 R23 4.67403 0.00041 0.00000 -0.01045 -0.01038 4.66365 R24 5.09736 0.00080 0.00000 -0.00253 -0.00256 5.09480 R25 2.03003 -0.00044 0.00000 0.00349 0.00378 2.03381 R26 4.23664 0.00076 0.00000 -0.02404 -0.02433 4.21230 R27 4.86454 -0.00058 0.00000 -0.04467 -0.04456 4.81998 R28 4.95961 0.00054 0.00000 -0.03074 -0.03091 4.92870 R29 2.01179 -0.00173 0.00000 -0.00305 -0.00289 2.00890 R30 2.59077 0.00128 0.00000 0.00256 0.00256 2.59333 R31 2.00949 0.00069 0.00000 0.00083 0.00100 2.01049 A1 2.12813 0.00023 0.00000 -0.00063 -0.00069 2.12744 A2 1.86078 0.00004 0.00000 0.00521 0.00522 1.86600 A3 2.29400 -0.00026 0.00000 -0.00426 -0.00431 2.28969 A4 2.14109 -0.00006 0.00000 0.00070 0.00071 2.14179 A5 1.24322 0.00193 0.00000 -0.01521 -0.01470 1.22852 A6 1.85669 0.00045 0.00000 0.00027 0.00029 1.85698 A7 2.28538 -0.00039 0.00000 -0.00095 -0.00098 2.28440 A8 1.92565 -0.00072 0.00000 -0.00399 -0.00403 1.92163 A9 1.86069 0.00003 0.00000 0.00329 0.00314 1.86383 A10 1.94707 0.00065 0.00000 0.01155 0.01192 1.95899 A11 1.84656 -0.00014 0.00000 -0.00318 -0.00321 1.84336 A12 1.85639 0.00016 0.00000 0.00166 0.00166 1.85805 A13 1.93367 -0.00020 0.00000 0.00146 0.00146 1.93513 A14 1.85371 -0.00046 0.00000 0.00279 0.00279 1.85650 A15 1.89785 -0.00018 0.00000 -0.03788 -0.03808 1.85977 A16 2.09421 -0.00029 0.00000 -0.05130 -0.05113 2.04308 A17 0.86411 -0.00020 0.00000 -0.02315 -0.02283 0.84127 A18 1.37499 -0.00021 0.00000 -0.02814 -0.02823 1.34675 A19 2.08751 -0.00179 0.00000 -0.00464 -0.00472 2.08279 A20 2.10099 -0.00084 0.00000 -0.00203 -0.00205 2.09894 A21 2.07289 0.00252 0.00000 0.00381 0.00378 2.07668 A22 2.08614 -0.00045 0.00000 -0.00031 -0.00036 2.08578 A23 2.07869 0.00056 0.00000 -0.00306 -0.00305 2.07564 A24 2.09154 -0.00026 0.00000 0.00160 0.00158 2.09312 A25 2.08077 0.00201 0.00000 -0.00170 -0.00165 2.07911 A26 2.02260 -0.00153 0.00000 0.01167 0.01172 2.03432 A27 1.69400 0.00171 0.00000 -0.00933 -0.00926 1.68474 A28 2.10981 0.00069 0.00000 -0.01451 -0.01467 2.09513 A29 2.09686 -0.00029 0.00000 -0.00675 -0.00686 2.09000 A30 1.65999 -0.00228 0.00000 0.00395 0.00383 1.66382 A31 1.56964 -0.00128 0.00000 0.01860 0.01858 1.58821 A32 1.41220 -0.00013 0.00000 -0.01488 -0.01466 1.39754 A33 2.09534 0.00018 0.00000 -0.00399 -0.00389 2.09145 A34 2.01717 -0.00062 0.00000 0.00025 0.00038 2.01755 A35 1.73849 0.00024 0.00000 0.01965 0.01961 1.75810 A36 2.16058 0.00047 0.00000 0.02626 0.02580 2.18638 A37 2.09530 0.00064 0.00000 0.00004 -0.00018 2.09512 A38 1.62161 -0.00071 0.00000 -0.00429 -0.00435 1.61726 A39 1.43298 -0.00057 0.00000 -0.02185 -0.02191 1.41107 A40 1.48642 -0.00010 0.00000 0.00553 0.00573 1.49215 A41 1.72938 -0.00006 0.00000 0.03270 0.03280 1.76218 A42 1.63138 0.00085 0.00000 0.04326 0.04340 1.67477 A43 2.10030 -0.00035 0.00000 -0.00747 -0.00763 2.09267 A44 1.88563 -0.00019 0.00000 -0.00486 -0.00496 1.88068 A45 1.87389 0.00084 0.00000 -0.00169 -0.00186 1.87203 A46 1.21961 -0.00047 0.00000 -0.01811 -0.01787 1.20174 A47 2.27067 0.00025 0.00000 -0.00495 -0.00552 2.26514 A48 2.21328 0.00022 0.00000 0.00267 0.00268 2.21596 A49 1.63833 0.00023 0.00000 0.00550 0.00547 1.64380 A50 1.44053 0.00029 0.00000 -0.00956 -0.00956 1.43097 A51 1.88561 0.00041 0.00000 0.00252 0.00260 1.88821 A52 2.06931 0.00010 0.00000 0.00568 0.00558 2.07489 A53 0.82629 -0.00045 0.00000 -0.00884 -0.00883 0.81746 A54 0.93981 -0.00063 0.00000 -0.00553 -0.00536 0.93446 A55 1.59431 0.00161 0.00000 -0.02085 -0.02085 1.57346 A56 2.37500 -0.00140 0.00000 0.00151 0.00043 2.37543 A57 1.85972 0.00091 0.00000 -0.00210 -0.00242 1.85731 A58 2.27136 0.00081 0.00000 -0.00055 -0.00102 2.27034 A59 1.44426 -0.00080 0.00000 -0.00062 -0.00024 1.44401 A60 2.20618 -0.00053 0.00000 -0.00165 -0.00167 2.20451 D1 3.07264 -0.00065 0.00000 -0.01337 -0.01332 3.05932 D2 -0.09152 -0.00016 0.00000 -0.00044 -0.00041 -0.09192 D3 -1.94303 -0.00058 0.00000 -0.01413 -0.01402 -1.95705 D4 -2.33723 -0.00039 0.00000 -0.01862 -0.01871 -2.35594 D5 2.74753 -0.00040 0.00000 -0.02480 -0.02455 2.72298 D6 0.00674 0.00025 0.00000 -0.00391 -0.00388 0.00286 D7 1.17301 -0.00002 0.00000 0.00059 0.00064 1.17366 D8 0.77881 0.00017 0.00000 -0.00390 -0.00405 0.77476 D9 -0.41961 0.00016 0.00000 -0.01008 -0.00989 -0.42950 D10 3.12279 0.00082 0.00000 0.01081 0.01078 3.13356 D11 -3.01398 0.00043 0.00000 0.00692 0.00680 -3.00718 D12 1.67920 0.00020 0.00000 -0.02511 -0.02529 1.65391 D13 0.13534 0.00006 0.00000 0.00413 0.00406 0.13941 D14 -2.03195 -0.00006 0.00000 -0.03366 -0.03336 -2.06531 D15 1.76965 0.00114 0.00000 -0.00696 -0.00722 1.76243 D16 2.13736 0.00100 0.00000 -0.01052 -0.01096 2.12640 D17 -0.12937 0.00001 0.00000 -0.00719 -0.00714 -0.13651 D18 -2.79299 0.00021 0.00000 -0.01830 -0.01837 -2.81136 D19 -1.36333 0.00072 0.00000 -0.01007 -0.01027 -1.37360 D20 -0.99563 0.00058 0.00000 -0.01364 -0.01401 -1.00964 D21 3.02084 -0.00040 0.00000 -0.01031 -0.01019 3.01065 D22 0.35721 -0.00021 0.00000 -0.02141 -0.02143 0.33579 D23 -2.58809 -0.00049 0.00000 0.00982 0.00925 -2.57884 D24 -2.18392 -0.00053 0.00000 -0.01441 -0.01373 -2.19765 D25 -2.68145 -0.00026 0.00000 -0.00251 -0.00257 -2.68402 D26 -0.58013 -0.00030 0.00000 0.01386 0.01345 -0.56668 D27 -0.17596 -0.00035 0.00000 -0.01037 -0.00953 -0.18549 D28 -0.67349 -0.00007 0.00000 0.00153 0.00163 -0.67186 D29 2.67228 -0.00071 0.00000 0.02829 0.02807 2.70036 D30 -0.87624 -0.00006 0.00000 0.01886 0.01875 -0.85749 D31 0.94336 -0.00007 0.00000 0.02238 0.02229 0.96565 D32 0.90395 -0.00040 0.00000 0.04315 0.04360 0.94756 D33 -1.59426 -0.00043 0.00000 0.03617 0.03598 -1.55828 D34 1.14040 0.00022 0.00000 0.02674 0.02666 1.16706 D35 2.96000 0.00021 0.00000 0.03026 0.03020 2.99020 D36 2.92060 -0.00012 0.00000 0.05104 0.05151 2.97211 D37 -2.84042 -0.00009 0.00000 0.01400 0.01409 -2.82633 D38 0.72642 -0.00046 0.00000 0.00782 0.00783 0.73425 D39 -1.09666 -0.00129 0.00000 0.01273 0.01276 -1.08390 D40 -0.93017 0.00032 0.00000 0.02725 0.02714 -0.90303 D41 1.43388 0.00008 0.00000 0.00976 0.00984 1.44372 D42 -1.28246 -0.00029 0.00000 0.00358 0.00358 -1.27888 D43 -3.10554 -0.00112 0.00000 0.00849 0.00851 -3.09703 D44 -2.93905 0.00049 0.00000 0.02300 0.02289 -2.91616 D45 -2.00090 -0.00058 0.00000 0.02152 0.02146 -1.97945 D46 -1.47854 -0.00047 0.00000 0.02885 0.02889 -1.44965 D47 2.33692 -0.00041 0.00000 0.00103 0.00088 2.33780 D48 -1.29914 -0.00088 0.00000 -0.04654 -0.04646 -1.34561 D49 0.56606 -0.00046 0.00000 0.00374 0.00368 0.56974 D50 1.08842 -0.00036 0.00000 0.01108 0.01111 1.09953 D51 -1.37931 -0.00030 0.00000 -0.01674 -0.01690 -1.39620 D52 1.26782 -0.00077 0.00000 -0.06432 -0.06424 1.20358 D53 0.00751 0.00042 0.00000 0.00385 0.00388 0.01139 D54 -2.88708 0.00114 0.00000 0.01158 0.01179 -2.87528 D55 2.92726 -0.00023 0.00000 -0.01077 -0.01088 2.91638 D56 0.03267 0.00049 0.00000 -0.00304 -0.00296 0.02971 D57 -2.75616 0.00049 0.00000 -0.01071 -0.01070 -2.76685 D58 -0.05815 0.00060 0.00000 0.00033 0.00039 -0.05777 D59 1.76366 -0.00057 0.00000 -0.00184 -0.00184 1.76181 D60 1.32830 -0.00028 0.00000 -0.00523 -0.00505 1.32326 D61 0.60904 0.00126 0.00000 0.00436 0.00454 0.61358 D62 -2.97614 0.00137 0.00000 0.01540 0.01563 -2.96052 D63 -1.15433 0.00020 0.00000 0.01323 0.01339 -1.14094 D64 -1.58969 0.00050 0.00000 0.00984 0.01019 -1.57949 D65 -0.59629 -0.00064 0.00000 -0.01128 -0.01133 -0.60762 D66 2.97045 -0.00102 0.00000 -0.00142 -0.00166 2.96879 D67 1.19889 -0.00076 0.00000 0.00838 0.00824 1.20714 D68 1.57915 -0.00040 0.00000 0.00546 0.00501 1.58416 D69 2.79308 0.00010 0.00000 -0.00324 -0.00310 2.78998 D70 0.07664 -0.00027 0.00000 0.00661 0.00657 0.08320 D71 -1.69492 -0.00001 0.00000 0.01641 0.01648 -1.67844 D72 -1.31466 0.00035 0.00000 0.01349 0.01324 -1.30142 D73 0.70667 -0.00319 0.00000 -0.02546 -0.02547 0.68121 D74 -1.25239 -0.00321 0.00000 -0.03284 -0.03290 -1.28529 D75 2.80676 -0.00128 0.00000 -0.02807 -0.02805 2.77871 D76 0.84769 -0.00129 0.00000 -0.03545 -0.03548 0.81221 D77 -0.98099 0.00061 0.00000 -0.03955 -0.03947 -1.02046 D78 -0.38704 0.00010 0.00000 -0.00234 -0.00222 -0.38926 D79 0.94084 0.00129 0.00000 -0.03539 -0.03529 0.90555 D80 -3.09538 0.00054 0.00000 -0.03765 -0.03766 -3.13304 D81 -2.50143 0.00003 0.00000 -0.00044 -0.00041 -2.50184 D82 -1.17354 0.00122 0.00000 -0.03348 -0.03348 -1.20703 D83 0.07431 -0.00019 0.00000 0.00663 0.00657 0.08088 D84 -0.87293 -0.00102 0.00000 -0.01673 -0.01681 -0.88973 D85 -1.66816 -0.00094 0.00000 0.00042 0.00049 -1.66767 D86 -1.59253 -0.00128 0.00000 0.01774 0.01780 -1.57473 D87 2.69005 -0.00016 0.00000 0.02157 0.02156 2.71160 D88 1.92459 0.00002 0.00000 0.04088 0.04083 1.96543 D89 0.97735 -0.00081 0.00000 0.01752 0.01746 0.99481 D90 0.18212 -0.00073 0.00000 0.03467 0.03475 0.21687 D91 0.25775 -0.00108 0.00000 0.05199 0.05206 0.30981 D92 -1.74286 0.00005 0.00000 0.05582 0.05582 -1.68704 D93 2.01067 0.00103 0.00000 0.06189 0.06174 2.07241 D94 1.06343 0.00020 0.00000 0.03852 0.03836 1.10179 D95 0.26819 0.00028 0.00000 0.05568 0.05566 0.32386 D96 0.34383 -0.00006 0.00000 0.07300 0.07297 0.41680 D97 -1.65678 0.00106 0.00000 0.07683 0.07673 -1.58005 D98 -2.63318 0.00070 0.00000 0.03244 0.03238 -2.60080 D99 2.70276 -0.00013 0.00000 0.00908 0.00900 2.71177 D100 1.90753 -0.00005 0.00000 0.02623 0.02630 1.93383 D101 1.98316 -0.00040 0.00000 0.04355 0.04361 2.02677 D102 -0.01745 0.00073 0.00000 0.04738 0.04737 0.02992 Item Value Threshold Converged? Maximum Force 0.014385 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.134847 0.001800 NO RMS Displacement 0.023420 0.001200 NO Predicted change in Energy=-7.767230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.972302 -0.310249 2.619932 2 6 0 2.111505 1.815644 3.459999 3 8 0 1.629065 1.030624 2.413269 4 8 0 1.833841 2.969875 3.581612 5 8 0 1.591558 -1.181071 1.889905 6 6 0 4.667036 1.403871 1.949375 7 6 0 4.722993 -0.119343 1.638842 8 1 0 3.753936 1.834930 1.568296 9 1 0 5.484435 1.892976 1.431173 10 1 0 3.872726 -0.428848 1.050876 11 1 0 5.603457 -0.328393 1.039905 12 6 0 5.612275 -0.503506 3.931746 13 1 0 5.999677 -1.187259 4.662449 14 6 0 5.641692 0.870170 4.195028 15 1 0 6.060203 1.222543 5.118226 16 6 0 4.848908 -0.963456 2.893367 17 1 0 4.682023 -2.019134 2.780941 18 6 0 4.876334 1.709825 3.425837 19 1 0 4.758910 2.741751 3.708062 20 6 0 2.835201 -0.353605 3.822073 21 1 0 2.907754 -1.249122 4.390308 22 6 0 2.972713 0.930935 4.285047 23 1 0 3.198846 1.219834 5.283693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290090 0.000000 3 O 1.399451 1.394506 0.000000 4 O 3.420997 1.193373 2.273248 0.000000 5 O 1.198430 3.422840 2.273084 4.488978 0.000000 6 C 3.263349 2.997045 3.095767 3.625405 4.017962 7 C 2.926650 3.725674 3.390361 4.654549 3.316049 8 H 2.980261 2.505292 2.424039 3.004715 3.724993 9 H 4.313053 3.936847 4.070877 4.371606 4.981434 10 H 2.467309 3.734101 3.003362 4.702446 2.544314 11 H 3.960064 4.758937 4.419146 5.616838 4.188663 12 C 3.873966 4.225682 4.530485 5.144273 4.560085 13 H 4.600084 5.057785 5.392594 5.983659 5.207548 14 C 4.163982 3.727789 4.393357 4.391444 5.091637 15 H 5.030096 4.323621 5.195056 4.824572 6.014001 16 C 2.962483 3.941807 3.817622 5.003540 3.415350 17 H 3.207616 4.666283 4.330907 5.800296 3.323743 18 C 3.628166 2.767064 3.468626 3.296780 4.637469 19 H 4.273630 2.815663 3.794782 2.936675 5.359696 20 C 1.480411 2.315269 2.314213 3.479377 2.442257 21 H 2.211512 3.300345 3.277342 4.428003 2.826485 22 C 2.305205 1.484956 2.306270 2.439084 3.479204 23 H 3.307747 2.205257 3.277094 2.796956 4.457074 6 7 8 9 10 6 C 0.000000 7 C 1.555551 0.000000 8 H 1.079251 2.182482 0.000000 9 H 1.084388 2.161561 1.736893 0.000000 10 H 2.190226 1.079098 2.325194 2.851859 0.000000 11 H 2.169046 1.085194 2.894805 2.258703 1.733679 12 C 2.908842 2.489139 3.808885 3.465882 3.366158 13 H 3.981288 3.451458 4.873475 4.493825 4.259410 14 C 2.505544 2.890887 3.375516 2.951230 3.834369 15 H 3.466325 3.961679 4.277369 3.791483 4.904639 16 C 2.555081 1.517305 3.284165 3.271256 2.152560 17 H 3.522597 2.217042 4.145559 4.215489 2.485377 18 C 1.522286 2.561781 2.173910 2.093327 3.349865 19 H 2.211638 3.531121 2.531974 2.535947 4.230681 20 C 3.154574 2.895709 3.273113 4.216867 2.960009 21 H 4.011433 3.484546 4.265109 5.026783 3.571530 22 C 2.923998 3.342000 2.967870 3.921590 3.622002 23 H 3.647894 4.171493 3.806658 4.529784 4.592277 11 12 13 14 15 11 H 0.000000 12 C 2.897152 0.000000 13 H 3.743991 1.073091 0.000000 14 C 3.375325 1.398988 2.140011 0.000000 15 H 4.387109 2.141873 2.453272 1.073132 0.000000 16 C 2.099518 1.368399 2.122265 2.384326 3.346016 17 H 2.595930 2.118218 2.443011 3.356886 4.227381 18 C 3.221136 2.386711 3.344280 1.372024 2.122067 19 H 4.154288 3.363029 4.229359 2.125855 2.447431 20 C 3.924836 2.783279 3.378627 3.084333 3.816398 21 H 4.397700 2.842650 3.104493 3.464672 4.071477 22 C 4.363219 3.024852 3.713717 2.671188 3.211202 23 H 5.117510 3.259187 3.744956 2.697213 2.866139 16 17 18 19 20 16 C 0.000000 17 H 1.074684 0.000000 18 C 2.725933 3.789299 0.000000 19 H 3.794785 4.850927 1.076248 0.000000 20 C 2.299875 2.696052 2.929329 3.646215 0.000000 21 H 2.467897 2.516150 3.682510 4.451888 1.063065 22 C 3.007590 3.726524 2.229055 2.608154 1.372333 23 H 3.633609 4.353676 2.550625 2.689358 2.178137 21 22 23 21 H 0.000000 22 C 2.183563 0.000000 23 H 2.641706 1.063904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285241 1.248243 -0.245575 2 6 0 -1.604101 -1.017746 -0.155401 3 8 0 -1.977325 0.210615 0.389099 4 8 0 -2.151639 -2.040455 0.124612 5 8 0 -1.505996 2.400123 0.000749 6 6 0 0.801078 -0.498741 1.555747 7 6 0 1.209518 0.972725 1.259598 8 1 0 -0.226026 -0.548210 1.883456 9 1 0 1.409072 -0.868705 2.373895 10 1 0 0.409445 1.655485 1.500793 11 1 0 2.047096 1.244190 1.893961 12 6 0 2.400317 0.179840 -0.777346 13 1 0 3.022384 0.405476 -1.622122 14 6 0 2.107049 -1.155192 -0.479263 15 1 0 2.515856 -1.935652 -1.091938 16 6 0 1.675252 1.169361 -0.171011 17 1 0 1.771226 2.184714 -0.509820 18 6 0 1.077939 -1.431551 0.385033 19 1 0 0.732231 -2.443668 0.505097 20 6 0 -0.319629 0.617433 -1.173632 21 1 0 0.036588 1.158806 -2.016324 22 6 0 -0.465578 -0.743046 -1.068308 23 1 0 -0.217809 -1.462651 -1.811727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084334 0.8885434 0.6784344 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4880552104 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602537897 A.U. after 13 cycles Convg = 0.9046D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004315628 -0.008589994 -0.006336912 2 6 -0.000449155 0.002945708 0.000494973 3 8 -0.000579375 -0.000170601 0.000107698 4 8 0.001752137 -0.004840191 -0.001712441 5 8 0.004119289 0.009607740 0.007587665 6 6 -0.000031979 0.000268939 0.001115486 7 6 -0.001530207 -0.002276683 -0.001196461 8 1 0.000770253 0.000819385 0.001567700 9 1 -0.000527061 0.000255617 -0.000524348 10 1 0.000286256 -0.000822085 -0.000131786 11 1 0.000219030 0.000387239 0.000388380 12 6 -0.000666137 0.000337116 0.000718795 13 1 -0.000215752 0.000061779 0.000207657 14 6 -0.000041426 -0.000848078 -0.000793115 15 1 0.000245415 -0.000001367 -0.000136990 16 6 0.002061746 0.000941495 -0.000975272 17 1 -0.000467387 0.000883433 -0.000415612 18 6 0.000822722 0.002705978 0.001180378 19 1 0.000271969 -0.001545879 0.000232194 20 6 0.000227473 -0.001791859 0.000185686 21 1 -0.000126124 0.000199349 0.000202110 22 6 -0.002979338 0.001341475 -0.001286421 23 1 0.001153279 0.000131485 -0.000479364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009607740 RMS 0.002387029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012912073 RMS 0.001102637 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04433 -0.00020 0.00082 0.00486 0.00678 Eigenvalues --- 0.00945 0.01109 0.01236 0.01531 0.01575 Eigenvalues --- 0.01656 0.01689 0.02161 0.02313 0.02544 Eigenvalues --- 0.02715 0.03359 0.03503 0.03558 0.04297 Eigenvalues --- 0.04680 0.05011 0.05471 0.06312 0.06410 Eigenvalues --- 0.07161 0.07552 0.08376 0.08552 0.09418 Eigenvalues --- 0.12566 0.13791 0.14254 0.14346 0.16917 Eigenvalues --- 0.18052 0.18963 0.20534 0.20867 0.22342 Eigenvalues --- 0.23062 0.25002 0.25748 0.28904 0.30488 Eigenvalues --- 0.30688 0.31534 0.32824 0.33735 0.39695 Eigenvalues --- 0.40144 0.40240 0.40420 0.40843 0.42875 Eigenvalues --- 0.43886 0.48579 0.52236 0.57508 0.70716 Eigenvalues --- 0.79305 0.84382 1.61558 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43749 -0.39995 -0.27415 -0.27141 -0.25119 R27 D57 D38 D69 D42 1 -0.21987 0.13351 0.13122 -0.12698 0.12032 RFO step: Lambda0=1.330073337D-05 Lambda=-1.23892666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04210555 RMS(Int)= 0.00229759 Iteration 2 RMS(Cart)= 0.00198849 RMS(Int)= 0.00060531 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00060531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 0.00017 0.00000 -0.00241 -0.00212 2.64245 R2 2.26470 -0.01291 0.00000 -0.00029 -0.00029 2.26442 R3 2.79757 -0.00062 0.00000 0.00112 0.00101 2.79858 R4 2.63524 0.00006 0.00000 -0.00001 0.00028 2.63551 R5 2.25515 -0.00358 0.00000 -0.00189 -0.00067 2.25448 R6 4.73432 0.00063 0.00000 -0.09286 -0.09172 4.64259 R7 2.80616 -0.00075 0.00000 -0.00133 -0.00126 2.80490 R8 5.67809 -0.00211 0.00000 -0.22412 -0.22485 5.45324 R9 2.03949 -0.00090 0.00000 -0.00182 -0.00114 2.03835 R10 2.04920 -0.00003 0.00000 0.00003 0.00003 2.04923 R11 2.87670 -0.00076 0.00000 -0.00405 -0.00318 2.87353 R12 2.03920 0.00008 0.00000 0.00022 0.00022 2.03941 R13 2.05072 -0.00011 0.00000 -0.00023 -0.00023 2.05049 R14 2.86729 -0.00065 0.00000 0.00225 0.00225 2.86954 R15 5.60846 -0.00017 0.00000 -0.02771 -0.02867 5.57979 R16 2.02785 0.00002 0.00000 0.00002 0.00002 2.02787 R17 2.64370 0.00021 0.00000 -0.00241 -0.00191 2.64179 R18 2.58590 0.00093 0.00000 0.00130 0.00125 2.58715 R19 2.02793 -0.00002 0.00000 -0.00009 -0.00009 2.02784 R20 2.59275 -0.00028 0.00000 -0.00183 -0.00131 2.59144 R21 2.03086 -0.00096 0.00000 -0.00180 -0.00116 2.02970 R22 4.34613 0.00037 0.00000 -0.01550 -0.01619 4.32995 R23 4.66365 0.00030 0.00000 0.03080 0.03086 4.69450 R24 5.09480 0.00035 0.00000 -0.02668 -0.02669 5.06811 R25 2.03381 -0.00129 0.00000 -0.00213 -0.00132 2.03249 R26 4.21230 0.00055 0.00000 0.00961 0.00828 4.22058 R27 4.81998 -0.00034 0.00000 -0.03030 -0.03012 4.78986 R28 4.92870 -0.00004 0.00000 0.00576 0.00544 4.93413 R29 2.00890 -0.00028 0.00000 -0.00045 0.00006 2.00896 R30 2.59333 0.00066 0.00000 0.00306 0.00226 2.59559 R31 2.01049 0.00000 0.00000 -0.00064 -0.00030 2.01019 A1 2.12744 -0.00040 0.00000 0.00188 0.00205 2.12949 A2 1.86600 0.00014 0.00000 -0.00116 -0.00151 1.86449 A3 2.28969 0.00026 0.00000 -0.00073 -0.00055 2.28914 A4 2.14179 0.00012 0.00000 -0.00458 -0.00330 2.13850 A5 1.22852 0.00089 0.00000 0.06748 0.06834 1.29686 A6 1.85698 0.00000 0.00000 0.00257 0.00188 1.85886 A7 2.28440 -0.00013 0.00000 0.00199 0.00139 2.28579 A8 1.92163 -0.00008 0.00000 0.00051 0.00081 1.92243 A9 1.86383 -0.00020 0.00000 -0.00198 -0.00115 1.86268 A10 1.95899 -0.00001 0.00000 -0.00243 -0.00287 1.95612 A11 1.84336 0.00014 0.00000 0.00200 0.00144 1.84480 A12 1.85805 0.00023 0.00000 -0.00165 -0.00165 1.85640 A13 1.93513 -0.00078 0.00000 0.00291 0.00291 1.93804 A14 1.85650 -0.00009 0.00000 -0.00207 -0.00206 1.85443 A15 1.85977 0.00012 0.00000 0.01237 0.01084 1.87060 A16 2.04308 -0.00012 0.00000 0.04681 0.04668 2.08976 A17 0.84127 -0.00059 0.00000 0.02028 0.02034 0.86162 A18 1.34675 0.00023 0.00000 0.00190 0.00203 1.34878 A19 2.08279 -0.00080 0.00000 0.00099 0.00086 2.08365 A20 2.09894 -0.00053 0.00000 -0.00181 -0.00167 2.09728 A21 2.07668 0.00133 0.00000 0.00036 0.00021 2.07689 A22 2.08578 -0.00024 0.00000 -0.00001 -0.00032 2.08546 A23 2.07564 0.00028 0.00000 -0.00027 0.00008 2.07573 A24 2.09312 -0.00010 0.00000 0.00090 0.00069 2.09381 A25 2.07911 0.00205 0.00000 0.00096 0.00086 2.07998 A26 2.03432 -0.00165 0.00000 -0.00232 -0.00191 2.03241 A27 1.68474 0.00055 0.00000 0.01333 0.01365 1.69838 A28 2.09513 0.00000 0.00000 0.02181 0.02114 2.11627 A29 2.09000 -0.00025 0.00000 0.00214 0.00191 2.09191 A30 1.66382 -0.00111 0.00000 -0.00814 -0.00881 1.65502 A31 1.58821 -0.00076 0.00000 -0.03360 -0.03344 1.55478 A32 1.39754 0.00009 0.00000 0.01267 0.01291 1.41045 A33 2.09145 -0.00042 0.00000 -0.00095 -0.00048 2.09097 A34 2.01755 0.00002 0.00000 0.00164 0.00150 2.01905 A35 1.75810 0.00010 0.00000 -0.01292 -0.01287 1.74523 A36 2.18638 0.00015 0.00000 -0.01042 -0.01141 2.17496 A37 2.09512 0.00050 0.00000 -0.00054 -0.00066 2.09446 A38 1.61726 -0.00039 0.00000 0.01318 0.01240 1.62967 A39 1.41107 -0.00012 0.00000 0.03310 0.03315 1.44422 A40 1.49215 -0.00004 0.00000 -0.02405 -0.02394 1.46821 A41 1.76218 -0.00011 0.00000 -0.03182 -0.03157 1.73060 A42 1.67477 0.00038 0.00000 -0.05213 -0.05161 1.62316 A43 2.09267 0.00010 0.00000 0.00007 -0.00013 2.09254 A44 1.88068 -0.00022 0.00000 0.00187 0.00185 1.88252 A45 1.87203 0.00042 0.00000 0.00291 0.00200 1.87403 A46 1.20174 -0.00005 0.00000 0.03829 0.03865 1.24039 A47 2.26514 0.00007 0.00000 0.01215 0.01024 2.27539 A48 2.21596 -0.00004 0.00000 -0.00177 -0.00146 2.21450 A49 1.64380 0.00005 0.00000 0.01360 0.01289 1.65669 A50 1.43097 0.00023 0.00000 0.03536 0.03478 1.46575 A51 1.88821 0.00016 0.00000 -0.00226 -0.00175 1.88647 A52 2.07489 -0.00009 0.00000 0.00412 0.00302 2.07791 A53 0.81746 -0.00031 0.00000 0.00222 0.00254 0.82001 A54 0.93446 -0.00035 0.00000 -0.00056 -0.00022 0.93424 A55 1.57346 0.00064 0.00000 0.05458 0.05438 1.62784 A56 2.37543 -0.00075 0.00000 -0.04623 -0.04694 2.32849 A57 1.85731 0.00047 0.00000 0.00960 0.00870 1.86601 A58 2.27034 0.00022 0.00000 0.01458 0.01278 2.28312 A59 1.44401 -0.00040 0.00000 -0.04128 -0.04069 1.40332 A60 2.20451 -0.00006 0.00000 -0.00048 0.00035 2.20486 D1 3.05932 -0.00007 0.00000 -0.01013 -0.00963 3.04969 D2 -0.09192 -0.00011 0.00000 -0.01119 -0.01112 -0.10304 D3 -1.95705 -0.00017 0.00000 0.03182 0.03272 -1.92433 D4 -2.35594 -0.00002 0.00000 0.03641 0.03723 -2.31871 D5 2.72298 -0.00017 0.00000 0.02208 0.02251 2.74549 D6 0.00286 0.00017 0.00000 0.02213 0.02231 0.02517 D7 1.17366 -0.00022 0.00000 0.03064 0.03107 1.20472 D8 0.77476 -0.00008 0.00000 0.03523 0.03558 0.81034 D9 -0.42950 -0.00022 0.00000 0.02089 0.02086 -0.40865 D10 3.13356 0.00012 0.00000 0.02095 0.02065 -3.12897 D11 -3.00718 0.00027 0.00000 -0.00609 -0.00673 -3.01391 D12 1.65391 0.00016 0.00000 0.04258 0.04125 1.69516 D13 0.13941 0.00004 0.00000 -0.00271 -0.00304 0.13637 D14 -2.06531 0.00015 0.00000 0.09324 0.09210 -1.97322 D15 1.76243 0.00061 0.00000 0.03220 0.03150 1.79393 D16 2.12640 0.00038 0.00000 0.04347 0.04235 2.16875 D17 -0.13651 0.00006 0.00000 0.01731 0.01770 -0.11880 D18 -2.81136 0.00007 0.00000 0.01505 0.01471 -2.79665 D19 -1.37360 0.00035 0.00000 0.03599 0.03564 -1.33796 D20 -1.00964 0.00012 0.00000 0.04726 0.04649 -0.96315 D21 3.01065 -0.00020 0.00000 0.02110 0.02184 3.03248 D22 0.33579 -0.00019 0.00000 0.01884 0.01884 0.35463 D23 -2.57884 -0.00022 0.00000 -0.05400 -0.05412 -2.63296 D24 -2.19765 -0.00067 0.00000 -0.03992 -0.04156 -2.23921 D25 -2.68402 -0.00011 0.00000 -0.01202 -0.01132 -2.69534 D26 -0.56668 -0.00017 0.00000 -0.05406 -0.05457 -0.62125 D27 -0.18549 -0.00063 0.00000 -0.03998 -0.04202 -0.22750 D28 -0.67186 -0.00007 0.00000 -0.01207 -0.01177 -0.68363 D29 2.70036 -0.00052 0.00000 0.01606 0.01494 2.71529 D30 -0.85749 -0.00016 0.00000 0.01635 0.01568 -0.84181 D31 0.96565 0.00000 0.00000 0.00859 0.00823 0.97388 D32 0.94756 -0.00010 0.00000 -0.02263 -0.02345 0.92411 D33 -1.55828 -0.00068 0.00000 0.01364 0.01295 -1.54532 D34 1.16706 -0.00032 0.00000 0.01393 0.01370 1.18076 D35 2.99020 -0.00016 0.00000 0.00617 0.00625 2.99645 D36 2.97211 -0.00026 0.00000 -0.02506 -0.02543 2.94668 D37 -2.82633 -0.00036 0.00000 0.00827 0.00861 -2.81773 D38 0.73425 -0.00064 0.00000 0.00581 0.00600 0.74025 D39 -1.08390 -0.00089 0.00000 0.00679 0.00653 -1.07737 D40 -0.90303 0.00025 0.00000 -0.02069 -0.02096 -0.92399 D41 1.44372 -0.00018 0.00000 0.00991 0.01025 1.45397 D42 -1.27888 -0.00046 0.00000 0.00745 0.00764 -1.27124 D43 -3.09703 -0.00072 0.00000 0.00843 0.00818 -3.08886 D44 -2.91616 0.00043 0.00000 -0.01905 -0.01932 -2.93548 D45 -1.97945 -0.00031 0.00000 -0.05716 -0.05752 -2.03696 D46 -1.44965 -0.00054 0.00000 -0.05779 -0.05805 -1.50771 D47 2.33780 -0.00046 0.00000 -0.01456 -0.01491 2.32288 D48 -1.34561 -0.00061 0.00000 0.01455 0.01310 -1.33251 D49 0.56974 0.00000 0.00000 0.00666 0.00668 0.57642 D50 1.09953 -0.00023 0.00000 0.00603 0.00614 1.10567 D51 -1.39620 -0.00015 0.00000 0.04926 0.04928 -1.34693 D52 1.20358 -0.00031 0.00000 0.07837 0.07730 1.28087 D53 0.01139 0.00011 0.00000 -0.00312 -0.00301 0.00838 D54 -2.87528 0.00040 0.00000 -0.00595 -0.00509 -2.88038 D55 2.91638 0.00001 0.00000 -0.00556 -0.00599 2.91039 D56 0.02971 0.00030 0.00000 -0.00839 -0.00807 0.02164 D57 -2.76685 0.00022 0.00000 -0.00400 -0.00399 -2.77084 D58 -0.05777 0.00020 0.00000 -0.00255 -0.00222 -0.05999 D59 1.76181 -0.00018 0.00000 -0.01492 -0.01486 1.74695 D60 1.32326 -0.00011 0.00000 -0.00755 -0.00700 1.31626 D61 0.61358 0.00035 0.00000 -0.00193 -0.00134 0.61224 D62 -2.96052 0.00033 0.00000 -0.00049 0.00042 -2.96009 D63 -1.14094 -0.00004 0.00000 -0.01285 -0.01221 -1.15315 D64 -1.57949 0.00002 0.00000 -0.00549 -0.00435 -1.58384 D65 -0.60762 -0.00030 0.00000 0.00080 0.00031 -0.60731 D66 2.96879 -0.00055 0.00000 -0.00001 -0.00098 2.96780 D67 1.20714 -0.00050 0.00000 -0.00654 -0.00734 1.19979 D68 1.58416 -0.00029 0.00000 0.00791 0.00675 1.59091 D69 2.78998 0.00001 0.00000 -0.00190 -0.00163 2.78836 D70 0.08320 -0.00024 0.00000 -0.00271 -0.00292 0.08028 D71 -1.67844 -0.00019 0.00000 -0.00924 -0.00928 -1.68773 D72 -1.30142 0.00002 0.00000 0.00520 0.00481 -1.29661 D73 0.68121 -0.00261 0.00000 0.05784 0.05742 0.73863 D74 -1.28529 -0.00246 0.00000 0.06807 0.06771 -1.21758 D75 2.77871 -0.00063 0.00000 0.05963 0.05898 2.83769 D76 0.81221 -0.00049 0.00000 0.06986 0.06927 0.88148 D77 -1.02046 0.00004 0.00000 0.06450 0.06427 -0.95619 D78 -0.38926 0.00005 0.00000 -0.00365 -0.00371 -0.39297 D79 0.90555 0.00031 0.00000 0.06855 0.06863 0.97418 D80 -3.13304 0.00056 0.00000 0.06437 0.06393 -3.06910 D81 -2.50184 0.00056 0.00000 -0.00378 -0.00404 -2.50588 D82 -1.20703 0.00083 0.00000 0.06842 0.06829 -1.13873 D83 0.08088 -0.00013 0.00000 -0.02392 -0.02424 0.05665 D84 -0.88973 -0.00064 0.00000 -0.01961 -0.01950 -0.90923 D85 -1.66767 -0.00042 0.00000 -0.04195 -0.04135 -1.70902 D86 -1.57473 -0.00067 0.00000 -0.07615 -0.07613 -1.65087 D87 2.71160 -0.00015 0.00000 -0.01994 -0.02012 2.69149 D88 1.96543 -0.00017 0.00000 -0.05795 -0.05835 1.90707 D89 0.99481 -0.00068 0.00000 -0.05363 -0.05362 0.94119 D90 0.21687 -0.00046 0.00000 -0.07598 -0.07546 0.14141 D91 0.30981 -0.00071 0.00000 -0.11018 -0.11025 0.19956 D92 -1.68704 -0.00019 0.00000 -0.05397 -0.05424 -1.74127 D93 2.07241 0.00025 0.00000 -0.09077 -0.09153 1.98089 D94 1.10179 -0.00025 0.00000 -0.08646 -0.08679 1.01501 D95 0.32386 -0.00004 0.00000 -0.10880 -0.10864 0.21522 D96 0.41680 -0.00028 0.00000 -0.14300 -0.14343 0.27337 D97 -1.58005 0.00024 0.00000 -0.08679 -0.08741 -1.66746 D98 -2.60080 0.00020 0.00000 -0.02454 -0.02496 -2.62576 D99 2.71177 -0.00030 0.00000 -0.02022 -0.02023 2.69154 D100 1.93383 -0.00009 0.00000 -0.04256 -0.04207 1.89175 D101 2.02677 -0.00033 0.00000 -0.07677 -0.07686 1.94991 D102 0.02992 0.00019 0.00000 -0.02056 -0.02085 0.00907 Item Value Threshold Converged? Maximum Force 0.012912 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.242317 0.001800 NO RMS Displacement 0.042074 0.001200 NO Predicted change in Energy=-6.819709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973654 -0.369999 2.655472 2 6 0 2.114061 1.792542 3.395403 3 8 0 1.635335 0.959457 2.384537 4 8 0 1.841676 2.952604 3.453384 5 8 0 1.587636 -1.275561 1.972232 6 6 0 4.684975 1.436877 1.971221 7 6 0 4.698454 -0.079951 1.635441 8 1 0 3.785389 1.900482 1.598000 9 1 0 5.515668 1.912594 1.461738 10 1 0 3.835621 -0.361536 1.051552 11 1 0 5.566711 -0.295668 1.021457 12 6 0 5.603860 -0.518722 3.914618 13 1 0 5.986137 -1.221854 4.629474 14 6 0 5.651636 0.848172 4.203852 15 1 0 6.076597 1.176999 5.132718 16 6 0 4.826615 -0.949989 2.873356 17 1 0 4.645098 -2.000279 2.740795 18 6 0 4.898036 1.712185 3.451440 19 1 0 4.794235 2.738991 3.754258 20 6 0 2.843088 -0.355369 3.854249 21 1 0 2.931479 -1.227750 4.455343 22 6 0 2.965586 0.948008 4.269919 23 1 0 3.175842 1.276755 5.259500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289933 0.000000 3 O 1.398327 1.394654 0.000000 4 O 3.419615 1.193021 2.271045 0.000000 5 O 1.198278 3.422834 2.273230 4.487284 0.000000 6 C 3.329303 2.960471 3.114333 3.546630 4.117139 7 C 2.923888 3.644555 3.320273 4.545600 3.349642 8 H 3.091232 2.456755 2.475259 2.885729 3.880389 9 H 4.379623 3.914639 4.100856 4.306564 5.084720 10 H 2.457549 3.619041 2.891908 4.552816 2.595482 11 H 3.947858 4.681562 4.346153 5.508304 4.206804 12 C 3.845252 4.217846 4.502816 5.139734 4.525012 13 H 4.552181 5.059890 5.359789 5.998820 5.139128 14 C 4.172405 3.749648 4.410551 4.416743 5.099653 15 H 5.036278 4.370223 5.227297 4.889529 6.012861 16 C 2.919460 3.892552 3.750893 4.947375 3.377723 17 H 3.130767 4.606533 4.236228 5.735678 3.234808 18 C 3.677100 2.785698 3.514271 3.298481 4.698237 19 H 4.339219 2.864938 3.875761 2.975526 5.438246 20 C 1.480944 2.314204 2.312464 3.479397 2.442315 21 H 2.211945 3.303606 3.279039 4.434743 2.823834 22 C 2.308140 1.484288 2.307458 2.438915 3.481719 23 H 3.307267 2.206417 3.277080 2.801879 4.454532 6 7 8 9 10 6 C 0.000000 7 C 1.553608 0.000000 8 H 1.078647 2.181102 0.000000 9 H 1.084403 2.160613 1.735678 0.000000 10 H 2.191229 1.079212 2.327629 2.857006 0.000000 11 H 2.163613 1.085071 2.885928 2.252304 1.732604 12 C 2.906116 2.491371 3.811313 3.454808 3.368757 13 H 3.978465 3.453448 4.876691 4.481145 4.262205 14 C 2.503127 2.892525 3.373529 2.944600 3.833836 15 H 3.463988 3.963603 4.274026 3.785741 4.903568 16 C 2.555590 1.518494 3.291789 3.265248 2.155764 17 H 3.522481 2.216374 4.154638 4.207666 2.488829 18 C 1.520604 2.559187 2.169949 2.092976 3.344923 19 H 2.210578 3.527746 2.523948 2.541465 4.223367 20 C 3.185983 2.905400 3.326779 4.243872 2.973259 21 H 4.043000 3.520154 4.321968 5.049898 3.626787 22 C 2.911924 3.316625 2.952700 3.913978 3.581864 23 H 3.621588 4.158462 3.763930 4.505783 4.563566 11 12 13 14 15 11 H 0.000000 12 C 2.901984 0.000000 13 H 3.748537 1.073103 0.000000 14 C 3.382783 1.397976 2.139639 0.000000 15 H 4.396726 2.140728 2.452740 1.073085 0.000000 16 C 2.098906 1.369061 2.121875 2.384169 3.345333 17 H 2.590597 2.119457 2.443653 3.356684 4.226770 18 C 3.222331 2.385302 3.343698 1.371333 2.121821 19 H 4.156208 3.360640 4.227875 2.124256 2.446308 20 C 3.930190 2.766260 3.351198 3.075496 3.799765 21 H 4.427730 2.817220 3.059623 3.431028 4.016644 22 C 4.343395 3.039412 3.736483 2.688716 3.236549 23 H 5.113685 3.305710 3.812838 2.725368 2.905238 16 17 18 19 20 16 C 0.000000 17 H 1.074072 0.000000 18 C 2.725152 3.788322 0.000000 19 H 3.792836 4.848714 1.075548 0.000000 20 C 2.291311 2.681930 2.942762 3.659513 0.000000 21 H 2.484225 2.544202 3.676736 4.438064 1.063097 22 C 3.002700 3.721743 2.233436 2.611031 1.373528 23 H 3.657475 4.386518 2.534686 2.650110 2.179285 21 22 23 21 H 0.000000 22 C 2.183911 0.000000 23 H 2.641767 1.063745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329725 1.221830 -0.233215 2 6 0 -1.555109 -1.056093 -0.169492 3 8 0 -1.971900 0.149660 0.393983 4 8 0 -2.056017 -2.102047 0.110455 5 8 0 -1.599864 2.361109 0.021618 6 6 0 0.831323 -0.603075 1.522876 7 6 0 1.121162 0.911107 1.330669 8 1 0 -0.185587 -0.756804 1.848052 9 1 0 1.471811 -0.981708 2.311763 10 1 0 0.270057 1.513284 1.609420 11 1 0 1.930382 1.200284 1.993178 12 6 0 2.380077 0.348898 -0.744417 13 1 0 2.989272 0.677432 -1.564476 14 6 0 2.175279 -1.019878 -0.547319 15 1 0 2.635721 -1.724150 -1.213280 16 6 0 1.585473 1.241755 -0.076780 17 1 0 1.613835 2.282953 -0.338949 18 6 0 1.167517 -1.426158 0.289285 19 1 0 0.889111 -2.464194 0.331424 20 6 0 -0.338080 0.640716 -1.167100 21 1 0 0.007454 1.210856 -1.995183 22 6 0 -0.441047 -0.726964 -1.093425 23 1 0 -0.181014 -1.420548 -1.856890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048156 0.8928796 0.6813417 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9933458377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603078610 A.U. after 14 cycles Convg = 0.8563D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004057125 -0.008742878 -0.005853250 2 6 -0.000587564 0.002767050 0.000421313 3 8 -0.000250925 -0.000557187 -0.000003202 4 8 0.001508857 -0.004150199 -0.000915362 5 8 0.004262453 0.010027737 0.007025239 6 6 -0.000169471 0.000958978 0.000746558 7 6 -0.000741447 -0.002848066 -0.000783339 8 1 0.000606496 0.001183697 0.000899679 9 1 -0.000457032 0.000218557 -0.000546239 10 1 0.000087860 -0.000731314 -0.000029634 11 1 0.000130130 -0.000109548 0.000265990 12 6 -0.000551735 -0.000084669 0.000610925 13 1 -0.000101429 0.000089240 0.000198399 14 6 0.000208732 -0.000660263 -0.000437648 15 1 0.000237638 0.000001691 -0.000100526 16 6 0.001132675 0.001336763 -0.000697474 17 1 -0.000464625 0.000403322 -0.000344816 18 6 -0.000135001 0.002276382 0.001171847 19 1 0.000077409 -0.001043567 0.000101469 20 6 0.000564515 -0.001016778 -0.000556271 21 1 -0.000211220 0.000182846 0.000190975 22 6 -0.002049604 0.000421886 -0.001097889 23 1 0.000960412 0.000076321 -0.000266745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010027737 RMS 0.002284979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012956968 RMS 0.001133124 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04478 0.00058 0.00162 0.00487 0.00712 Eigenvalues --- 0.00945 0.01051 0.01245 0.01535 0.01580 Eigenvalues --- 0.01673 0.01717 0.02162 0.02320 0.02546 Eigenvalues --- 0.02726 0.03380 0.03508 0.03560 0.04342 Eigenvalues --- 0.04706 0.05038 0.05481 0.06322 0.06411 Eigenvalues --- 0.07178 0.07547 0.08404 0.08587 0.09448 Eigenvalues --- 0.12572 0.13932 0.14284 0.14344 0.16926 Eigenvalues --- 0.18084 0.19046 0.20583 0.20869 0.22370 Eigenvalues --- 0.23171 0.25004 0.25770 0.29019 0.30597 Eigenvalues --- 0.30696 0.31531 0.32839 0.33745 0.39696 Eigenvalues --- 0.40147 0.40241 0.40421 0.40844 0.42901 Eigenvalues --- 0.43950 0.48613 0.52233 0.57557 0.71254 Eigenvalues --- 0.79757 0.84404 1.62825 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.43307 -0.40712 -0.28228 -0.27439 -0.25184 R27 D57 D38 D69 D42 1 -0.23699 0.13001 0.12837 -0.12558 0.11791 RFO step: Lambda0=6.337397233D-07 Lambda=-9.28997379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04026343 RMS(Int)= 0.00163722 Iteration 2 RMS(Cart)= 0.00129486 RMS(Int)= 0.00076274 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00076274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64245 0.00020 0.00000 -0.00292 -0.00293 2.63953 R2 2.26442 -0.01296 0.00000 -0.02519 -0.02519 2.23922 R3 2.79858 -0.00081 0.00000 -0.00202 -0.00240 2.79618 R4 2.63551 0.00028 0.00000 -0.00082 -0.00046 2.63506 R5 2.25448 -0.00298 0.00000 -0.00727 -0.00514 2.24934 R6 4.64259 0.00059 0.00000 0.03513 0.03647 4.67906 R7 2.80490 -0.00078 0.00000 -0.00697 -0.00616 2.79874 R8 5.45324 -0.00191 0.00000 -0.15703 -0.15803 5.29521 R9 2.03835 -0.00102 0.00000 0.00205 0.00255 2.04090 R10 2.04923 0.00000 0.00000 0.00071 0.00071 2.04994 R11 2.87353 -0.00055 0.00000 0.00249 0.00311 2.87664 R12 2.03941 0.00014 0.00000 -0.00029 -0.00029 2.03913 R13 2.05049 -0.00002 0.00000 -0.00004 -0.00004 2.05045 R14 2.86954 -0.00162 0.00000 -0.01059 -0.01059 2.85894 R15 5.57979 0.00031 0.00000 0.11009 0.10804 5.68784 R16 2.02787 0.00004 0.00000 0.00007 0.00007 2.02794 R17 2.64179 0.00095 0.00000 0.00241 0.00283 2.64462 R18 2.58715 0.00104 0.00000 -0.00125 -0.00124 2.58591 R19 2.02784 0.00001 0.00000 0.00055 0.00055 2.02838 R20 2.59144 0.00048 0.00000 -0.00131 -0.00092 2.59052 R21 2.02970 -0.00084 0.00000 0.00171 0.00211 2.03181 R22 4.32995 0.00035 0.00000 -0.02987 -0.03016 4.29979 R23 4.69450 -0.00012 0.00000 0.01367 0.01385 4.70835 R24 5.06811 0.00052 0.00000 -0.05779 -0.05782 5.01029 R25 2.03249 -0.00096 0.00000 -0.00249 -0.00221 2.03028 R26 4.22058 0.00016 0.00000 0.03560 0.03505 4.25563 R27 4.78986 -0.00033 0.00000 -0.04925 -0.04928 4.74058 R28 4.93413 0.00001 0.00000 0.01962 0.01974 4.95387 R29 2.00896 -0.00019 0.00000 0.00076 0.00099 2.00995 R30 2.59559 0.00039 0.00000 -0.00515 -0.00576 2.58983 R31 2.01019 0.00012 0.00000 -0.00050 -0.00002 2.01017 A1 2.12949 -0.00046 0.00000 -0.00044 -0.00023 2.12926 A2 1.86449 0.00020 0.00000 -0.00223 -0.00268 1.86181 A3 2.28914 0.00026 0.00000 0.00260 0.00282 2.29195 A4 2.13850 0.00047 0.00000 -0.00124 0.00057 2.13906 A5 1.29686 0.00080 0.00000 0.07040 0.07117 1.36803 A6 1.85886 -0.00026 0.00000 -0.00009 -0.00125 1.85761 A7 2.28579 -0.00020 0.00000 0.00120 0.00045 2.28624 A8 1.92243 -0.00010 0.00000 0.00031 0.00096 1.92340 A9 1.86268 -0.00015 0.00000 -0.01257 -0.01174 1.85094 A10 1.95612 0.00008 0.00000 -0.00456 -0.00669 1.94943 A11 1.84480 0.00018 0.00000 0.00503 0.00570 1.85051 A12 1.85640 0.00030 0.00000 -0.00267 -0.00267 1.85373 A13 1.93804 -0.00086 0.00000 0.00219 0.00219 1.94024 A14 1.85443 -0.00046 0.00000 -0.00419 -0.00419 1.85024 A15 1.87060 -0.00009 0.00000 -0.04202 -0.04428 1.82632 A16 2.08976 -0.00028 0.00000 0.00684 0.00405 2.09381 A17 0.86162 -0.00059 0.00000 0.00037 -0.00028 0.86134 A18 1.34878 0.00010 0.00000 -0.03458 -0.03405 1.31473 A19 2.08365 -0.00097 0.00000 -0.00355 -0.00371 2.07994 A20 2.09728 -0.00046 0.00000 0.00291 0.00292 2.10020 A21 2.07689 0.00138 0.00000 -0.00158 -0.00155 2.07534 A22 2.08546 -0.00046 0.00000 -0.00344 -0.00373 2.08173 A23 2.07573 0.00065 0.00000 0.00191 0.00230 2.07802 A24 2.09381 -0.00030 0.00000 0.00058 0.00037 2.09417 A25 2.07998 0.00204 0.00000 0.01425 0.01400 2.09397 A26 2.03241 -0.00202 0.00000 -0.01113 -0.01069 2.02173 A27 1.69838 0.00092 0.00000 0.00790 0.00793 1.70631 A28 2.11627 0.00048 0.00000 0.01180 0.01146 2.12773 A29 2.09191 0.00005 0.00000 0.00214 0.00186 2.09377 A30 1.65502 -0.00136 0.00000 -0.00161 -0.00185 1.65317 A31 1.55478 -0.00096 0.00000 -0.02068 -0.02039 1.53439 A32 1.41045 0.00014 0.00000 -0.00362 -0.00349 1.40696 A33 2.09097 -0.00011 0.00000 -0.00841 -0.00773 2.08324 A34 2.01905 -0.00025 0.00000 0.00587 0.00590 2.02496 A35 1.74523 0.00025 0.00000 0.00049 0.00008 1.74531 A36 2.17496 0.00030 0.00000 0.00492 0.00389 2.17886 A37 2.09446 0.00046 0.00000 0.00455 0.00412 2.09859 A38 1.62967 -0.00068 0.00000 0.00121 0.00065 1.63032 A39 1.44422 -0.00041 0.00000 0.01356 0.01353 1.45775 A40 1.46821 0.00007 0.00000 -0.02194 -0.02173 1.44648 A41 1.73060 -0.00019 0.00000 -0.02344 -0.02341 1.70720 A42 1.62316 0.00030 0.00000 -0.03900 -0.03885 1.58431 A43 2.09254 0.00027 0.00000 0.00140 0.00135 2.09389 A44 1.88252 -0.00029 0.00000 0.00099 0.00101 1.88353 A45 1.87403 0.00084 0.00000 -0.00038 -0.00094 1.87309 A46 1.24039 -0.00026 0.00000 0.02937 0.02963 1.27003 A47 2.27539 0.00053 0.00000 0.00954 0.00851 2.28390 A48 2.21450 -0.00018 0.00000 -0.00310 -0.00300 2.21151 A49 1.65669 -0.00010 0.00000 -0.00748 -0.00842 1.64827 A50 1.46575 0.00006 0.00000 0.01043 0.00984 1.47559 A51 1.88647 0.00041 0.00000 0.00214 0.00247 1.88894 A52 2.07791 -0.00009 0.00000 0.01691 0.01585 2.09376 A53 0.82001 -0.00033 0.00000 -0.01866 -0.01866 0.80135 A54 0.93424 -0.00038 0.00000 -0.02332 -0.02313 0.91111 A55 1.62784 0.00100 0.00000 0.05605 0.05556 1.68340 A56 2.32849 -0.00065 0.00000 -0.07970 -0.07922 2.24927 A57 1.86601 0.00061 0.00000 0.00817 0.00798 1.87398 A58 2.28312 0.00042 0.00000 0.00887 0.00816 2.29128 A59 1.40332 -0.00026 0.00000 -0.05435 -0.05392 1.34941 A60 2.20486 -0.00041 0.00000 0.00608 0.00568 2.21054 D1 3.04969 -0.00034 0.00000 -0.01032 -0.01012 3.03957 D2 -0.10304 -0.00022 0.00000 -0.01604 -0.01627 -0.11931 D3 -1.92433 -0.00063 0.00000 0.04044 0.04120 -1.88313 D4 -2.31871 -0.00050 0.00000 0.03918 0.03986 -2.27885 D5 2.74549 -0.00034 0.00000 0.02835 0.02883 2.77432 D6 0.02517 0.00013 0.00000 0.03069 0.03098 0.05615 D7 1.20472 -0.00050 0.00000 0.03397 0.03422 1.23894 D8 0.81034 -0.00037 0.00000 0.03271 0.03288 0.84322 D9 -0.40865 -0.00021 0.00000 0.02188 0.02185 -0.38680 D10 -3.12897 0.00026 0.00000 0.02422 0.02400 -3.10496 D11 -3.01391 0.00047 0.00000 -0.01698 -0.01730 -3.03121 D12 1.69516 0.00063 0.00000 0.05670 0.05485 1.75001 D13 0.13637 0.00020 0.00000 -0.00323 -0.00321 0.13316 D14 -1.97322 0.00053 0.00000 0.12492 0.12141 -1.85180 D15 1.79393 0.00055 0.00000 0.02937 0.02910 1.82303 D16 2.16875 0.00038 0.00000 0.03628 0.03572 2.20447 D17 -0.11880 -0.00015 0.00000 0.02299 0.02322 -0.09558 D18 -2.79665 0.00013 0.00000 -0.02539 -0.02612 -2.82277 D19 -1.33796 0.00025 0.00000 0.04475 0.04483 -1.29313 D20 -0.96315 0.00007 0.00000 0.05165 0.05145 -0.91170 D21 3.03248 -0.00045 0.00000 0.03836 0.03896 3.07144 D22 0.35463 -0.00017 0.00000 -0.01002 -0.01038 0.34425 D23 -2.63296 -0.00024 0.00000 -0.09508 -0.09306 -2.72602 D24 -2.23921 -0.00067 0.00000 -0.10715 -0.10976 -2.34897 D25 -2.69534 -0.00011 0.00000 -0.03566 -0.03477 -2.73011 D26 -0.62125 -0.00007 0.00000 -0.09886 -0.09652 -0.71777 D27 -0.22750 -0.00049 0.00000 -0.11093 -0.11322 -0.34072 D28 -0.68363 0.00007 0.00000 -0.03944 -0.03823 -0.72186 D29 2.71529 -0.00068 0.00000 0.07590 0.07504 2.79034 D30 -0.84181 -0.00031 0.00000 0.08219 0.08195 -0.75986 D31 0.97388 0.00000 0.00000 0.07650 0.07636 1.05024 D32 0.92411 -0.00023 0.00000 0.05998 0.05937 0.98348 D33 -1.54532 -0.00070 0.00000 0.06153 0.06099 -1.48433 D34 1.18076 -0.00034 0.00000 0.06782 0.06790 1.24866 D35 2.99645 -0.00002 0.00000 0.06213 0.06231 3.05876 D36 2.94668 -0.00025 0.00000 0.04560 0.04532 2.99200 D37 -2.81773 -0.00031 0.00000 0.03240 0.03242 -2.78531 D38 0.74025 -0.00048 0.00000 0.01889 0.01900 0.75925 D39 -1.07737 -0.00089 0.00000 0.03839 0.03826 -1.03911 D40 -0.92399 0.00040 0.00000 0.02431 0.02430 -0.89969 D41 1.45397 0.00002 0.00000 0.03681 0.03683 1.49080 D42 -1.27124 -0.00015 0.00000 0.02331 0.02342 -1.24782 D43 -3.08886 -0.00056 0.00000 0.04280 0.04268 -3.04618 D44 -2.93548 0.00073 0.00000 0.02872 0.02872 -2.90676 D45 -2.03696 -0.00030 0.00000 -0.04841 -0.04995 -2.08691 D46 -1.50771 -0.00043 0.00000 -0.03984 -0.04120 -1.54891 D47 2.32288 -0.00027 0.00000 -0.01054 -0.01131 2.31157 D48 -1.33251 -0.00034 0.00000 -0.02611 -0.02742 -1.35993 D49 0.57642 -0.00003 0.00000 0.03907 0.03960 0.61602 D50 1.10567 -0.00015 0.00000 0.04764 0.04835 1.15403 D51 -1.34693 0.00001 0.00000 0.07694 0.07824 -1.26869 D52 1.28087 -0.00007 0.00000 0.06138 0.06213 1.34300 D53 0.00838 0.00018 0.00000 -0.00303 -0.00302 0.00536 D54 -2.88038 0.00071 0.00000 0.00106 0.00160 -2.87878 D55 2.91039 -0.00009 0.00000 -0.01297 -0.01320 2.89719 D56 0.02164 0.00044 0.00000 -0.00888 -0.00859 0.01305 D57 -2.77084 0.00059 0.00000 -0.01460 -0.01464 -2.78548 D58 -0.05999 0.00030 0.00000 -0.00367 -0.00350 -0.06349 D59 1.74695 -0.00008 0.00000 -0.02563 -0.02559 1.72136 D60 1.31626 -0.00011 0.00000 -0.02031 -0.01992 1.29635 D61 0.61224 0.00093 0.00000 -0.00368 -0.00339 0.60885 D62 -2.96009 0.00064 0.00000 0.00725 0.00774 -2.95235 D63 -1.15315 0.00026 0.00000 -0.01471 -0.01434 -1.16750 D64 -1.58384 0.00023 0.00000 -0.00939 -0.00867 -1.59251 D65 -0.60731 -0.00060 0.00000 -0.01210 -0.01207 -0.61938 D66 2.96780 -0.00081 0.00000 -0.01879 -0.01952 2.94828 D67 1.19979 -0.00073 0.00000 -0.01246 -0.01311 1.18668 D68 1.59091 -0.00053 0.00000 -0.00011 -0.00121 1.58970 D69 2.78836 -0.00005 0.00000 -0.00739 -0.00682 2.78154 D70 0.08028 -0.00025 0.00000 -0.01408 -0.01428 0.06601 D71 -1.68773 -0.00018 0.00000 -0.00776 -0.00786 -1.69559 D72 -1.29661 0.00003 0.00000 0.00459 0.00404 -1.29257 D73 0.73863 -0.00285 0.00000 0.02708 0.02678 0.76541 D74 -1.21758 -0.00271 0.00000 0.03556 0.03523 -1.18235 D75 2.83769 -0.00087 0.00000 0.04270 0.04213 2.87982 D76 0.88148 -0.00074 0.00000 0.05118 0.05057 0.93205 D77 -0.95619 0.00026 0.00000 0.04092 0.04140 -0.91479 D78 -0.39297 0.00012 0.00000 -0.02177 -0.02147 -0.41444 D79 0.97418 0.00079 0.00000 0.04222 0.04262 1.01680 D80 -3.06910 0.00049 0.00000 0.04921 0.04919 -3.01991 D81 -2.50588 0.00035 0.00000 -0.01349 -0.01368 -2.51956 D82 -1.13873 0.00102 0.00000 0.05051 0.05041 -1.08832 D83 0.05665 0.00003 0.00000 -0.03242 -0.03276 0.02389 D84 -0.90923 -0.00036 0.00000 -0.02911 -0.02937 -0.93860 D85 -1.70902 -0.00025 0.00000 -0.02809 -0.02742 -1.73644 D86 -1.65087 -0.00061 0.00000 -0.05292 -0.05262 -1.70348 D87 2.69149 -0.00014 0.00000 0.02401 0.02417 2.71566 D88 1.90707 0.00006 0.00000 -0.05868 -0.05915 1.84792 D89 0.94119 -0.00034 0.00000 -0.05536 -0.05577 0.88542 D90 0.14141 -0.00023 0.00000 -0.05434 -0.05382 0.08759 D91 0.19956 -0.00059 0.00000 -0.07917 -0.07901 0.12054 D92 -1.74127 -0.00011 0.00000 -0.00224 -0.00223 -1.74350 D93 1.98089 0.00053 0.00000 -0.08239 -0.08312 1.89776 D94 1.01501 0.00014 0.00000 -0.07908 -0.07974 0.93527 D95 0.21522 0.00025 0.00000 -0.07805 -0.07778 0.13743 D96 0.27337 -0.00011 0.00000 -0.10289 -0.10298 0.17039 D97 -1.66746 0.00036 0.00000 -0.02595 -0.02620 -1.69366 D98 -2.62576 0.00040 0.00000 -0.03139 -0.03188 -2.65764 D99 2.69154 0.00001 0.00000 -0.02807 -0.02849 2.66305 D100 1.89175 0.00012 0.00000 -0.02705 -0.02654 1.86521 D101 1.94991 -0.00024 0.00000 -0.05188 -0.05174 1.89817 D102 0.00907 0.00023 0.00000 0.02505 0.02505 0.03412 Item Value Threshold Converged? Maximum Force 0.012957 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.207464 0.001800 NO RMS Displacement 0.039949 0.001200 NO Predicted change in Energy=-6.037974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978803 -0.426261 2.681564 2 6 0 2.121312 1.759375 3.347359 3 8 0 1.652113 0.893254 2.360408 4 8 0 1.869336 2.922694 3.351307 5 8 0 1.592692 -1.343167 2.037903 6 6 0 4.711470 1.475930 1.983630 7 6 0 4.658183 -0.053365 1.634581 8 1 0 3.855728 2.010268 1.598163 9 1 0 5.578520 1.902930 1.491038 10 1 0 3.769649 -0.309389 1.078408 11 1 0 5.498113 -0.293931 0.991168 12 6 0 5.595447 -0.519324 3.900527 13 1 0 5.972022 -1.232766 4.608210 14 6 0 5.653478 0.844284 4.209932 15 1 0 6.077735 1.152385 5.146527 16 6 0 4.806932 -0.928489 2.859679 17 1 0 4.610139 -1.975473 2.714327 18 6 0 4.907795 1.726827 3.472171 19 1 0 4.796024 2.744692 3.797360 20 6 0 2.849719 -0.369229 3.876425 21 1 0 2.954300 -1.225195 4.499058 22 6 0 2.950581 0.941876 4.262482 23 1 0 3.177299 1.301064 5.237736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289235 0.000000 3 O 1.396777 1.394413 0.000000 4 O 3.417022 1.190302 2.268853 0.000000 5 O 1.184947 3.408795 2.260336 4.472040 0.000000 6 C 3.401899 2.940922 3.137060 3.470071 4.204407 7 C 2.900742 3.557436 3.234095 4.425126 3.350148 8 H 3.260871 2.476052 2.585471 2.802104 4.069426 9 H 4.449769 3.926681 4.146314 4.273004 5.169433 10 H 2.406429 3.484960 2.752060 4.384475 2.593930 11 H 3.906468 4.601140 4.251581 5.393047 4.177184 12 C 3.817675 4.191429 4.462872 5.102257 4.491118 13 H 4.506464 5.036926 5.313586 5.973247 5.079095 14 C 4.177731 3.749350 4.408408 4.401904 5.098298 15 H 5.036806 4.388477 5.236005 4.905857 6.000579 16 C 2.877894 3.830796 3.677078 4.868550 3.343444 17 H 3.053697 4.532558 4.135792 5.648875 3.156319 18 C 3.720194 2.789467 3.539820 3.267558 4.740453 19 H 4.385964 2.885730 3.921331 2.965830 5.483395 20 C 1.479675 2.311156 2.307906 3.474717 2.430810 21 H 2.212052 3.305743 3.279839 4.438408 2.815170 22 C 2.305527 1.481028 2.303534 2.433715 3.466128 23 H 3.309691 2.213297 3.281999 2.810527 4.443183 6 7 8 9 10 6 C 0.000000 7 C 1.569528 0.000000 8 H 1.079998 2.214461 0.000000 9 H 1.084782 2.166729 1.729453 0.000000 10 H 2.212198 1.079059 2.378731 2.887322 0.000000 11 H 2.176280 1.085050 2.893994 2.254447 1.730733 12 C 2.904642 2.496015 3.837490 3.416612 3.367784 13 H 3.976738 3.458270 4.904727 4.438941 4.261758 14 C 2.498554 2.903243 3.378277 2.918687 3.832260 15 H 3.460531 3.975264 4.273659 3.764988 4.900372 16 C 2.560820 1.512889 3.336540 3.238126 2.152247 17 H 3.529357 2.205143 4.207265 4.180455 2.481631 18 C 1.522251 2.570628 2.167738 2.098994 3.342403 19 H 2.215067 3.539172 2.502000 2.576817 4.215870 20 C 3.233172 2.897615 3.444493 4.277748 2.945972 21 H 4.087921 3.532934 4.438015 5.071477 3.633778 22 C 2.929012 3.288202 3.009875 3.938348 3.517793 23 H 3.601869 4.124345 3.769579 4.490641 4.499383 11 12 13 14 15 11 H 0.000000 12 C 2.919700 0.000000 13 H 3.766828 1.073137 0.000000 14 C 3.417618 1.399473 2.138745 0.000000 15 H 4.437882 2.140030 2.447428 1.073374 0.000000 16 C 2.090868 1.368407 2.123060 2.383809 3.342851 17 H 2.566195 2.120913 2.448088 3.358038 4.225273 18 C 3.253815 2.387791 3.344003 1.370845 2.121842 19 H 4.195339 3.362071 4.226182 2.125322 2.449179 20 C 3.917188 2.749933 3.321142 3.073257 3.787949 21 H 4.432101 2.798597 3.019705 3.413488 3.978436 22 C 4.326503 3.043260 3.738676 2.705169 3.256523 23 H 5.095441 3.308985 3.824536 2.719650 2.905677 16 17 18 19 20 16 C 0.000000 17 H 1.075188 0.000000 18 C 2.726907 3.790772 0.000000 19 H 3.790992 4.846387 1.074379 0.000000 20 C 2.275352 2.651334 2.965223 3.672990 0.000000 21 H 2.491554 2.547545 3.685793 4.432192 1.063620 22 C 2.985324 3.696193 2.251982 2.621477 1.370478 23 H 3.644415 4.376793 2.508607 2.603654 2.179531 21 22 23 21 H 0.000000 22 C 2.179949 0.000000 23 H 2.641469 1.063737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386825 1.180660 -0.219384 2 6 0 -1.486957 -1.106190 -0.189530 3 8 0 -1.958132 0.066502 0.399686 4 8 0 -1.912646 -2.181135 0.093490 5 8 0 -1.717821 2.286433 0.048580 6 6 0 0.883295 -0.681405 1.498808 7 6 0 1.016109 0.877743 1.377004 8 1 0 -0.092662 -0.979189 1.852686 9 1 0 1.590515 -1.021313 2.247844 10 1 0 0.105107 1.383286 1.657844 11 1 0 1.777767 1.218349 2.070689 12 6 0 2.341371 0.519720 -0.707604 13 1 0 2.925131 0.936100 -1.506025 14 6 0 2.232946 -0.871019 -0.595293 15 1 0 2.739159 -1.496048 -1.306081 16 6 0 1.479531 1.309963 0.003230 17 1 0 1.427848 2.364822 -0.198344 18 6 0 1.258031 -1.400037 0.210248 19 1 0 1.039679 -2.451446 0.176302 20 6 0 -0.367011 0.667068 -1.160469 21 1 0 -0.039486 1.272432 -1.971363 22 6 0 -0.414049 -0.702197 -1.127134 23 1 0 -0.102909 -1.367224 -1.896853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020893 0.9020693 0.6877241 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5522912445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603190365 A.U. after 15 cycles Convg = 0.9784D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003100068 0.008646833 0.005822539 2 6 0.001379030 -0.001643220 -0.000822082 3 8 -0.001253144 0.001553776 0.000280587 4 8 -0.000651364 0.001523908 -0.000389697 5 8 -0.003833848 -0.009848833 -0.006433359 6 6 0.000164035 -0.003100253 -0.000422422 7 6 -0.000820019 0.005020618 -0.000307173 8 1 -0.000575183 -0.001903435 0.000572766 9 1 0.000124109 0.000211089 0.000720890 10 1 0.000260103 0.000534846 -0.000248675 11 1 0.000137371 0.001260422 -0.000047821 12 6 -0.000159796 0.001365583 -0.000211390 13 1 -0.000014425 -0.000251141 -0.000357358 14 6 -0.000697418 0.000255112 0.000158619 15 1 -0.000032450 0.000005863 -0.000037890 16 6 0.000677945 -0.003264057 0.000897193 17 1 0.000247674 0.000693535 0.000310933 18 6 0.002638816 -0.000721816 -0.001357647 19 1 0.000321010 -0.000274872 -0.000100682 20 6 0.000124869 -0.001240495 0.001963874 21 1 -0.000153441 0.000302981 -0.000181129 22 6 0.000114750 0.001013202 0.000525390 23 1 -0.001098692 -0.000139645 -0.000335466 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848833 RMS 0.002281864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012364819 RMS 0.001369549 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 29 30 31 41 42 43 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04366 -0.00008 0.00215 0.00423 0.00658 Eigenvalues --- 0.00857 0.01046 0.01240 0.01546 0.01590 Eigenvalues --- 0.01675 0.01702 0.02147 0.02327 0.02539 Eigenvalues --- 0.02786 0.03401 0.03503 0.03558 0.04346 Eigenvalues --- 0.04682 0.05012 0.05488 0.06314 0.06410 Eigenvalues --- 0.07173 0.07529 0.08394 0.08599 0.09441 Eigenvalues --- 0.12758 0.14025 0.14275 0.14351 0.16890 Eigenvalues --- 0.18071 0.19107 0.20585 0.20853 0.22361 Eigenvalues --- 0.23237 0.24977 0.25768 0.29073 0.30545 Eigenvalues --- 0.30653 0.31512 0.32805 0.33603 0.39696 Eigenvalues --- 0.40149 0.40241 0.40422 0.40844 0.42922 Eigenvalues --- 0.43993 0.48610 0.52217 0.57578 0.72101 Eigenvalues --- 0.80427 0.84375 1.63303 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.43931 -0.40441 -0.28110 -0.27977 -0.26352 R27 D57 D38 D69 D42 1 -0.23813 0.13398 0.12300 -0.12190 0.11205 RFO step: Lambda0=1.687316801D-05 Lambda=-8.49975128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04357508 RMS(Int)= 0.00139213 Iteration 2 RMS(Cart)= 0.00125718 RMS(Int)= 0.00063210 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00063210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 -0.00039 0.00000 -0.00394 -0.00360 2.63593 R2 2.23922 0.01236 0.00000 0.02280 0.02280 2.26202 R3 2.79618 0.00104 0.00000 0.00453 0.00453 2.80071 R4 2.63506 -0.00105 0.00000 0.00324 0.00343 2.63849 R5 2.24934 0.00072 0.00000 0.00391 0.00488 2.25422 R6 4.67906 -0.00066 0.00000 -0.03309 -0.03230 4.64676 R7 2.79874 0.00082 0.00000 0.00194 0.00194 2.80067 R8 5.29521 0.00142 0.00000 -0.14965 -0.14949 5.14572 R9 2.04090 0.00119 0.00000 -0.00089 -0.00013 2.04077 R10 2.04994 -0.00015 0.00000 0.00026 0.00026 2.05020 R11 2.87664 0.00051 0.00000 -0.00665 -0.00567 2.87097 R12 2.03913 -0.00021 0.00000 -0.00047 -0.00047 2.03866 R13 2.05045 -0.00014 0.00000 -0.00063 -0.00063 2.04981 R14 2.85894 0.00447 0.00000 0.01211 0.01211 2.87105 R15 5.68784 -0.00141 0.00000 -0.02563 -0.02720 5.66063 R16 2.02794 -0.00007 0.00000 0.00004 0.00004 2.02797 R17 2.64462 -0.00268 0.00000 -0.00486 -0.00445 2.64017 R18 2.58591 -0.00153 0.00000 0.00498 0.00490 2.59081 R19 2.02838 -0.00004 0.00000 -0.00052 -0.00052 2.02787 R20 2.59052 -0.00177 0.00000 -0.00041 0.00006 2.59058 R21 2.03181 0.00067 0.00000 -0.00281 -0.00218 2.02963 R22 4.29979 -0.00039 0.00000 -0.04982 -0.05037 4.24942 R23 4.70835 0.00092 0.00000 0.01180 0.01180 4.72016 R24 5.01029 -0.00112 0.00000 -0.04915 -0.04910 4.96120 R25 2.03028 -0.00006 0.00000 -0.00078 -0.00003 2.03025 R26 4.25563 0.00078 0.00000 0.02108 0.01983 4.27546 R27 4.74058 0.00045 0.00000 -0.00177 -0.00162 4.73896 R28 4.95387 -0.00012 0.00000 0.03622 0.03583 4.98970 R29 2.00995 -0.00036 0.00000 -0.00075 -0.00020 2.00975 R30 2.58983 -0.00028 0.00000 0.00707 0.00634 2.59617 R31 2.01017 -0.00065 0.00000 -0.00199 -0.00150 2.00868 A1 2.12926 0.00043 0.00000 0.00446 0.00457 2.13383 A2 1.86181 0.00010 0.00000 0.00115 0.00087 1.86268 A3 2.29195 -0.00054 0.00000 -0.00571 -0.00557 2.28638 A4 2.13906 -0.00134 0.00000 -0.00673 -0.00557 2.13350 A5 1.36803 -0.00081 0.00000 0.08207 0.08243 1.45046 A6 1.85761 0.00103 0.00000 0.00284 0.00226 1.85986 A7 2.28624 0.00031 0.00000 0.00401 0.00341 2.28965 A8 1.92340 -0.00030 0.00000 0.00080 0.00099 1.92438 A9 1.85094 -0.00001 0.00000 0.00198 0.00283 1.85377 A10 1.94943 -0.00036 0.00000 -0.00015 -0.00048 1.94896 A11 1.85051 -0.00036 0.00000 -0.00622 -0.00670 1.84380 A12 1.85373 -0.00051 0.00000 -0.00094 -0.00095 1.85278 A13 1.94024 0.00102 0.00000 0.00621 0.00621 1.94644 A14 1.85024 0.00145 0.00000 0.00035 0.00035 1.85059 A15 1.82632 0.00062 0.00000 0.00455 0.00310 1.82942 A16 2.09381 0.00053 0.00000 0.04216 0.04108 2.13489 A17 0.86134 0.00039 0.00000 0.01482 0.01502 0.87636 A18 1.31473 0.00028 0.00000 0.00133 0.00161 1.31634 A19 2.07994 0.00156 0.00000 0.00333 0.00313 2.08308 A20 2.10020 0.00023 0.00000 -0.00422 -0.00413 2.09606 A21 2.07534 -0.00162 0.00000 0.00104 0.00101 2.07634 A22 2.08173 0.00101 0.00000 0.00261 0.00216 2.08389 A23 2.07802 -0.00171 0.00000 -0.00181 -0.00130 2.07673 A24 2.09417 0.00093 0.00000 0.00095 0.00067 2.09484 A25 2.09397 -0.00255 0.00000 -0.00793 -0.00795 2.08602 A26 2.02173 0.00306 0.00000 0.00358 0.00389 2.02562 A27 1.70631 -0.00174 0.00000 0.01860 0.01892 1.72522 A28 2.12773 -0.00142 0.00000 0.02656 0.02567 2.15340 A29 2.09377 -0.00045 0.00000 -0.00028 -0.00058 2.09319 A30 1.65317 0.00209 0.00000 -0.00579 -0.00639 1.64678 A31 1.53439 0.00158 0.00000 -0.02981 -0.02957 1.50482 A32 1.40696 -0.00026 0.00000 0.01775 0.01781 1.42477 A33 2.08324 -0.00038 0.00000 -0.00009 0.00053 2.08377 A34 2.02496 0.00081 0.00000 0.00098 0.00119 2.02615 A35 1.74531 -0.00074 0.00000 -0.01612 -0.01622 1.72909 A36 2.17886 -0.00088 0.00000 -0.02038 -0.02144 2.15742 A37 2.09859 -0.00051 0.00000 -0.00198 -0.00259 2.09600 A38 1.63032 0.00131 0.00000 0.00834 0.00770 1.63802 A39 1.45775 0.00102 0.00000 0.03256 0.03242 1.49017 A40 1.44648 -0.00021 0.00000 -0.01189 -0.01157 1.43492 A41 1.70720 0.00057 0.00000 -0.02467 -0.02445 1.68274 A42 1.58431 -0.00001 0.00000 -0.04660 -0.04609 1.53822 A43 2.09389 -0.00054 0.00000 -0.00393 -0.00419 2.08971 A44 1.88353 0.00018 0.00000 -0.00025 -0.00030 1.88323 A45 1.87309 -0.00191 0.00000 0.00549 0.00451 1.87760 A46 1.27003 0.00078 0.00000 0.04502 0.04519 1.31522 A47 2.28390 -0.00156 0.00000 0.01245 0.01050 2.29439 A48 2.21151 0.00058 0.00000 -0.00365 -0.00338 2.20812 A49 1.64827 0.00035 0.00000 0.02741 0.02670 1.67497 A50 1.47559 0.00021 0.00000 0.04969 0.04906 1.52465 A51 1.88894 -0.00090 0.00000 -0.00259 -0.00215 1.88679 A52 2.09376 0.00001 0.00000 -0.00206 -0.00285 2.09092 A53 0.80135 0.00042 0.00000 0.00206 0.00251 0.80386 A54 0.91111 0.00048 0.00000 -0.00115 -0.00060 0.91051 A55 1.68340 -0.00190 0.00000 0.04760 0.04757 1.73096 A56 2.24927 0.00063 0.00000 -0.03951 -0.04027 2.20900 A57 1.87398 -0.00095 0.00000 -0.00070 -0.00147 1.87251 A58 2.29128 -0.00097 0.00000 -0.00257 -0.00436 2.28692 A59 1.34941 0.00012 0.00000 -0.02926 -0.02859 1.32082 A60 2.21054 0.00115 0.00000 -0.00081 -0.00027 2.21027 D1 3.03957 0.00120 0.00000 0.00828 0.00894 3.04851 D2 -0.11931 0.00063 0.00000 0.00261 0.00273 -0.11658 D3 -1.88313 0.00167 0.00000 0.01719 0.01822 -1.86491 D4 -2.27885 0.00154 0.00000 0.02107 0.02215 -2.25669 D5 2.77432 0.00053 0.00000 -0.00406 -0.00355 2.77077 D6 0.05615 -0.00012 0.00000 0.01322 0.01339 0.06955 D7 1.23894 0.00104 0.00000 0.01094 0.01142 1.25036 D8 0.84322 0.00091 0.00000 0.01482 0.01535 0.85857 D9 -0.38680 -0.00010 0.00000 -0.01031 -0.01035 -0.39715 D10 -3.10496 -0.00075 0.00000 0.00697 0.00659 -3.09837 D11 -3.03121 -0.00100 0.00000 -0.01091 -0.01172 -3.04293 D12 1.75001 -0.00183 0.00000 0.00795 0.00694 1.75695 D13 0.13316 -0.00080 0.00000 -0.01593 -0.01634 0.11681 D14 -1.85180 -0.00163 0.00000 0.08304 0.08210 -1.76971 D15 1.82303 -0.00034 0.00000 0.03367 0.03320 1.85623 D16 2.20447 -0.00038 0.00000 0.03910 0.03850 2.24296 D17 -0.09558 0.00073 0.00000 0.02456 0.02502 -0.07056 D18 -2.82277 -0.00011 0.00000 0.03655 0.03622 -2.78655 D19 -1.29313 -0.00009 0.00000 0.02826 0.02817 -1.26496 D20 -0.91170 -0.00013 0.00000 0.03369 0.03347 -0.87823 D21 3.07144 0.00098 0.00000 0.01916 0.02000 3.09143 D22 0.34425 0.00014 0.00000 0.03115 0.03119 0.37544 D23 -2.72602 0.00046 0.00000 -0.05385 -0.05322 -2.77925 D24 -2.34897 0.00063 0.00000 -0.05984 -0.06206 -2.41103 D25 -2.73011 0.00020 0.00000 -0.00851 -0.00790 -2.73801 D26 -0.71777 -0.00015 0.00000 -0.06018 -0.05981 -0.77758 D27 -0.34072 0.00002 0.00000 -0.06616 -0.06865 -0.40937 D28 -0.72186 -0.00041 0.00000 -0.01484 -0.01448 -0.73634 D29 2.79034 0.00096 0.00000 0.00867 0.00735 2.79768 D30 -0.75986 0.00066 0.00000 0.00546 0.00453 -0.75533 D31 1.05024 -0.00004 0.00000 0.00854 0.00786 1.05810 D32 0.98348 0.00048 0.00000 -0.02257 -0.02314 0.96034 D33 -1.48433 0.00057 0.00000 0.00738 0.00663 -1.47770 D34 1.24866 0.00027 0.00000 0.00417 0.00382 1.25248 D35 3.05876 -0.00043 0.00000 0.00725 0.00715 3.06590 D36 2.99200 0.00009 0.00000 -0.02386 -0.02385 2.96815 D37 -2.78531 0.00023 0.00000 0.00789 0.00828 -2.77703 D38 0.75925 0.00013 0.00000 0.01989 0.02016 0.77941 D39 -1.03911 0.00102 0.00000 0.01050 0.01024 -1.02887 D40 -0.89969 -0.00080 0.00000 -0.01989 -0.02029 -0.91998 D41 1.49080 -0.00049 0.00000 0.00572 0.00611 1.49691 D42 -1.24782 -0.00059 0.00000 0.01772 0.01799 -1.22984 D43 -3.04618 0.00030 0.00000 0.00833 0.00807 -3.03811 D44 -2.90676 -0.00153 0.00000 -0.02206 -0.02246 -2.92922 D45 -2.08691 0.00034 0.00000 -0.07205 -0.07242 -2.15933 D46 -1.54891 0.00014 0.00000 -0.07676 -0.07714 -1.62604 D47 2.31157 -0.00010 0.00000 -0.02394 -0.02397 2.28760 D48 -1.35993 -0.00014 0.00000 -0.00370 -0.00459 -1.36452 D49 0.61602 0.00014 0.00000 0.00541 0.00523 0.62125 D50 1.15403 -0.00006 0.00000 0.00070 0.00051 1.15454 D51 -1.26869 -0.00030 0.00000 0.05353 0.05368 -1.21500 D52 1.34300 -0.00034 0.00000 0.07376 0.07306 1.41606 D53 0.00536 -0.00038 0.00000 -0.00775 -0.00769 -0.00233 D54 -2.87878 -0.00150 0.00000 -0.01542 -0.01450 -2.89328 D55 2.89719 0.00039 0.00000 -0.00769 -0.00828 2.88891 D56 0.01305 -0.00073 0.00000 -0.01536 -0.01509 -0.00204 D57 -2.78548 -0.00138 0.00000 0.00652 0.00655 -2.77892 D58 -0.06349 -0.00050 0.00000 -0.00519 -0.00485 -0.06835 D59 1.72136 -0.00008 0.00000 -0.01015 -0.01010 1.71126 D60 1.29635 0.00021 0.00000 -0.00226 -0.00170 1.29465 D61 0.60885 -0.00235 0.00000 0.00534 0.00607 0.61492 D62 -2.95235 -0.00147 0.00000 -0.00636 -0.00534 -2.95769 D63 -1.16750 -0.00106 0.00000 -0.01133 -0.01058 -1.17808 D64 -1.59251 -0.00076 0.00000 -0.00343 -0.00218 -1.59469 D65 -0.61938 0.00137 0.00000 0.00534 0.00476 -0.61461 D66 2.94828 0.00137 0.00000 0.00796 0.00676 2.95504 D67 1.18668 0.00121 0.00000 -0.00850 -0.00946 1.17723 D68 1.58970 0.00086 0.00000 0.00133 -0.00012 1.58958 D69 2.78154 0.00023 0.00000 -0.00264 -0.00231 2.77922 D70 0.06601 0.00023 0.00000 -0.00001 -0.00032 0.06569 D71 -1.69559 0.00007 0.00000 -0.01647 -0.01653 -1.71212 D72 -1.29257 -0.00028 0.00000 -0.00664 -0.00720 -1.29977 D73 0.76541 0.00378 0.00000 0.06717 0.06666 0.83207 D74 -1.18235 0.00388 0.00000 0.07556 0.07527 -1.10708 D75 2.87982 0.00129 0.00000 0.06116 0.06051 2.94033 D76 0.93205 0.00139 0.00000 0.06955 0.06913 1.00118 D77 -0.91479 -0.00084 0.00000 0.06117 0.06124 -0.85355 D78 -0.41444 -0.00024 0.00000 -0.00309 -0.00307 -0.41751 D79 1.01680 -0.00186 0.00000 0.06823 0.06847 1.08527 D80 -3.01991 -0.00063 0.00000 0.06205 0.06171 -2.95820 D81 -2.51956 -0.00004 0.00000 -0.00221 -0.00260 -2.52216 D82 -1.08832 -0.00165 0.00000 0.06911 0.06894 -1.01938 D83 0.02389 -0.00041 0.00000 -0.02285 -0.02320 0.00069 D84 -0.93860 -0.00012 0.00000 -0.03444 -0.03460 -0.97321 D85 -1.73644 -0.00008 0.00000 -0.05228 -0.05172 -1.78816 D86 -1.70348 0.00060 0.00000 -0.08936 -0.08863 -1.79211 D87 2.71566 0.00011 0.00000 -0.03629 -0.03621 2.67944 D88 1.84792 -0.00048 0.00000 -0.04846 -0.04900 1.79892 D89 0.88542 -0.00020 0.00000 -0.06005 -0.06040 0.82502 D90 0.08759 -0.00016 0.00000 -0.07789 -0.07752 0.01007 D91 0.12054 0.00052 0.00000 -0.11497 -0.11442 0.00612 D92 -1.74350 0.00003 0.00000 -0.06191 -0.06201 -1.80551 D93 1.89776 -0.00119 0.00000 -0.08336 -0.08422 1.81354 D94 0.93527 -0.00091 0.00000 -0.09495 -0.09562 0.83964 D95 0.13743 -0.00087 0.00000 -0.11279 -0.11274 0.02469 D96 0.17039 -0.00018 0.00000 -0.14986 -0.14965 0.02074 D97 -1.69366 -0.00068 0.00000 -0.09680 -0.09724 -1.79089 D98 -2.65764 -0.00075 0.00000 -0.00408 -0.00462 -2.66227 D99 2.66305 -0.00047 0.00000 -0.01567 -0.01602 2.64702 D100 1.86521 -0.00043 0.00000 -0.03351 -0.03314 1.83207 D101 1.89817 0.00026 0.00000 -0.07059 -0.07005 1.82812 D102 0.03412 -0.00024 0.00000 -0.01752 -0.01764 0.01648 Item Value Threshold Converged? Maximum Force 0.012365 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.227919 0.001800 NO RMS Displacement 0.043157 0.001200 NO Predicted change in Energy=-5.241730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981242 -0.483153 2.719760 2 6 0 2.114323 1.731256 3.287699 3 8 0 1.639357 0.816464 2.345883 4 8 0 1.857228 2.894709 3.230697 5 8 0 1.600558 -1.443154 2.114524 6 6 0 4.735561 1.503514 2.003847 7 6 0 4.636487 -0.007124 1.633504 8 1 0 3.895358 2.066922 1.625858 9 1 0 5.617009 1.915160 1.523586 10 1 0 3.736286 -0.221074 1.078795 11 1 0 5.462526 -0.257882 0.976705 12 6 0 5.581951 -0.533960 3.884975 13 1 0 5.954371 -1.268468 4.573064 14 6 0 5.664967 0.820411 4.217724 15 1 0 6.097776 1.106478 5.157078 16 6 0 4.773493 -0.913781 2.844891 17 1 0 4.563788 -1.954397 2.681517 18 6 0 4.937545 1.728444 3.492717 19 1 0 4.850149 2.743627 3.833328 20 6 0 2.866004 -0.367691 3.903144 21 1 0 2.979507 -1.196602 4.559718 22 6 0 2.945705 0.961114 4.242772 23 1 0 3.146198 1.358176 5.208173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289951 0.000000 3 O 1.394875 1.396229 0.000000 4 O 3.418537 1.192883 2.269244 0.000000 5 O 1.197010 3.423036 2.271763 4.486511 0.000000 6 C 3.470685 2.927632 3.189907 3.424235 4.303875 7 C 2.908072 3.481327 3.188819 4.323880 3.392701 8 H 3.370957 2.458958 2.677988 2.722997 4.222030 9 H 4.516807 3.926159 4.207733 4.243783 5.268715 10 H 2.416947 3.364761 2.660659 4.227250 2.669746 11 H 3.899786 4.528558 4.200654 5.293155 4.196939 12 C 3.784892 4.184780 4.442578 5.104646 4.451137 13 H 4.453898 5.039492 5.284565 5.993377 5.003061 14 C 4.184854 3.781753 4.439520 4.447000 5.105545 15 H 5.041161 4.444415 5.278677 4.989084 5.998561 16 C 2.828032 3.776704 3.614633 4.812281 3.298665 17 H 2.972467 4.466696 4.042600 5.580403 3.059997 18 C 3.772049 2.830658 3.609014 3.304116 4.805615 19 H 4.459010 2.967718 4.029347 3.056724 5.571648 20 C 1.482070 2.312872 2.309102 3.480384 2.440724 21 H 2.211557 3.307405 3.278644 4.445743 2.818025 22 C 2.309905 1.482053 2.307739 2.438825 3.481288 23 H 3.307539 2.211826 3.279745 2.816521 4.450519 6 7 8 9 10 6 C 0.000000 7 C 1.558524 0.000000 8 H 1.079928 2.202498 0.000000 9 H 1.084921 2.160713 1.731350 0.000000 10 H 2.197379 1.078813 2.357861 2.880704 0.000000 11 H 2.164721 1.084715 2.877869 2.246120 1.729648 12 C 2.899365 2.498116 3.835726 3.402290 3.373280 13 H 3.971178 3.459599 4.904119 4.421382 4.269291 14 C 2.496332 2.901858 3.376843 2.908463 3.828495 15 H 3.457764 3.973796 4.271137 3.753315 4.896062 16 C 2.559709 1.519295 3.337927 3.234235 2.162114 17 H 3.527873 2.212575 4.210964 4.174153 2.501577 18 C 1.519252 2.561154 2.164690 2.091414 3.327261 19 H 2.213145 3.528670 2.498495 2.570864 4.197332 20 C 3.256376 2.901015 3.488975 4.294384 2.959026 21 H 4.111792 3.566956 4.482958 5.085035 3.693399 22 C 2.917287 3.256456 2.995479 3.929382 3.468910 23 H 3.579790 4.106490 3.727806 4.471165 4.460268 11 12 13 14 15 11 H 0.000000 12 C 2.923784 0.000000 13 H 3.767890 1.073157 0.000000 14 C 3.421681 1.397117 2.138559 0.000000 15 H 4.443033 2.139009 2.449899 1.073101 0.000000 16 C 2.096447 1.371000 2.122936 2.384705 3.343857 17 H 2.567543 2.121935 2.445848 3.357393 4.224983 18 C 3.248294 2.384868 3.344034 1.370876 2.122045 19 H 4.188599 3.358687 4.226514 2.123782 2.447273 20 C 3.913826 2.721092 3.286062 3.056917 3.766946 21 H 4.459212 2.768951 2.975762 3.375944 3.922324 22 C 4.299713 3.051730 3.759281 2.723014 3.285215 23 H 5.087469 3.356177 3.897236 2.759415 2.962731 16 17 18 19 20 16 C 0.000000 17 H 1.074034 0.000000 18 C 2.725426 3.789599 0.000000 19 H 3.789396 4.845627 1.074360 0.000000 20 C 2.248695 2.625353 2.975486 3.690801 0.000000 21 H 2.497801 2.571350 3.678084 4.421804 1.063516 22 C 2.968183 3.681835 2.262477 2.640436 1.373835 23 H 3.659915 4.400760 2.507750 2.590969 2.181794 21 22 23 21 H 0.000000 22 C 2.181132 0.000000 23 H 2.641054 1.062946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432798 1.144757 -0.206720 2 6 0 -1.440031 -1.145182 -0.204975 3 8 0 -1.965510 0.002739 0.391351 4 8 0 -1.823133 -2.239759 0.074495 5 8 0 -1.805612 2.246717 0.075282 6 6 0 0.943023 -0.765136 1.452628 7 6 0 0.942646 0.793271 1.433587 8 1 0 -0.002187 -1.164144 1.789697 9 1 0 1.685368 -1.097117 2.170797 10 1 0 -0.009316 1.193301 1.745965 11 1 0 1.670760 1.148898 2.154687 12 6 0 2.296038 0.683514 -0.663284 13 1 0 2.851441 1.199162 -1.423087 14 6 0 2.290795 -0.713509 -0.647972 15 1 0 2.840210 -1.250574 -1.397139 16 6 0 1.371391 1.359242 0.090414 17 1 0 1.247513 2.418536 -0.036468 18 6 0 1.363001 -1.365989 0.121943 19 1 0 1.227356 -2.426735 0.018662 20 6 0 -0.382077 0.684154 -1.144996 21 1 0 -0.075945 1.314712 -1.944837 22 6 0 -0.386765 -0.689671 -1.142856 23 1 0 -0.072505 -1.326318 -1.933916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1996431 0.9025751 0.6872898 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1731383904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603480326 A.U. after 15 cycles Convg = 0.8555D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002849598 -0.007921313 -0.004894714 2 6 -0.000128731 0.002116030 0.000289686 3 8 -0.000179576 -0.000356363 -0.000159355 4 8 0.000771488 -0.003443534 -0.000004684 5 8 0.003074082 0.008809881 0.005495185 6 6 0.001030888 0.000737032 -0.000017846 7 6 -0.000574872 -0.000120423 -0.000091596 8 1 -0.000185546 -0.000709358 0.000747619 9 1 -0.000201443 0.000279885 -0.000257477 10 1 -0.000072749 -0.000421163 0.000152229 11 1 0.000174775 0.000242172 0.000156776 12 6 0.000473897 0.000866454 0.000392208 13 1 0.000059403 -0.000037500 -0.000093905 14 6 -0.000065509 -0.000612532 0.000207765 15 1 0.000197142 -0.000043900 -0.000012502 16 6 -0.000474928 -0.000006348 -0.000051133 17 1 -0.000089789 0.000111513 -0.000268940 18 6 -0.000986050 -0.000479327 0.000188704 19 1 -0.000003310 -0.000322806 -0.000161629 20 6 -0.000183343 -0.000458346 -0.000738469 21 1 -0.000143437 0.000068230 -0.000058169 22 6 0.000742058 0.001670905 -0.001129886 23 1 -0.000384851 0.000030812 0.000310133 ------------------------------------------------------------------- Cartesian Forces: Max 0.008809881 RMS 0.001872150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010821658 RMS 0.000835873 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04370 -0.00123 0.00242 0.00439 0.00675 Eigenvalues --- 0.00813 0.00951 0.01227 0.01499 0.01555 Eigenvalues --- 0.01597 0.01689 0.02130 0.02302 0.02534 Eigenvalues --- 0.02773 0.03412 0.03507 0.03569 0.04333 Eigenvalues --- 0.04698 0.05008 0.05451 0.06318 0.06381 Eigenvalues --- 0.07180 0.07502 0.08405 0.08655 0.09468 Eigenvalues --- 0.12806 0.14123 0.14301 0.14408 0.16899 Eigenvalues --- 0.18069 0.19194 0.20631 0.20855 0.22390 Eigenvalues --- 0.23337 0.24968 0.25887 0.29164 0.30548 Eigenvalues --- 0.30731 0.31521 0.32806 0.33612 0.39696 Eigenvalues --- 0.40151 0.40242 0.40424 0.40847 0.42945 Eigenvalues --- 0.44081 0.48708 0.52201 0.57623 0.73417 Eigenvalues --- 0.81156 0.84710 1.63665 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R23 R28 1 -0.45288 -0.38774 -0.30045 -0.25361 -0.25295 R27 D57 D98 D38 D69 1 -0.22430 0.13335 0.12197 0.11953 -0.11911 RFO step: Lambda0=2.268613588D-05 Lambda=-1.25340420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.05821406 RMS(Int)= 0.00274617 Iteration 2 RMS(Cart)= 0.00228014 RMS(Int)= 0.00115883 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00115883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63593 -0.00053 0.00000 0.00252 0.00275 2.63868 R2 2.26202 -0.01082 0.00000 -0.02931 -0.02931 2.23272 R3 2.80071 -0.00055 0.00000 -0.00218 -0.00238 2.79833 R4 2.63849 -0.00006 0.00000 0.00250 0.00278 2.64127 R5 2.25422 -0.00294 0.00000 -0.00302 -0.00067 2.25355 R6 4.64676 0.00030 0.00000 0.04297 0.04411 4.69087 R7 2.80067 -0.00080 0.00000 -0.00635 -0.00558 2.79510 R8 5.14572 -0.00063 0.00000 -0.15958 -0.15924 4.98648 R9 2.04077 -0.00034 0.00000 -0.00177 -0.00083 2.03994 R10 2.05020 0.00006 0.00000 0.00124 0.00124 2.05145 R11 2.87097 -0.00006 0.00000 -0.00199 -0.00081 2.87016 R12 2.03866 0.00007 0.00000 -0.00073 -0.00073 2.03793 R13 2.04981 -0.00002 0.00000 -0.00086 -0.00086 2.04896 R14 2.87105 -0.00031 0.00000 0.00044 0.00044 2.87149 R15 5.66063 -0.00046 0.00000 0.08606 0.08252 5.74316 R16 2.02797 -0.00001 0.00000 0.00007 0.00007 2.02804 R17 2.64017 -0.00053 0.00000 0.00117 0.00235 2.64252 R18 2.59081 0.00069 0.00000 0.00294 0.00330 2.59412 R19 2.02787 0.00006 0.00000 0.00022 0.00022 2.02809 R20 2.59058 0.00018 0.00000 -0.00089 -0.00009 2.59049 R21 2.02963 0.00003 0.00000 -0.00045 0.00069 2.03032 R22 4.24942 -0.00045 0.00000 -0.02794 -0.02900 4.22042 R23 4.72016 -0.00009 0.00000 -0.00181 -0.00132 4.71884 R24 4.96120 -0.00003 0.00000 -0.03337 -0.03343 4.92777 R25 2.03025 -0.00014 0.00000 -0.00051 0.00044 2.03069 R26 4.27546 -0.00018 0.00000 0.03102 0.02945 4.30491 R27 4.73896 -0.00002 0.00000 -0.04801 -0.04785 4.69111 R28 4.98970 -0.00034 0.00000 0.00457 0.00438 4.99408 R29 2.00975 0.00008 0.00000 -0.00166 -0.00121 2.00854 R30 2.59617 0.00007 0.00000 -0.00376 -0.00528 2.59089 R31 2.00868 0.00017 0.00000 0.00229 0.00315 2.01183 A1 2.13383 -0.00038 0.00000 0.00189 0.00218 2.13601 A2 1.86268 0.00019 0.00000 -0.00551 -0.00616 1.85651 A3 2.28638 0.00019 0.00000 0.00381 0.00412 2.29051 A4 2.13350 -0.00001 0.00000 -0.00074 0.00177 2.13527 A5 1.45046 0.00006 0.00000 0.09984 0.10010 1.55056 A6 1.85986 0.00022 0.00000 -0.00063 -0.00213 1.85773 A7 2.28965 -0.00021 0.00000 0.00140 0.00038 2.29003 A8 1.92438 -0.00023 0.00000 -0.00064 -0.00013 1.92425 A9 1.85377 -0.00002 0.00000 -0.00294 -0.00151 1.85226 A10 1.94896 -0.00021 0.00000 -0.00171 -0.00383 1.94513 A11 1.84380 0.00024 0.00000 0.00193 0.00241 1.84621 A12 1.85278 0.00024 0.00000 0.00361 0.00362 1.85640 A13 1.94644 -0.00075 0.00000 0.00285 0.00285 1.94930 A14 1.85059 0.00014 0.00000 -0.00550 -0.00549 1.84510 A15 1.82942 0.00020 0.00000 -0.04503 -0.04765 1.78177 A16 2.13489 -0.00026 0.00000 0.01014 0.00483 2.13972 A17 0.87636 -0.00065 0.00000 0.00028 -0.00010 0.87626 A18 1.31634 0.00030 0.00000 -0.02848 -0.02754 1.28880 A19 2.08308 -0.00001 0.00000 0.00013 -0.00009 2.08298 A20 2.09606 -0.00020 0.00000 -0.00357 -0.00341 2.09265 A21 2.07634 0.00021 0.00000 0.00079 0.00061 2.07695 A22 2.08389 -0.00001 0.00000 -0.00178 -0.00223 2.08166 A23 2.07673 -0.00024 0.00000 -0.00253 -0.00215 2.07458 A24 2.09484 0.00028 0.00000 0.00301 0.00279 2.09764 A25 2.08602 0.00037 0.00000 0.00272 0.00227 2.08830 A26 2.02562 -0.00023 0.00000 -0.01138 -0.01115 2.01447 A27 1.72522 -0.00043 0.00000 0.01982 0.02016 1.74538 A28 2.15340 -0.00046 0.00000 0.02671 0.02590 2.17930 A29 2.09319 -0.00009 0.00000 0.00361 0.00387 2.09706 A30 1.64678 0.00011 0.00000 -0.00277 -0.00350 1.64328 A31 1.50482 0.00016 0.00000 -0.03208 -0.03174 1.47307 A32 1.42477 0.00012 0.00000 0.02059 0.02098 1.44575 A33 2.08377 -0.00018 0.00000 -0.00575 -0.00495 2.07881 A34 2.02615 -0.00006 0.00000 0.00270 0.00274 2.02889 A35 1.72909 0.00015 0.00000 -0.00134 -0.00166 1.72742 A36 2.15742 0.00020 0.00000 -0.00288 -0.00488 2.15254 A37 2.09600 0.00015 0.00000 0.00583 0.00543 2.10142 A38 1.63802 0.00013 0.00000 0.00805 0.00681 1.64483 A39 1.49017 0.00013 0.00000 0.03569 0.03567 1.52585 A40 1.43492 -0.00005 0.00000 -0.03928 -0.03892 1.39600 A41 1.68274 0.00001 0.00000 -0.03282 -0.03267 1.65007 A42 1.53822 0.00008 0.00000 -0.05932 -0.05888 1.47935 A43 2.08971 -0.00003 0.00000 0.00299 0.00248 2.09219 A44 1.88323 -0.00005 0.00000 0.00298 0.00257 1.88580 A45 1.87760 -0.00007 0.00000 -0.00948 -0.01107 1.86653 A46 1.31522 0.00009 0.00000 0.03488 0.03571 1.35093 A47 2.29439 -0.00007 0.00000 -0.00513 -0.00830 2.28609 A48 2.20812 0.00002 0.00000 0.00587 0.00665 2.21478 A49 1.67497 0.00013 0.00000 0.00793 0.00612 1.68109 A50 1.52465 0.00007 0.00000 0.03390 0.03273 1.55738 A51 1.88679 -0.00013 0.00000 0.00062 0.00147 1.88826 A52 2.09092 -0.00003 0.00000 0.00593 0.00469 2.09560 A53 0.80386 -0.00007 0.00000 -0.01518 -0.01477 0.78909 A54 0.91051 -0.00006 0.00000 -0.01859 -0.01806 0.89245 A55 1.73096 -0.00009 0.00000 0.07550 0.07485 1.80581 A56 2.20900 0.00004 0.00000 -0.09102 -0.09085 2.11814 A57 1.87251 0.00006 0.00000 0.01041 0.00965 1.88216 A58 2.28692 0.00006 0.00000 0.01048 0.00831 2.29523 A59 1.32082 0.00007 0.00000 -0.06299 -0.06219 1.25863 A60 2.21027 0.00006 0.00000 0.00679 0.00719 2.21746 D1 3.04851 -0.00009 0.00000 -0.04334 -0.04230 3.00621 D2 -0.11658 -0.00001 0.00000 -0.03579 -0.03566 -0.15224 D3 -1.86491 0.00010 0.00000 0.07020 0.07199 -1.79292 D4 -2.25669 0.00008 0.00000 0.07723 0.07912 -2.17757 D5 2.77077 -0.00008 0.00000 0.07326 0.07425 2.84503 D6 0.06955 0.00002 0.00000 0.04795 0.04822 0.11777 D7 1.25036 0.00018 0.00000 0.07859 0.07938 1.32974 D8 0.85857 0.00016 0.00000 0.08563 0.08652 0.94509 D9 -0.39715 0.00000 0.00000 0.08166 0.08164 -0.31550 D10 -3.09837 0.00010 0.00000 0.05635 0.05561 -3.04276 D11 -3.04293 0.00015 0.00000 0.01345 0.01227 -3.03066 D12 1.75695 -0.00011 0.00000 0.06469 0.06221 1.81915 D13 0.11681 0.00002 0.00000 0.01172 0.01128 0.12809 D14 -1.76971 -0.00031 0.00000 0.13028 0.12635 -1.64335 D15 1.85623 0.00006 0.00000 0.03385 0.03322 1.88945 D16 2.24296 0.00005 0.00000 0.04447 0.04328 2.28625 D17 -0.07056 -0.00002 0.00000 0.01941 0.02006 -0.05050 D18 -2.78655 0.00017 0.00000 -0.01009 -0.01074 -2.79729 D19 -1.26496 -0.00009 0.00000 0.03194 0.03209 -1.23286 D20 -0.87823 -0.00011 0.00000 0.04257 0.04216 -0.83607 D21 3.09143 -0.00017 0.00000 0.01751 0.01893 3.11036 D22 0.37544 0.00002 0.00000 -0.01199 -0.01186 0.36358 D23 -2.77925 0.00007 0.00000 -0.09726 -0.09472 -2.87397 D24 -2.41103 -0.00034 0.00000 -0.13382 -0.13725 -2.54828 D25 -2.73801 0.00002 0.00000 -0.02957 -0.02891 -2.76692 D26 -0.77758 0.00024 0.00000 -0.09751 -0.09464 -0.87222 D27 -0.40937 -0.00017 0.00000 -0.13406 -0.13717 -0.54653 D28 -0.73634 0.00019 0.00000 -0.02982 -0.02883 -0.76517 D29 2.79768 -0.00006 0.00000 0.06621 0.06414 2.86182 D30 -0.75533 -0.00026 0.00000 0.07471 0.07370 -0.68163 D31 1.05810 -0.00026 0.00000 0.05902 0.05841 1.11651 D32 0.96034 -0.00025 0.00000 0.02243 0.02116 0.98150 D33 -1.47770 -0.00006 0.00000 0.06298 0.06182 -1.41587 D34 1.25248 -0.00025 0.00000 0.07148 0.07139 1.32386 D35 3.06590 -0.00026 0.00000 0.05580 0.05609 3.12200 D36 2.96815 -0.00024 0.00000 0.01920 0.01885 2.98699 D37 -2.77703 -0.00014 0.00000 0.02713 0.02760 -2.74943 D38 0.77941 -0.00023 0.00000 0.03902 0.03907 0.81848 D39 -1.02887 -0.00018 0.00000 0.03652 0.03633 -0.99253 D40 -0.91998 0.00004 0.00000 0.00446 0.00412 -0.91586 D41 1.49691 -0.00013 0.00000 0.02454 0.02501 1.52193 D42 -1.22984 -0.00022 0.00000 0.03643 0.03649 -1.19335 D43 -3.03811 -0.00017 0.00000 0.03394 0.03375 -3.00436 D44 -2.92922 0.00006 0.00000 0.00188 0.00153 -2.92769 D45 -2.15933 -0.00017 0.00000 -0.08974 -0.09157 -2.25090 D46 -1.62604 -0.00013 0.00000 -0.08005 -0.08173 -1.70777 D47 2.28760 -0.00033 0.00000 -0.03358 -0.03379 2.25380 D48 -1.36452 -0.00029 0.00000 -0.03378 -0.03584 -1.40036 D49 0.62125 -0.00003 0.00000 0.02882 0.02931 0.65056 D50 1.15454 0.00000 0.00000 0.03852 0.03916 1.19370 D51 -1.21500 -0.00019 0.00000 0.08498 0.08709 -1.12791 D52 1.41606 -0.00016 0.00000 0.08479 0.08504 1.50111 D53 -0.00233 -0.00008 0.00000 -0.02103 -0.02099 -0.02332 D54 -2.89328 -0.00023 0.00000 -0.01569 -0.01450 -2.90778 D55 2.88891 -0.00011 0.00000 -0.03328 -0.03403 2.85488 D56 -0.00204 -0.00025 0.00000 -0.02794 -0.02754 -0.02958 D57 -2.77892 -0.00022 0.00000 0.00377 0.00378 -2.77515 D58 -0.06835 -0.00015 0.00000 -0.01216 -0.01184 -0.08018 D59 1.71126 0.00015 0.00000 -0.01828 -0.01817 1.69309 D60 1.29465 0.00010 0.00000 -0.00809 -0.00731 1.28734 D61 0.61492 -0.00022 0.00000 0.01556 0.01640 0.63132 D62 -2.95769 -0.00015 0.00000 -0.00037 0.00078 -2.95690 D63 -1.17808 0.00015 0.00000 -0.00649 -0.00554 -1.18363 D64 -1.59469 0.00010 0.00000 0.00370 0.00531 -1.58938 D65 -0.61461 -0.00020 0.00000 -0.01111 -0.01149 -0.62611 D66 2.95504 0.00006 0.00000 -0.01906 -0.02068 2.93436 D67 1.17723 0.00002 0.00000 -0.00902 -0.01039 1.16683 D68 1.58958 0.00006 0.00000 0.00649 0.00425 1.59382 D69 2.77922 -0.00030 0.00000 -0.00503 -0.00420 2.77503 D70 0.06569 -0.00004 0.00000 -0.01297 -0.01339 0.05230 D71 -1.71212 -0.00008 0.00000 -0.00294 -0.00310 -1.71522 D72 -1.29977 -0.00004 0.00000 0.01258 0.01154 -1.28823 D73 0.83207 -0.00049 0.00000 0.06539 0.06482 0.89689 D74 -1.10708 -0.00042 0.00000 0.07705 0.07656 -1.03052 D75 2.94033 -0.00016 0.00000 0.07115 0.07008 3.01041 D76 1.00118 -0.00010 0.00000 0.08281 0.08182 1.08301 D77 -0.85355 -0.00009 0.00000 0.07221 0.07265 -0.78090 D78 -0.41751 0.00004 0.00000 -0.01440 -0.01436 -0.43187 D79 1.08527 -0.00017 0.00000 0.07825 0.07887 1.16414 D80 -2.95820 0.00005 0.00000 0.07653 0.07650 -2.88170 D81 -2.52216 0.00017 0.00000 -0.01008 -0.01052 -2.53268 D82 -1.01938 -0.00003 0.00000 0.08257 0.08271 -0.93667 D83 0.00069 0.00001 0.00000 -0.04085 -0.04154 -0.04085 D84 -0.97321 -0.00021 0.00000 -0.05009 -0.05024 -1.02345 D85 -1.78816 -0.00011 0.00000 -0.05420 -0.05295 -1.84111 D86 -1.79211 0.00000 0.00000 -0.09543 -0.09491 -1.88702 D87 2.67944 -0.00024 0.00000 -0.00920 -0.00892 2.67052 D88 1.79892 -0.00004 0.00000 -0.08039 -0.08153 1.71740 D89 0.82502 -0.00025 0.00000 -0.08963 -0.09023 0.73479 D90 0.01007 -0.00015 0.00000 -0.09374 -0.09294 -0.08286 D91 0.00612 -0.00004 0.00000 -0.13498 -0.13490 -0.12878 D92 -1.80551 -0.00028 0.00000 -0.04874 -0.04891 -1.85442 D93 1.81354 0.00003 0.00000 -0.12636 -0.12710 1.68644 D94 0.83964 -0.00018 0.00000 -0.13560 -0.13580 0.70384 D95 0.02469 -0.00008 0.00000 -0.13971 -0.13851 -0.11382 D96 0.02074 0.00003 0.00000 -0.18094 -0.18047 -0.15973 D97 -1.79089 -0.00021 0.00000 -0.09471 -0.09448 -1.88537 D98 -2.66227 0.00013 0.00000 -0.06736 -0.06845 -2.73072 D99 2.64702 -0.00008 0.00000 -0.07659 -0.07716 2.56986 D100 1.83207 0.00001 0.00000 -0.08070 -0.07986 1.75221 D101 1.82812 0.00013 0.00000 -0.12194 -0.12183 1.70629 D102 0.01648 -0.00011 0.00000 -0.03571 -0.03583 -0.01935 Item Value Threshold Converged? Maximum Force 0.010822 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.284167 0.001800 NO RMS Displacement 0.057618 0.001200 NO Predicted change in Energy=-5.280037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981066 -0.561572 2.772273 2 6 0 2.125299 1.684347 3.207518 3 8 0 1.665918 0.717378 2.308904 4 8 0 1.875362 2.843430 3.080323 5 8 0 1.577751 -1.541296 2.249370 6 6 0 4.777528 1.554580 2.025049 7 6 0 4.594183 0.041571 1.629848 8 1 0 3.986701 2.181873 1.642441 9 1 0 5.695204 1.915898 1.571398 10 1 0 3.668866 -0.126855 1.102194 11 1 0 5.389884 -0.233497 0.946604 12 6 0 5.570622 -0.541484 3.857822 13 1 0 5.941952 -1.298297 4.521967 14 6 0 5.669431 0.803435 4.227748 15 1 0 6.095626 1.055833 5.179824 16 6 0 4.737052 -0.887737 2.823555 17 1 0 4.514618 -1.921363 2.632570 18 6 0 4.956773 1.737942 3.522070 19 1 0 4.860066 2.741903 3.892831 20 6 0 2.872151 -0.374556 3.940087 21 1 0 3.027715 -1.175733 4.620982 22 6 0 2.930072 0.966404 4.219765 23 1 0 3.123550 1.416786 5.164816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292247 0.000000 3 O 1.396332 1.397701 0.000000 4 O 3.420542 1.192527 2.271355 0.000000 5 O 1.181502 3.409198 2.261178 4.472681 0.000000 6 C 3.585616 2.906783 3.234749 3.346237 4.457953 7 C 2.915013 3.359039 3.081001 4.164886 3.462389 8 H 3.581282 2.482300 2.823996 2.638733 4.475867 9 H 4.623287 3.933792 4.267964 4.210506 5.418972 10 H 2.413878 3.177332 2.486097 3.994026 2.772980 11 H 3.880817 4.409917 4.077738 5.135377 4.235551 12 C 3.750164 4.153007 4.385270 5.071202 4.419249 13 H 4.392358 5.019042 5.219680 5.980752 4.926459 14 C 4.193529 3.791799 4.440437 4.457928 5.114057 15 H 5.034075 4.477557 5.289523 5.041234 5.978615 16 C 2.775694 3.685689 3.503302 4.709226 3.276891 17 H 2.878790 4.363548 3.896512 5.465291 2.986048 18 C 3.834683 2.849396 3.652814 3.303383 4.877597 19 H 4.522968 3.011150 4.100013 3.094985 5.640952 20 C 1.480810 2.309444 2.303927 3.476812 2.428019 21 H 2.211424 3.315463 3.283910 4.455920 2.803672 22 C 2.308800 1.479102 2.304667 2.435973 3.464070 23 H 3.308086 2.213393 3.281782 2.817516 4.431655 6 7 8 9 10 6 C 0.000000 7 C 1.574483 0.000000 8 H 1.079487 2.224879 0.000000 9 H 1.085578 2.174573 1.730541 0.000000 10 H 2.215405 1.078424 2.392303 2.915312 0.000000 11 H 2.176062 1.084262 2.878737 2.259091 1.731324 12 C 2.895089 2.501451 3.851414 3.358866 3.373734 13 H 3.966030 3.460648 4.922018 4.370102 4.270134 14 C 2.492306 2.913019 3.378680 2.880006 3.825805 15 H 3.455248 3.985648 4.269498 3.731057 4.890295 16 C 2.569857 1.519527 3.373509 3.216570 2.164035 17 H 3.538415 2.205650 4.253892 4.152643 2.505515 18 C 1.518822 2.567031 2.161277 2.093339 3.315414 19 H 2.214759 3.533211 2.478035 2.601690 4.175690 20 C 3.319548 2.911316 3.613409 4.338951 2.957997 21 H 4.153952 3.589224 4.589648 5.096434 3.727343 22 C 2.928450 3.214382 3.039149 3.944787 3.385303 23 H 3.551445 4.068166 3.706415 4.446928 4.380079 11 12 13 14 15 11 H 0.000000 12 C 2.933039 0.000000 13 H 3.771181 1.073192 0.000000 14 C 3.452431 1.398362 2.139652 0.000000 15 H 4.481138 2.138865 2.449147 1.073218 0.000000 16 C 2.092167 1.372748 2.122486 2.387709 3.342932 17 H 2.541154 2.126135 2.448533 3.361950 4.225138 18 C 3.272183 2.384391 3.345014 1.370826 2.123772 19 H 4.220660 3.359575 4.229599 2.127180 2.454748 20 C 3.914054 2.704880 3.258153 3.048801 3.738149 21 H 4.468635 2.729662 2.918493 3.324214 3.834615 22 C 4.266617 3.062227 3.780426 2.744214 3.309146 23 H 5.064881 3.395764 3.965895 2.781331 2.993952 16 17 18 19 20 16 C 0.000000 17 H 1.074399 0.000000 18 C 2.725875 3.791731 0.000000 19 H 3.785865 4.842895 1.074595 0.000000 20 C 2.233351 2.607663 2.997171 3.696803 0.000000 21 H 2.497102 2.592416 3.663109 4.385838 1.062874 22 C 2.941500 3.656388 2.278062 2.642755 1.371040 23 H 3.660017 4.414813 2.482431 2.527719 2.184506 21 22 23 21 H 0.000000 22 C 2.181573 0.000000 23 H 2.650678 1.064612 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520252 1.073370 -0.182290 2 6 0 -1.335438 -1.210999 -0.225876 3 8 0 -1.934580 -0.120714 0.411207 4 8 0 -1.622790 -2.338769 0.034285 5 8 0 -1.995955 2.117859 0.098240 6 6 0 1.060239 -0.862457 1.383049 7 6 0 0.832507 0.691385 1.495778 8 1 0 0.203231 -1.431923 1.709454 9 1 0 1.874584 -1.135980 2.046756 10 1 0 -0.170315 0.928739 1.813596 11 1 0 1.495469 1.080813 2.260272 12 6 0 2.205826 0.929215 -0.581404 13 1 0 2.703445 1.576847 -1.277601 14 6 0 2.348539 -0.455764 -0.711341 15 1 0 2.936165 -0.849281 -1.518582 16 6 0 1.204230 1.423067 0.216940 17 1 0 0.967415 2.470899 0.199621 18 6 0 1.504922 -1.276745 -0.008871 19 1 0 1.460986 -2.327705 -0.228660 20 6 0 -0.435347 0.716490 -1.124848 21 1 0 -0.146146 1.402499 -1.883436 22 6 0 -0.349135 -0.650909 -1.175218 23 1 0 0.005220 -1.241835 -1.986783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013197 0.9069167 0.6911842 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3326558437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602785235 A.U. after 16 cycles Convg = 0.5893D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005443576 0.014942846 0.007600347 2 6 -0.001127803 -0.000329287 -0.000108007 3 8 -0.002392680 0.001986239 0.000349811 4 8 0.000480187 -0.002155074 -0.000434078 5 8 -0.005786913 -0.015366536 -0.008514565 6 6 0.000876028 -0.005388867 -0.000874649 7 6 0.000155686 0.005684882 0.001779750 8 1 -0.001515666 -0.001901561 0.000364297 9 1 -0.000312982 -0.000559986 -0.000065565 10 1 0.000249988 0.001319272 0.000071144 11 1 0.000176623 0.000982905 -0.000208167 12 6 -0.000339295 0.000395025 0.000144297 13 1 0.000082513 0.000047417 0.000055531 14 6 -0.001666707 -0.000507168 -0.000321182 15 1 0.000379379 0.000056605 -0.000183411 16 6 0.002687057 -0.000573062 -0.000590711 17 1 0.000160527 -0.000125891 0.000769458 18 6 0.000062511 -0.000817199 -0.000339924 19 1 0.001033789 -0.000500044 -0.000308715 20 6 0.001734954 -0.000501333 -0.001633188 21 1 -0.001477282 0.000251223 0.000984884 22 6 0.002448978 0.004163697 0.002206397 23 1 -0.001352469 -0.001104102 -0.000743756 ------------------------------------------------------------------- Cartesian Forces: Max 0.015366536 RMS 0.003404487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018485947 RMS 0.002064579 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 26 27 33 34 35 36 37 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04139 -0.00040 0.00098 0.00189 0.00444 Eigenvalues --- 0.00810 0.00926 0.01159 0.01467 0.01536 Eigenvalues --- 0.01604 0.01671 0.02117 0.02293 0.02515 Eigenvalues --- 0.02766 0.03417 0.03502 0.03559 0.04345 Eigenvalues --- 0.04689 0.05007 0.05438 0.06273 0.06367 Eigenvalues --- 0.07094 0.07494 0.08349 0.08657 0.09456 Eigenvalues --- 0.12815 0.14140 0.14243 0.14426 0.16836 Eigenvalues --- 0.17986 0.19230 0.20637 0.20860 0.22337 Eigenvalues --- 0.23352 0.24885 0.25827 0.29149 0.30361 Eigenvalues --- 0.30685 0.31424 0.32683 0.33465 0.39698 Eigenvalues --- 0.40155 0.40242 0.40425 0.40847 0.42939 Eigenvalues --- 0.44106 0.48785 0.52167 0.57629 0.73688 Eigenvalues --- 0.81876 0.85137 1.64352 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.43304 -0.40770 -0.28652 -0.27086 -0.24816 R27 D57 D38 D69 D42 1 -0.24225 0.13647 0.12663 -0.12080 0.11420 RFO step: Lambda0=1.089420073D-06 Lambda=-1.59312942D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02795757 RMS(Int)= 0.00082064 Iteration 2 RMS(Cart)= 0.00072343 RMS(Int)= 0.00043795 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00043795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63868 -0.00147 0.00000 0.00221 0.00198 2.64066 R2 2.23272 0.01849 0.00000 -0.00520 -0.00520 2.22751 R3 2.79833 0.00178 0.00000 -0.00756 -0.00783 2.79050 R4 2.64127 -0.00234 0.00000 -0.00466 -0.00454 2.63674 R5 2.25355 -0.00284 0.00000 -0.00699 -0.00613 2.24742 R6 4.69087 -0.00104 0.00000 -0.03914 -0.03785 4.65302 R7 2.79510 0.00089 0.00000 0.01152 0.01251 2.80761 R8 4.98648 0.00180 0.00000 0.13806 0.13710 5.12358 R9 2.03994 0.00223 0.00000 -0.00666 -0.00659 2.03335 R10 2.05145 -0.00042 0.00000 -0.00131 -0.00131 2.05014 R11 2.87016 0.00226 0.00000 -0.00007 -0.00021 2.86994 R12 2.03793 -0.00046 0.00000 0.00088 0.00088 2.03881 R13 2.04896 0.00001 0.00000 0.00108 0.00108 2.05004 R14 2.87149 0.00354 0.00000 -0.00491 -0.00491 2.86658 R15 5.74316 -0.00240 0.00000 -0.16299 -0.16432 5.57884 R16 2.02804 0.00003 0.00000 0.00004 0.00004 2.02808 R17 2.64252 -0.00454 0.00000 -0.00330 -0.00330 2.63922 R18 2.59412 -0.00302 0.00000 -0.00507 -0.00509 2.58903 R19 2.02809 0.00000 0.00000 -0.00004 -0.00004 2.02805 R20 2.59049 -0.00189 0.00000 -0.00161 -0.00159 2.58890 R21 2.03032 0.00172 0.00000 0.00060 0.00057 2.03089 R22 4.22042 0.00032 0.00000 0.05694 0.05713 4.27755 R23 4.71884 0.00138 0.00000 -0.00429 -0.00440 4.71444 R24 4.92777 -0.00156 0.00000 0.10813 0.10812 5.03589 R25 2.03069 0.00028 0.00000 -0.00222 -0.00233 2.02836 R26 4.30491 -0.00005 0.00000 -0.05121 -0.05126 4.25366 R27 4.69111 0.00038 0.00000 0.00828 0.00872 4.69984 R28 4.99408 -0.00081 0.00000 -0.02847 -0.02840 4.96568 R29 2.00854 -0.00008 0.00000 -0.00199 -0.00189 2.00665 R30 2.59089 -0.00087 0.00000 0.00124 0.00131 2.59219 R31 2.01183 -0.00137 0.00000 0.00141 0.00158 2.01341 A1 2.13601 -0.00039 0.00000 -0.00341 -0.00321 2.13281 A2 1.85651 0.00086 0.00000 0.00174 0.00134 1.85785 A3 2.29051 -0.00048 0.00000 0.00163 0.00183 2.29233 A4 2.13527 -0.00195 0.00000 -0.00007 -0.00005 2.13521 A5 1.55056 -0.00216 0.00000 -0.01819 -0.01790 1.53266 A6 1.85773 0.00205 0.00000 0.00065 0.00050 1.85823 A7 2.29003 -0.00011 0.00000 -0.00022 -0.00029 2.28974 A8 1.92425 -0.00099 0.00000 0.00170 0.00163 1.92588 A9 1.85226 -0.00021 0.00000 0.00673 0.00654 1.85880 A10 1.94513 -0.00097 0.00000 -0.00101 -0.00208 1.94304 A11 1.84621 0.00036 0.00000 0.00636 0.00740 1.85361 A12 1.85640 -0.00056 0.00000 -0.00056 -0.00056 1.85584 A13 1.94930 0.00173 0.00000 -0.00571 -0.00571 1.94359 A14 1.84510 0.00132 0.00000 0.00233 0.00233 1.84743 A15 1.78177 0.00101 0.00000 0.06844 0.06821 1.84998 A16 2.13972 0.00024 0.00000 0.04353 0.04183 2.18155 A17 0.87626 -0.00021 0.00000 0.01157 0.01040 0.88666 A18 1.28880 0.00048 0.00000 0.04136 0.04160 1.33040 A19 2.08298 0.00219 0.00000 -0.00143 -0.00155 2.08144 A20 2.09265 0.00180 0.00000 0.00357 0.00348 2.09613 A21 2.07695 -0.00371 0.00000 0.00249 0.00252 2.07947 A22 2.08166 0.00138 0.00000 -0.00003 -0.00010 2.08156 A23 2.07458 -0.00202 0.00000 0.00312 0.00326 2.07783 A24 2.09764 0.00103 0.00000 -0.00225 -0.00233 2.09531 A25 2.08830 -0.00368 0.00000 0.00608 0.00585 2.09415 A26 2.01447 0.00396 0.00000 0.00109 0.00140 2.01587 A27 1.74538 -0.00184 0.00000 -0.01930 -0.01922 1.72616 A28 2.17930 -0.00156 0.00000 -0.01876 -0.01889 2.16041 A29 2.09706 -0.00024 0.00000 -0.00754 -0.00766 2.08940 A30 1.64328 0.00311 0.00000 -0.01205 -0.01200 1.63128 A31 1.47307 0.00196 0.00000 -0.01193 -0.01175 1.46132 A32 1.44575 -0.00053 0.00000 0.02925 0.02926 1.47500 A33 2.07881 -0.00086 0.00000 0.00436 0.00475 2.08356 A34 2.02889 0.00175 0.00000 -0.00199 -0.00203 2.02686 A35 1.72742 -0.00113 0.00000 -0.01126 -0.01170 1.71573 A36 2.15254 -0.00121 0.00000 -0.01143 -0.01199 2.14054 A37 2.10142 -0.00115 0.00000 -0.00625 -0.00654 2.09488 A38 1.64483 0.00217 0.00000 0.00923 0.00928 1.65411 A39 1.52585 0.00156 0.00000 0.00725 0.00702 1.53287 A40 1.39600 -0.00013 0.00000 0.01077 0.01127 1.40726 A41 1.65007 0.00182 0.00000 0.01497 0.01498 1.66506 A42 1.47935 0.00046 0.00000 0.02029 0.02037 1.49971 A43 2.09219 -0.00025 0.00000 0.00389 0.00387 2.09606 A44 1.88580 -0.00038 0.00000 0.00710 0.00714 1.89294 A45 1.86653 -0.00276 0.00000 -0.00259 -0.00277 1.86376 A46 1.35093 0.00111 0.00000 -0.02318 -0.02338 1.32755 A47 2.28609 -0.00222 0.00000 -0.01373 -0.01396 2.27213 A48 2.21478 0.00081 0.00000 -0.00066 -0.00100 2.21378 A49 1.68109 0.00096 0.00000 0.05282 0.05287 1.73395 A50 1.55738 0.00078 0.00000 0.04125 0.04144 1.59882 A51 1.88826 -0.00135 0.00000 -0.00653 -0.00755 1.88071 A52 2.09560 0.00017 0.00000 -0.02257 -0.02432 2.07128 A53 0.78909 0.00093 0.00000 0.02443 0.02448 0.81358 A54 0.89245 0.00123 0.00000 0.02661 0.02679 0.91924 A55 1.80581 -0.00337 0.00000 -0.01427 -0.01475 1.79106 A56 2.11814 0.00181 0.00000 0.04840 0.04907 2.16721 A57 1.88216 -0.00190 0.00000 0.00447 0.00450 1.88666 A58 2.29523 -0.00167 0.00000 0.00599 0.00596 2.30119 A59 1.25863 0.00052 0.00000 0.02700 0.02763 1.28626 A60 2.21746 0.00140 0.00000 -0.00808 -0.00942 2.20803 D1 3.00621 0.00180 0.00000 0.03178 0.03163 3.03783 D2 -0.15224 0.00116 0.00000 0.02984 0.02972 -0.12253 D3 -1.79292 0.00190 0.00000 -0.05553 -0.05554 -1.84846 D4 -2.17757 0.00182 0.00000 -0.04502 -0.04517 -2.22274 D5 2.84503 0.00015 0.00000 -0.02925 -0.02927 2.81575 D6 0.11777 -0.00044 0.00000 -0.05128 -0.05131 0.06645 D7 1.32974 0.00119 0.00000 -0.05777 -0.05776 1.27198 D8 0.94509 0.00111 0.00000 -0.04726 -0.04740 0.89770 D9 -0.31550 -0.00057 0.00000 -0.03149 -0.03149 -0.34699 D10 -3.04276 -0.00116 0.00000 -0.05353 -0.05353 -3.09629 D11 -3.03066 -0.00186 0.00000 0.02030 0.02057 -3.01009 D12 1.81915 -0.00279 0.00000 -0.06696 -0.06718 1.75198 D13 0.12809 -0.00126 0.00000 0.00072 0.00083 0.12892 D14 -1.64335 -0.00248 0.00000 -0.04790 -0.04882 -1.69217 D15 1.88945 -0.00108 0.00000 -0.00988 -0.00962 1.87984 D16 2.28625 -0.00095 0.00000 -0.01109 -0.01056 2.27568 D17 -0.05050 0.00092 0.00000 -0.03398 -0.03381 -0.08431 D18 -2.79729 0.00011 0.00000 0.05203 0.05090 -2.74639 D19 -1.23286 -0.00039 0.00000 -0.03188 -0.03179 -1.26465 D20 -0.83607 -0.00026 0.00000 -0.03308 -0.03273 -0.86881 D21 3.11036 0.00162 0.00000 -0.05597 -0.05598 3.05439 D22 0.36358 0.00080 0.00000 0.03003 0.02873 0.39231 D23 -2.87397 0.00008 0.00000 0.03931 0.03998 -2.83399 D24 -2.54828 -0.00006 0.00000 0.06053 0.06085 -2.48743 D25 -2.76692 -0.00019 0.00000 0.01742 0.01767 -2.74925 D26 -0.87222 -0.00010 0.00000 0.05014 0.05143 -0.82079 D27 -0.54653 -0.00024 0.00000 0.07136 0.07231 -0.47423 D28 -0.76517 -0.00036 0.00000 0.02825 0.02913 -0.73604 D29 2.86182 0.00152 0.00000 -0.06782 -0.06771 2.79411 D30 -0.68163 0.00060 0.00000 -0.07937 -0.07904 -0.76067 D31 1.11651 -0.00013 0.00000 -0.07309 -0.07283 1.04367 D32 0.98150 0.00099 0.00000 -0.07292 -0.07231 0.90919 D33 -1.41587 0.00099 0.00000 -0.05677 -0.05679 -1.47267 D34 1.32386 0.00007 0.00000 -0.06832 -0.06813 1.25573 D35 3.12200 -0.00066 0.00000 -0.06204 -0.06192 3.06008 D36 2.98699 0.00046 0.00000 -0.06188 -0.06140 2.92559 D37 -2.74943 0.00056 0.00000 0.00677 0.00670 -2.74273 D38 0.81848 0.00043 0.00000 0.00962 0.00964 0.82813 D39 -0.99253 0.00207 0.00000 -0.01760 -0.01767 -1.01021 D40 -0.91586 -0.00104 0.00000 -0.01973 -0.01961 -0.93547 D41 1.52193 -0.00039 0.00000 0.00896 0.00889 1.53081 D42 -1.19335 -0.00052 0.00000 0.01180 0.01183 -1.18152 D43 -3.00436 0.00112 0.00000 -0.01541 -0.01549 -3.01985 D44 -2.92769 -0.00199 0.00000 -0.01755 -0.01743 -2.94512 D45 -2.25090 0.00063 0.00000 0.00682 0.00592 -2.24499 D46 -1.70777 0.00022 0.00000 -0.00475 -0.00539 -1.71316 D47 2.25380 0.00004 0.00000 -0.01410 -0.01478 2.23902 D48 -1.40036 0.00000 0.00000 0.02231 0.02202 -1.37835 D49 0.65056 0.00049 0.00000 -0.03151 -0.03111 0.61946 D50 1.19370 0.00007 0.00000 -0.04308 -0.04242 1.15128 D51 -1.12791 -0.00011 0.00000 -0.05242 -0.05181 -1.17972 D52 1.50111 -0.00015 0.00000 -0.01602 -0.01501 1.48610 D53 -0.02332 0.00004 0.00000 0.00045 0.00048 -0.02284 D54 -2.90778 -0.00176 0.00000 -0.00282 -0.00275 -2.91053 D55 2.85488 0.00150 0.00000 0.02051 0.02053 2.87541 D56 -0.02958 -0.00030 0.00000 0.01724 0.01730 -0.01228 D57 -2.77515 -0.00151 0.00000 -0.00283 -0.00282 -2.77797 D58 -0.08018 -0.00040 0.00000 -0.00348 -0.00348 -0.08367 D59 1.69309 -0.00043 0.00000 0.02574 0.02573 1.71883 D60 1.28734 0.00024 0.00000 0.02528 0.02539 1.31273 D61 0.63132 -0.00303 0.00000 -0.02223 -0.02227 0.60905 D62 -2.95690 -0.00192 0.00000 -0.02288 -0.02293 -2.97983 D63 -1.18363 -0.00196 0.00000 0.00634 0.00629 -1.17734 D64 -1.58938 -0.00129 0.00000 0.00588 0.00595 -1.58343 D65 -0.62611 0.00229 0.00000 0.01233 0.01263 -0.61347 D66 2.93436 0.00257 0.00000 0.02324 0.02322 2.95758 D67 1.16683 0.00208 0.00000 0.00555 0.00547 1.17230 D68 1.59382 0.00155 0.00000 0.00501 0.00465 1.59847 D69 2.77503 0.00043 0.00000 0.00869 0.00903 2.78406 D70 0.05230 0.00071 0.00000 0.01960 0.01962 0.07193 D71 -1.71522 0.00022 0.00000 0.00190 0.00187 -1.71335 D72 -1.28823 -0.00031 0.00000 0.00136 0.00105 -1.28718 D73 0.89689 0.00588 0.00000 0.00051 0.00035 0.89723 D74 -1.03052 0.00618 0.00000 -0.01184 -0.01204 -1.04256 D75 3.01041 0.00250 0.00000 0.00009 0.00013 3.01055 D76 1.08301 0.00281 0.00000 -0.01226 -0.01225 1.07075 D77 -0.78090 -0.00157 0.00000 -0.01643 -0.01600 -0.79690 D78 -0.43187 -0.00042 0.00000 0.01587 0.01626 -0.41561 D79 1.16414 -0.00312 0.00000 -0.00182 -0.00156 1.16258 D80 -2.88170 -0.00098 0.00000 -0.02099 -0.02083 -2.90253 D81 -2.53268 0.00018 0.00000 0.01131 0.01143 -2.52125 D82 -0.93667 -0.00252 0.00000 -0.00638 -0.00639 -0.94306 D83 -0.04085 -0.00026 0.00000 0.05172 0.05162 0.01077 D84 -1.02345 0.00018 0.00000 0.01563 0.01549 -1.00797 D85 -1.84111 -0.00001 0.00000 -0.00707 -0.00698 -1.84808 D86 -1.88702 0.00095 0.00000 -0.00546 -0.00539 -1.89241 D87 2.67052 0.00020 0.00000 -0.04619 -0.04592 2.62460 D88 1.71740 0.00056 0.00000 0.07006 0.06994 1.78734 D89 0.73479 0.00100 0.00000 0.03396 0.03381 0.76860 D90 -0.08286 0.00081 0.00000 0.01127 0.01135 -0.07152 D91 -0.12878 0.00177 0.00000 0.01287 0.01294 -0.11584 D92 -1.85442 0.00102 0.00000 -0.02785 -0.02760 -1.88202 D93 1.68644 -0.00101 0.00000 0.08041 0.08006 1.76650 D94 0.70384 -0.00057 0.00000 0.04432 0.04393 0.74776 D95 -0.11382 -0.00076 0.00000 0.02162 0.02146 -0.09235 D96 -0.15973 0.00020 0.00000 0.02323 0.02305 -0.13668 D97 -1.88537 -0.00055 0.00000 -0.01750 -0.01748 -1.90286 D98 -2.73072 -0.00055 0.00000 0.02609 0.02597 -2.70475 D99 2.56986 -0.00011 0.00000 -0.01001 -0.01016 2.55970 D100 1.75221 -0.00030 0.00000 -0.03271 -0.03262 1.71959 D101 1.70629 0.00066 0.00000 -0.03110 -0.03103 1.67526 D102 -0.01935 -0.00009 0.00000 -0.07182 -0.07157 -0.09092 Item Value Threshold Converged? Maximum Force 0.018486 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.148642 0.001800 NO RMS Displacement 0.028069 0.001200 NO Predicted change in Energy=-7.816485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.972464 -0.531676 2.762932 2 6 0 2.089191 1.710617 3.225299 3 8 0 1.616794 0.748956 2.331479 4 8 0 1.796704 2.859943 3.136423 5 8 0 1.592355 -1.505902 2.219011 6 6 0 4.774466 1.535616 2.025546 7 6 0 4.622140 0.020692 1.627996 8 1 0 3.946055 2.116995 1.660153 9 1 0 5.664811 1.937124 1.553257 10 1 0 3.701738 -0.162152 1.095613 11 1 0 5.425299 -0.245814 0.949192 12 6 0 5.574243 -0.554062 3.868237 13 1 0 5.944654 -1.306337 4.538059 14 6 0 5.672109 0.791026 4.231135 15 1 0 6.096702 1.048145 5.182641 16 6 0 4.763618 -0.905369 2.821088 17 1 0 4.563226 -1.943322 2.627479 18 6 0 4.965533 1.724966 3.520243 19 1 0 4.891811 2.732718 3.882330 20 6 0 2.866761 -0.348463 3.923627 21 1 0 3.031977 -1.149983 4.600270 22 6 0 2.948992 0.992385 4.201132 23 1 0 3.115746 1.432887 5.156817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292441 0.000000 3 O 1.397380 1.395301 0.000000 4 O 3.416645 1.189284 2.266400 0.000000 5 O 1.178749 3.406678 2.257793 4.465871 0.000000 6 C 3.559305 2.946309 3.268535 3.443103 4.406142 7 C 2.934958 3.438467 3.171334 4.280162 3.443746 8 H 3.482333 2.462270 2.783463 2.711283 4.356330 9 H 4.603445 3.953744 4.289966 4.280217 5.374248 10 H 2.430409 3.262382 2.589299 4.114258 2.741747 11 H 3.910683 4.487528 4.171929 5.253228 4.229860 12 C 3.767627 4.205678 4.440820 5.144004 4.413771 13 H 4.419216 5.068525 5.274808 6.043837 4.935617 14 C 4.194346 3.833361 4.478397 4.527425 5.095970 15 H 5.035888 4.508903 5.318667 5.095057 5.966188 16 C 2.816660 3.762889 3.588734 4.804122 3.283298 17 H 2.953496 4.453033 4.002178 5.566329 3.030553 18 C 3.824188 2.891460 3.685079 3.387767 4.848715 19 H 4.520166 3.054678 4.131123 3.186259 5.623072 20 C 1.476668 2.309131 2.302538 3.472547 2.422703 21 H 2.209227 3.310955 3.279653 4.443901 2.805278 22 C 2.311880 1.485721 2.308595 2.439087 3.465647 23 H 3.301103 2.204928 3.270650 2.803275 4.425822 6 7 8 9 10 6 C 0.000000 7 C 1.573608 0.000000 8 H 1.076001 2.202864 0.000000 9 H 1.084887 2.182993 1.731444 0.000000 10 H 2.213129 1.078891 2.360701 2.910336 0.000000 11 H 2.180737 1.084834 2.876890 2.277604 1.731792 12 C 2.898604 2.501104 3.828991 3.401962 3.368577 13 H 3.969730 3.460999 4.898565 4.416717 4.265004 14 C 2.494954 2.910700 3.368590 2.912837 3.823926 15 H 3.457338 3.983151 4.263290 3.761548 4.889220 16 C 2.567374 1.516929 3.339291 3.240264 2.158060 17 H 3.536941 2.204492 4.219335 4.174362 2.502266 18 C 1.518709 2.569643 2.157071 2.098341 3.322232 19 H 2.212344 3.536923 2.492315 2.579744 4.190744 20 C 3.285088 2.913341 3.516628 4.321070 2.954583 21 H 4.108273 3.568404 4.489206 5.074084 3.702298 22 C 2.891475 3.219416 2.952196 3.908893 3.397621 23 H 3.544963 4.088531 3.658425 4.442705 4.402375 11 12 13 14 15 11 H 0.000000 12 C 2.939052 0.000000 13 H 3.778148 1.073212 0.000000 14 C 3.450667 1.396615 2.137151 0.000000 15 H 4.477411 2.137215 2.445852 1.073198 0.000000 16 C 2.092087 1.370055 2.122171 2.385654 3.342195 17 H 2.537981 2.119358 2.442214 3.358272 4.222473 18 C 3.271951 2.384449 3.344163 1.369986 2.121603 19 H 4.214209 3.356909 4.225214 2.121485 2.445478 20 C 3.924783 2.715842 3.281536 3.043514 3.737399 21 H 4.458238 2.711846 2.917534 3.297586 3.816211 22 C 4.270872 3.065005 3.790994 2.730716 3.297658 23 H 5.084897 3.413591 3.986092 2.793540 3.005794 16 17 18 19 20 16 C 0.000000 17 H 1.074703 0.000000 18 C 2.729148 3.796737 0.000000 19 H 3.791879 4.852625 1.073362 0.000000 20 C 2.263583 2.664877 2.977696 3.687304 0.000000 21 H 2.494776 2.620308 3.629109 4.364606 1.061874 22 C 2.966287 3.701420 2.250938 2.627725 1.371730 23 H 3.693041 4.459992 2.487046 2.543282 2.180815 21 22 23 21 H 0.000000 22 C 2.180811 0.000000 23 H 2.643478 1.065449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452605 1.145143 -0.198602 2 6 0 -1.441768 -1.147272 -0.198345 3 8 0 -1.976899 -0.004768 0.397628 4 8 0 -1.836551 -2.240488 0.053494 5 8 0 -1.837968 2.225338 0.073656 6 6 0 1.012492 -0.859062 1.406112 7 6 0 0.918837 0.710243 1.475047 8 1 0 0.090844 -1.316172 1.721380 9 1 0 1.776869 -1.198178 2.097275 10 1 0 -0.059378 1.038745 1.789987 11 1 0 1.617064 1.070322 2.223169 12 6 0 2.272573 0.778271 -0.626926 13 1 0 2.808350 1.362589 -1.350320 14 6 0 2.320633 -0.615367 -0.704380 15 1 0 2.875097 -1.077865 -1.498370 16 6 0 1.330418 1.370012 0.172596 17 1 0 1.184940 2.433831 0.126634 18 6 0 1.433013 -1.353639 0.033147 19 1 0 1.339462 -2.409096 -0.138218 20 6 0 -0.395836 0.691186 -1.124728 21 1 0 -0.056636 1.331811 -1.900692 22 6 0 -0.376968 -0.680413 -1.123338 23 1 0 -0.089998 -1.311265 -1.932569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2051860 0.8931421 0.6817977 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4158177069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602760191 A.U. after 15 cycles Convg = 0.4885D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006390363 0.019625574 0.009004668 2 6 0.000709414 -0.005858307 0.000650454 3 8 -0.000619102 0.001603474 -0.001083621 4 8 0.000678170 0.003214325 -0.000887779 5 8 -0.007963928 -0.020469606 -0.011174113 6 6 -0.000502475 -0.007011059 -0.001204074 7 6 0.001098787 0.005822492 0.002105747 8 1 -0.001812341 0.001766399 -0.000672527 9 1 -0.000001788 -0.001202271 -0.000452956 10 1 0.000033722 0.001171538 -0.000201837 11 1 0.000150955 0.001309305 -0.000134935 12 6 0.001100409 0.000429922 -0.000076724 13 1 -0.000285705 -0.000212251 -0.000124609 14 6 -0.000569874 0.000291357 0.001022587 15 1 0.000485285 0.000115662 -0.000194147 16 6 0.002389742 -0.001368296 -0.000253161 17 1 -0.001701457 0.000327903 0.001103246 18 6 -0.001180169 -0.001034567 -0.001241049 19 1 0.000300260 0.000501278 -0.000046561 20 6 0.004689425 -0.001117370 -0.000384593 21 1 -0.001876931 -0.000302806 0.001257626 22 6 -0.002412796 0.003565838 0.003966509 23 1 0.000900034 -0.001168533 -0.000978148 ------------------------------------------------------------------- Cartesian Forces: Max 0.020469606 RMS 0.004427992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024642243 RMS 0.002391801 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 25 26 27 33 34 35 37 38 40 41 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04176 -0.00167 0.00208 0.00389 0.00609 Eigenvalues --- 0.00886 0.01006 0.01192 0.01468 0.01537 Eigenvalues --- 0.01587 0.01661 0.02122 0.02310 0.02517 Eigenvalues --- 0.02760 0.03423 0.03517 0.03565 0.04356 Eigenvalues --- 0.04738 0.05073 0.05448 0.06272 0.06382 Eigenvalues --- 0.07036 0.07498 0.08397 0.08682 0.09519 Eigenvalues --- 0.12818 0.14171 0.14327 0.14460 0.16927 Eigenvalues --- 0.18089 0.19289 0.20670 0.20901 0.22438 Eigenvalues --- 0.23405 0.24964 0.25927 0.29120 0.30539 Eigenvalues --- 0.30732 0.31514 0.32731 0.33659 0.39701 Eigenvalues --- 0.40152 0.40243 0.40428 0.40849 0.42952 Eigenvalues --- 0.44130 0.48887 0.52218 0.57678 0.74570 Eigenvalues --- 0.82743 0.86224 1.65474 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 -0.42810 -0.41082 -0.28709 -0.26975 -0.24425 R23 D57 D38 D69 D42 1 -0.23179 0.13523 0.12422 -0.12140 0.11225 RFO step: Lambda0=4.613320954D-06 Lambda=-2.14746573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03291416 RMS(Int)= 0.00105672 Iteration 2 RMS(Cart)= 0.00104537 RMS(Int)= 0.00053458 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00053457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64066 -0.00138 0.00000 -0.00750 -0.00706 2.63360 R2 2.22751 0.02464 0.00000 0.03160 0.03160 2.25912 R3 2.79050 0.00325 0.00000 0.01557 0.01562 2.80611 R4 2.63674 -0.00153 0.00000 0.00763 0.00782 2.64456 R5 2.24742 0.00214 0.00000 0.00873 0.00893 2.25635 R6 4.65302 -0.00157 0.00000 -0.02958 -0.02926 4.62375 R7 2.80761 0.00014 0.00000 -0.01719 -0.01726 2.79035 R8 5.12358 0.00092 0.00000 -0.02283 -0.02249 5.10109 R9 2.03335 0.00293 0.00000 0.00607 0.00690 2.04024 R10 2.05014 -0.00025 0.00000 0.00029 0.00029 2.05043 R11 2.86994 0.00322 0.00000 -0.00209 -0.00097 2.86897 R12 2.03881 -0.00013 0.00000 -0.00081 -0.00081 2.03800 R13 2.05004 -0.00013 0.00000 -0.00082 -0.00082 2.04922 R14 2.86658 0.00356 0.00000 0.00886 0.00886 2.87544 R15 5.57884 -0.00074 0.00000 -0.06354 -0.06483 5.51401 R16 2.02808 -0.00003 0.00000 0.00010 0.00010 2.02818 R17 2.63922 -0.00359 0.00000 -0.00125 -0.00155 2.63767 R18 2.58903 -0.00253 0.00000 0.00479 0.00457 2.59359 R19 2.02805 0.00005 0.00000 -0.00029 -0.00029 2.02776 R20 2.58890 -0.00047 0.00000 -0.00116 -0.00123 2.58767 R21 2.03089 0.00201 0.00000 -0.00049 -0.00055 2.03035 R22 4.27755 0.00020 0.00000 -0.09774 -0.09762 4.17993 R23 4.71444 0.00133 0.00000 -0.04750 -0.04784 4.66660 R24 5.03589 -0.00242 0.00000 -0.14488 -0.14456 4.89133 R25 2.02836 0.00092 0.00000 0.00264 0.00286 2.03122 R26 4.25366 -0.00002 0.00000 0.08389 0.08344 4.33709 R27 4.69984 0.00013 0.00000 0.03168 0.03131 4.73115 R28 4.96568 -0.00053 0.00000 0.12475 0.12473 5.09041 R29 2.00665 0.00040 0.00000 0.00036 0.00081 2.00746 R30 2.59219 -0.00038 0.00000 0.00559 0.00551 2.59770 R31 2.01341 -0.00112 0.00000 -0.00219 -0.00173 2.01168 A1 2.13281 -0.00013 0.00000 0.00456 0.00454 2.13735 A2 1.85785 0.00059 0.00000 0.00302 0.00283 1.86068 A3 2.29233 -0.00048 0.00000 -0.00800 -0.00801 2.28432 A4 2.13521 -0.00166 0.00000 -0.00569 -0.00560 2.12961 A5 1.53266 -0.00225 0.00000 0.02895 0.02964 1.56230 A6 1.85823 0.00236 0.00000 0.00690 0.00671 1.86494 A7 2.28974 -0.00070 0.00000 -0.00125 -0.00126 2.28848 A8 1.92588 -0.00107 0.00000 -0.00543 -0.00536 1.92052 A9 1.85880 -0.00051 0.00000 -0.00634 -0.00601 1.85279 A10 1.94304 -0.00111 0.00000 -0.00239 -0.00162 1.94143 A11 1.85361 0.00061 0.00000 0.00580 0.00534 1.85896 A12 1.85584 -0.00065 0.00000 0.00029 0.00029 1.85612 A13 1.94359 0.00173 0.00000 0.00477 0.00477 1.94836 A14 1.84743 0.00166 0.00000 -0.00052 -0.00052 1.84691 A15 1.84998 0.00018 0.00000 0.02398 0.02312 1.87310 A16 2.18155 0.00029 0.00000 0.04472 0.04373 2.22529 A17 0.88666 0.00028 0.00000 0.00638 0.00654 0.89320 A18 1.33040 0.00011 0.00000 0.02543 0.02533 1.35572 A19 2.08144 0.00268 0.00000 0.00246 0.00213 2.08357 A20 2.09613 0.00157 0.00000 -0.00005 -0.00016 2.09597 A21 2.07947 -0.00406 0.00000 -0.00473 -0.00443 2.07504 A22 2.08156 0.00137 0.00000 0.00234 0.00192 2.08348 A23 2.07783 -0.00201 0.00000 0.00233 0.00280 2.08064 A24 2.09531 0.00097 0.00000 -0.00056 -0.00089 2.09442 A25 2.09415 -0.00457 0.00000 -0.01206 -0.01188 2.08228 A26 2.01587 0.00403 0.00000 0.00218 0.00318 2.01906 A27 1.72616 -0.00171 0.00000 0.02176 0.02175 1.74792 A28 2.16041 -0.00126 0.00000 0.02971 0.02932 2.18973 A29 2.08940 0.00060 0.00000 0.01118 0.01003 2.09943 A30 1.63128 0.00343 0.00000 0.00705 0.00706 1.63834 A31 1.46132 0.00227 0.00000 -0.00960 -0.00943 1.45190 A32 1.47500 -0.00090 0.00000 -0.01845 -0.01843 1.45657 A33 2.08356 -0.00022 0.00000 0.01007 0.01045 2.09402 A34 2.02686 0.00150 0.00000 0.00170 0.00280 2.02966 A35 1.71573 -0.00096 0.00000 -0.03507 -0.03527 1.68046 A36 2.14054 -0.00095 0.00000 -0.04374 -0.04429 2.09625 A37 2.09488 -0.00158 0.00000 -0.00956 -0.01089 2.08399 A38 1.65411 0.00217 0.00000 0.00231 0.00220 1.65631 A39 1.53287 0.00121 0.00000 0.01816 0.01815 1.55102 A40 1.40726 -0.00011 0.00000 0.01554 0.01569 1.42295 A41 1.66506 0.00177 0.00000 -0.02270 -0.02213 1.64293 A42 1.49971 0.00014 0.00000 -0.04388 -0.04327 1.45644 A43 2.09606 -0.00008 0.00000 -0.00379 -0.00389 2.09217 A44 1.89294 -0.00059 0.00000 -0.00827 -0.00825 1.88469 A45 1.86376 -0.00266 0.00000 0.02503 0.02450 1.88827 A46 1.32755 0.00116 0.00000 0.02733 0.02692 1.35447 A47 2.27213 -0.00194 0.00000 0.03861 0.03739 2.30952 A48 2.21378 0.00087 0.00000 -0.00031 -0.00068 2.21310 A49 1.73395 0.00042 0.00000 0.03210 0.03195 1.76591 A50 1.59882 0.00035 0.00000 0.05142 0.05131 1.65012 A51 1.88071 -0.00116 0.00000 0.00336 0.00357 1.88428 A52 2.07128 0.00086 0.00000 0.00710 0.00706 2.07834 A53 0.81358 0.00096 0.00000 0.00763 0.00784 0.82141 A54 0.91924 0.00116 0.00000 0.00158 0.00219 0.92143 A55 1.79106 -0.00291 0.00000 0.01670 0.01709 1.80815 A56 2.16721 0.00168 0.00000 -0.03732 -0.03795 2.12926 A57 1.88666 -0.00182 0.00000 -0.02982 -0.03003 1.85663 A58 2.30119 -0.00147 0.00000 -0.04426 -0.04489 2.25630 A59 1.28626 0.00039 0.00000 -0.02706 -0.02716 1.25910 A60 2.20803 0.00094 0.00000 0.00372 0.00317 2.21121 D1 3.03783 0.00146 0.00000 0.01389 0.01410 3.05193 D2 -0.12253 0.00083 0.00000 -0.00642 -0.00655 -0.12908 D3 -1.84846 0.00212 0.00000 -0.00522 -0.00494 -1.85340 D4 -2.22274 0.00195 0.00000 -0.01196 -0.01177 -2.23452 D5 2.81575 0.00047 0.00000 -0.01753 -0.01728 2.79847 D6 0.06645 -0.00019 0.00000 0.01109 0.01120 0.07765 D7 1.27198 0.00141 0.00000 -0.02790 -0.02778 1.24420 D8 0.89770 0.00125 0.00000 -0.03464 -0.03461 0.86308 D9 -0.34699 -0.00024 0.00000 -0.04021 -0.04012 -0.38712 D10 -3.09629 -0.00090 0.00000 -0.01159 -0.01164 -3.10793 D11 -3.01009 -0.00187 0.00000 0.01532 0.01521 -2.99488 D12 1.75198 -0.00139 0.00000 -0.00354 -0.00377 1.74821 D13 0.12892 -0.00093 0.00000 0.00080 0.00086 0.12978 D14 -1.69217 -0.00201 0.00000 0.05242 0.05302 -1.63916 D15 1.87984 -0.00140 0.00000 -0.01213 -0.01221 1.86763 D16 2.27568 -0.00110 0.00000 -0.01696 -0.01683 2.25886 D17 -0.08431 0.00078 0.00000 0.00617 0.00622 -0.07809 D18 -2.74639 -0.00058 0.00000 -0.02002 -0.02003 -2.76642 D19 -1.26465 -0.00034 0.00000 -0.02843 -0.02836 -1.29301 D20 -0.86881 -0.00004 0.00000 -0.03326 -0.03298 -0.90178 D21 3.05439 0.00184 0.00000 -0.01014 -0.00993 3.04446 D22 0.39231 0.00048 0.00000 -0.03633 -0.03619 0.35612 D23 -2.83399 -0.00043 0.00000 -0.05266 -0.05248 -2.88647 D24 -2.48743 0.00011 0.00000 -0.06454 -0.06560 -2.55303 D25 -2.74925 -0.00030 0.00000 -0.02138 -0.02117 -2.77041 D26 -0.82079 -0.00056 0.00000 -0.05062 -0.05038 -0.87117 D27 -0.47423 -0.00002 0.00000 -0.06250 -0.06351 -0.53773 D28 -0.73604 -0.00043 0.00000 -0.01934 -0.01907 -0.75512 D29 2.79411 0.00233 0.00000 -0.03062 -0.03157 2.76254 D30 -0.76067 0.00119 0.00000 -0.02745 -0.02824 -0.78891 D31 1.04367 0.00040 0.00000 -0.01485 -0.01537 1.02831 D32 0.90919 0.00155 0.00000 -0.03025 -0.03063 0.87856 D33 -1.47267 0.00151 0.00000 -0.03605 -0.03649 -1.50916 D34 1.25573 0.00037 0.00000 -0.03288 -0.03316 1.22257 D35 3.06008 -0.00041 0.00000 -0.02028 -0.02028 3.03979 D36 2.92559 0.00073 0.00000 -0.03568 -0.03554 2.89005 D37 -2.74273 0.00046 0.00000 -0.03127 -0.03119 -2.77392 D38 0.82813 0.00008 0.00000 -0.03739 -0.03710 0.79103 D39 -1.01021 0.00231 0.00000 -0.01270 -0.01284 -1.02305 D40 -0.93547 -0.00105 0.00000 -0.03246 -0.03269 -0.96816 D41 1.53081 -0.00057 0.00000 -0.03369 -0.03361 1.49720 D42 -1.18152 -0.00096 0.00000 -0.03981 -0.03952 -1.22104 D43 -3.01985 0.00128 0.00000 -0.01513 -0.01527 -3.03512 D44 -2.94512 -0.00208 0.00000 -0.03488 -0.03511 -2.98023 D45 -2.24499 0.00112 0.00000 -0.06004 -0.05985 -2.30484 D46 -1.71316 0.00095 0.00000 -0.07706 -0.07682 -1.78999 D47 2.23902 0.00094 0.00000 -0.00374 -0.00347 2.23555 D48 -1.37835 0.00045 0.00000 -0.03104 -0.03090 -1.40925 D49 0.61946 0.00081 0.00000 -0.00383 -0.00414 0.61532 D50 1.15128 0.00064 0.00000 -0.02086 -0.02111 1.13017 D51 -1.17972 0.00063 0.00000 0.05247 0.05224 -1.12747 D52 1.48610 0.00013 0.00000 0.02516 0.02482 1.51092 D53 -0.02284 0.00025 0.00000 0.01654 0.01661 -0.00624 D54 -2.91053 -0.00135 0.00000 -0.00134 -0.00068 -2.91121 D55 2.87541 0.00134 0.00000 0.00598 0.00560 2.88101 D56 -0.01228 -0.00026 0.00000 -0.01191 -0.01169 -0.02397 D57 -2.77797 -0.00128 0.00000 0.00343 0.00342 -2.77455 D58 -0.08367 -0.00013 0.00000 0.00728 0.00760 -0.07607 D59 1.71883 -0.00050 0.00000 -0.02401 -0.02385 1.69497 D60 1.31273 0.00005 0.00000 -0.02244 -0.02213 1.29060 D61 0.60905 -0.00253 0.00000 0.01374 0.01419 0.62324 D62 -2.97983 -0.00138 0.00000 0.01759 0.01836 -2.96147 D63 -1.17734 -0.00175 0.00000 -0.01371 -0.01309 -1.19042 D64 -1.58343 -0.00120 0.00000 -0.01213 -0.01136 -1.59479 D65 -0.61347 0.00186 0.00000 0.01864 0.01829 -0.59518 D66 2.95758 0.00229 0.00000 0.01242 0.01139 2.96896 D67 1.17230 0.00198 0.00000 -0.01880 -0.01950 1.15280 D68 1.59847 0.00144 0.00000 -0.01815 -0.01904 1.57943 D69 2.78406 0.00019 0.00000 0.00017 0.00047 2.78453 D70 0.07193 0.00062 0.00000 -0.00605 -0.00643 0.06549 D71 -1.71335 0.00031 0.00000 -0.03726 -0.03732 -1.75067 D72 -1.28718 -0.00023 0.00000 -0.03661 -0.03686 -1.32404 D73 0.89723 0.00643 0.00000 0.04588 0.04516 0.94240 D74 -1.04256 0.00700 0.00000 0.05742 0.05702 -0.98554 D75 3.01055 0.00221 0.00000 0.03866 0.03840 3.04895 D76 1.07075 0.00278 0.00000 0.05019 0.05026 1.12101 D77 -0.79690 -0.00101 0.00000 0.04651 0.04699 -0.74991 D78 -0.41561 -0.00059 0.00000 0.00024 0.00033 -0.41528 D79 1.16258 -0.00268 0.00000 0.05440 0.05429 1.21686 D80 -2.90253 -0.00108 0.00000 0.04210 0.04201 -2.86052 D81 -2.52125 -0.00066 0.00000 -0.00417 -0.00465 -2.52589 D82 -0.94306 -0.00275 0.00000 0.04998 0.04931 -0.89375 D83 0.01077 -0.00040 0.00000 -0.01031 -0.01037 0.00040 D84 -1.00797 0.00072 0.00000 -0.02364 -0.02440 -1.03236 D85 -1.84808 0.00042 0.00000 -0.03541 -0.03508 -1.88317 D86 -1.89241 0.00126 0.00000 -0.06182 -0.05993 -1.95234 D87 2.62460 0.00099 0.00000 0.01971 0.01985 2.64445 D88 1.78734 0.00029 0.00000 -0.02874 -0.02862 1.75872 D89 0.76860 0.00140 0.00000 -0.04207 -0.04264 0.72596 D90 -0.07152 0.00110 0.00000 -0.05385 -0.05333 -0.12484 D91 -0.11584 0.00194 0.00000 -0.08025 -0.07817 -0.19402 D92 -1.88202 0.00168 0.00000 0.00128 0.00160 -1.88042 D93 1.76650 -0.00171 0.00000 -0.06017 -0.06152 1.70498 D94 0.74776 -0.00059 0.00000 -0.07350 -0.07555 0.67222 D95 -0.09235 -0.00090 0.00000 -0.08527 -0.08623 -0.17859 D96 -0.13668 -0.00005 0.00000 -0.11168 -0.11108 -0.24776 D97 -1.90286 -0.00032 0.00000 -0.03015 -0.03130 -1.93416 D98 -2.70475 -0.00081 0.00000 0.02198 0.02177 -2.68298 D99 2.55970 0.00031 0.00000 0.00865 0.00774 2.56745 D100 1.71959 0.00001 0.00000 -0.00312 -0.00294 1.71664 D101 1.67526 0.00085 0.00000 -0.02953 -0.02779 1.64747 D102 -0.09092 0.00058 0.00000 0.05200 0.05199 -0.03893 Item Value Threshold Converged? Maximum Force 0.024642 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.168476 0.001800 NO RMS Displacement 0.032764 0.001200 NO Predicted change in Energy=-1.101417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992376 -0.560599 2.769105 2 6 0 2.067767 1.685985 3.198496 3 8 0 1.615316 0.701198 2.313105 4 8 0 1.739408 2.829298 3.095201 5 8 0 1.643902 -1.568594 2.229045 6 6 0 4.780142 1.551112 2.036527 7 6 0 4.613462 0.048512 1.637470 8 1 0 3.944425 2.144286 1.696872 9 1 0 5.657294 1.953230 1.540319 10 1 0 3.699257 -0.109825 1.087710 11 1 0 5.422697 -0.223874 0.968986 12 6 0 5.558778 -0.569557 3.866313 13 1 0 5.911610 -1.334083 4.531830 14 6 0 5.691859 0.771032 4.231480 15 1 0 6.139773 1.017618 5.174875 16 6 0 4.723059 -0.893917 2.827062 17 1 0 4.474072 -1.920743 2.632135 18 6 0 5.009230 1.726485 3.527058 19 1 0 4.979369 2.734908 3.897931 20 6 0 2.888664 -0.341123 3.932514 21 1 0 3.051717 -1.125443 4.630183 22 6 0 2.931306 1.009147 4.186677 23 1 0 3.101906 1.473937 5.129065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288493 0.000000 3 O 1.393643 1.399441 0.000000 4 O 3.414928 1.194008 2.270657 0.000000 5 O 1.195472 3.422248 2.271528 4.483392 0.000000 6 C 3.573183 2.953868 3.288613 3.464190 4.427825 7 C 2.919197 3.405684 3.141873 4.256518 3.432678 8 H 3.503795 2.446785 2.808379 2.699382 4.400124 9 H 4.610952 3.963038 4.301439 4.305228 5.383764 10 H 2.437976 3.215914 2.549933 4.063185 2.766792 11 H 3.888562 4.458007 4.142290 5.235386 4.204202 12 C 3.731377 4.209585 4.424723 5.170534 4.359470 13 H 4.366449 5.066924 5.246261 6.066705 4.855012 14 C 4.194992 3.877917 4.505912 4.598854 5.086212 15 H 5.047713 4.575372 5.362888 5.193308 5.964836 16 C 2.751562 3.720810 3.530809 4.778745 3.208430 17 H 2.833297 4.372591 3.892151 5.500519 2.880339 18 C 3.860914 2.960034 3.747473 3.477705 4.885471 19 H 4.588763 3.172834 4.238456 3.339257 5.694792 20 C 1.484932 2.306907 2.308752 3.474687 2.440886 21 H 2.214693 3.304847 3.281572 4.440529 2.818473 22 C 2.314131 1.476588 2.310181 2.434110 3.483458 23 H 3.307538 2.200342 3.276692 2.798215 4.448920 6 7 8 9 10 6 C 0.000000 7 C 1.563598 0.000000 8 H 1.079650 2.200775 0.000000 9 H 1.085043 2.174161 1.730588 0.000000 10 H 2.197107 1.078461 2.347807 2.880098 0.000000 11 H 2.168663 1.084401 2.885011 2.263016 1.731286 12 C 2.907169 2.498675 3.831130 3.432843 3.374879 13 H 3.978832 3.460358 4.899577 4.451993 4.272619 14 C 2.501513 2.900666 3.370992 2.939580 3.824874 15 H 3.461566 3.972661 4.264440 3.783934 4.892052 16 C 2.570286 1.521615 3.333808 3.261096 2.165252 17 H 3.535846 2.210600 4.204723 4.195205 2.503000 18 C 1.518196 2.557884 2.158228 2.102030 3.322421 19 H 2.214924 3.529915 2.502920 2.574672 4.198635 20 C 3.279178 2.897235 3.505707 4.318792 2.967063 21 H 4.108339 3.574010 4.482451 5.080799 3.741644 22 C 2.887051 3.201707 2.917890 3.914782 3.383111 23 H 3.519407 4.062989 3.597104 4.431572 4.381516 11 12 13 14 15 11 H 0.000000 12 C 2.921047 0.000000 13 H 3.763702 1.073267 0.000000 14 C 3.421425 1.395793 2.137759 0.000000 15 H 4.443535 2.137526 2.448686 1.073046 0.000000 16 C 2.095447 1.372471 2.124296 2.383908 3.342644 17 H 2.558381 2.127319 2.453473 3.359548 4.227772 18 C 3.243237 2.385143 3.345285 1.369336 2.120359 19 H 4.186842 3.355027 4.222273 2.115586 2.434380 20 C 3.900969 2.680685 3.237800 3.030540 3.736221 21 H 4.454069 2.679153 2.869179 3.275047 3.798090 22 C 4.252165 3.081972 3.806845 2.771166 3.357212 23 H 5.057162 3.436078 4.016977 2.829769 3.072290 16 17 18 19 20 16 C 0.000000 17 H 1.074413 0.000000 18 C 2.727342 3.793357 0.000000 19 H 3.792205 4.851046 1.074874 0.000000 20 C 2.211924 2.588378 2.989347 3.719436 0.000000 21 H 2.469460 2.578332 3.630735 4.376567 1.062302 22 C 2.946283 3.658003 2.295091 2.693731 1.374644 23 H 3.678870 4.431857 2.503616 2.574996 2.184411 21 22 23 21 H 0.000000 22 C 2.183499 0.000000 23 H 2.647296 1.064533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447981 1.139474 -0.194438 2 6 0 -1.445481 -1.148965 -0.209875 3 8 0 -1.979986 -0.005818 0.395067 4 8 0 -1.860547 -2.243217 0.026740 5 8 0 -1.818719 2.239516 0.091245 6 6 0 1.026272 -0.895967 1.387550 7 6 0 0.890905 0.658715 1.484905 8 1 0 0.107378 -1.389907 1.665580 9 1 0 1.775628 -1.230491 2.097392 10 1 0 -0.092732 0.944074 1.822700 11 1 0 1.587473 1.020604 2.233073 12 6 0 2.247829 0.831715 -0.606076 13 1 0 2.760103 1.451116 -1.317287 14 6 0 2.354836 -0.556476 -0.704634 15 1 0 2.943045 -0.984358 -1.493528 16 6 0 1.266952 1.366223 0.191331 17 1 0 1.055247 2.419041 0.157880 18 6 0 1.499304 -1.345592 0.016785 19 1 0 1.468828 -2.402920 -0.174220 20 6 0 -0.379155 0.683593 -1.118996 21 1 0 -0.046473 1.322917 -1.899428 22 6 0 -0.380959 -0.691036 -1.124973 23 1 0 -0.079619 -1.324038 -1.926056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048729 0.8925588 0.6800013 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9567115054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602807613 A.U. after 14 cycles Convg = 0.5160D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937508 -0.005755373 -0.004520222 2 6 -0.003716350 0.005042976 -0.000102772 3 8 0.000098816 -0.000675362 0.000751697 4 8 0.003284141 -0.005091094 -0.001339022 5 8 0.001390939 0.006824659 0.004314818 6 6 -0.000855252 -0.001906332 0.000121118 7 6 0.000603492 0.001842232 0.000229149 8 1 0.000156869 0.000318987 0.000417947 9 1 0.000370820 -0.001009537 0.000046788 10 1 -0.000184770 -0.000097043 0.000087432 11 1 0.000128213 0.000240544 -0.000067601 12 6 -0.000095043 -0.000077908 0.000465976 13 1 -0.000061326 -0.000125353 -0.000094006 14 6 0.000526531 0.000398814 -0.000293014 15 1 0.000175028 -0.000020001 -0.000064669 16 6 0.000869587 0.000948183 -0.000998769 17 1 0.000316426 0.000147004 0.000320884 18 6 -0.001498121 0.000980499 -0.000605503 19 1 -0.001082643 -0.000521645 -0.000592377 20 6 -0.000064491 -0.000195977 -0.003373592 21 1 -0.002043638 -0.000072552 0.001153376 22 6 0.002345236 -0.000197329 0.004677584 23 1 0.000273046 -0.000998393 -0.000535223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824659 RMS 0.001959378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008109090 RMS 0.000884352 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 26 27 35 36 37 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04163 0.00058 0.00207 0.00416 0.00612 Eigenvalues --- 0.00869 0.00999 0.01190 0.01451 0.01536 Eigenvalues --- 0.01596 0.01651 0.02103 0.02332 0.02507 Eigenvalues --- 0.02775 0.03434 0.03518 0.03575 0.04357 Eigenvalues --- 0.04728 0.05052 0.05460 0.06287 0.06399 Eigenvalues --- 0.07070 0.07475 0.08394 0.08690 0.09528 Eigenvalues --- 0.12824 0.14191 0.14314 0.14472 0.16939 Eigenvalues --- 0.18087 0.19294 0.20683 0.20904 0.22436 Eigenvalues --- 0.23393 0.24931 0.25943 0.29147 0.30408 Eigenvalues --- 0.30719 0.31505 0.32662 0.33691 0.39702 Eigenvalues --- 0.40155 0.40243 0.40429 0.40849 0.42962 Eigenvalues --- 0.44122 0.48912 0.52213 0.57703 0.74724 Eigenvalues --- 0.82777 0.86693 1.65273 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 -0.43741 -0.40331 -0.28065 -0.27683 -0.24259 R23 D57 D69 D38 D98 1 -0.24031 0.13554 -0.12148 0.12011 0.11401 RFO step: Lambda0=1.677933147D-05 Lambda=-1.32828459D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.03744085 RMS(Int)= 0.00129429 Iteration 2 RMS(Cart)= 0.00122354 RMS(Int)= 0.00058892 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00058892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 -0.00144 0.00000 0.00390 0.00418 2.63779 R2 2.25912 -0.00811 0.00000 -0.00097 -0.00097 2.25815 R3 2.80611 -0.00031 0.00000 -0.00433 -0.00423 2.80188 R4 2.64456 -0.00086 0.00000 -0.00652 -0.00650 2.63806 R5 2.25635 -0.00491 0.00000 -0.00324 -0.00322 2.25313 R6 4.62375 -0.00002 0.00000 0.00334 0.00389 4.62765 R7 2.79035 0.00125 0.00000 0.00501 0.00546 2.79580 R8 5.10109 -0.00094 0.00000 -0.08614 -0.08579 5.01530 R9 2.04024 0.00004 0.00000 -0.00117 -0.00008 2.04016 R10 2.05043 -0.00010 0.00000 -0.00002 -0.00002 2.05041 R11 2.86897 0.00023 0.00000 -0.00053 0.00039 2.86936 R12 2.03800 0.00013 0.00000 0.00024 0.00024 2.03823 R13 2.04922 0.00008 0.00000 0.00036 0.00036 2.04958 R14 2.87544 0.00100 0.00000 -0.00175 -0.00175 2.87369 R15 5.51401 -0.00042 0.00000 0.11953 0.11775 5.63176 R16 2.02818 0.00001 0.00000 -0.00014 -0.00014 2.02804 R17 2.63767 -0.00119 0.00000 0.00242 0.00223 2.63990 R18 2.59359 -0.00057 0.00000 -0.00274 -0.00298 2.59061 R19 2.02776 0.00001 0.00000 0.00016 0.00016 2.02793 R20 2.58767 -0.00054 0.00000 0.00144 0.00151 2.58918 R21 2.03035 0.00049 0.00000 -0.00145 -0.00117 2.02918 R22 4.17993 0.00021 0.00000 0.07962 0.07934 4.25927 R23 4.66660 0.00123 0.00000 0.08064 0.08057 4.74717 R24 4.89133 -0.00045 0.00000 0.08406 0.08417 4.97550 R25 2.03122 -0.00012 0.00000 -0.00164 -0.00163 2.02959 R26 4.33709 -0.00026 0.00000 -0.05713 -0.05763 4.27946 R27 4.73115 -0.00019 0.00000 -0.01612 -0.01609 4.71506 R28 5.09041 -0.00090 0.00000 -0.09682 -0.09684 4.99357 R29 2.00746 -0.00002 0.00000 0.00131 0.00177 2.00923 R30 2.59770 -0.00060 0.00000 0.00029 0.00029 2.59799 R31 2.01168 -0.00073 0.00000 -0.00230 -0.00179 2.00989 A1 2.13735 -0.00036 0.00000 -0.00307 -0.00313 2.13422 A2 1.86068 0.00047 0.00000 0.00015 0.00007 1.86075 A3 2.28432 -0.00011 0.00000 0.00369 0.00364 2.28797 A4 2.12961 -0.00019 0.00000 0.00225 0.00122 2.13082 A5 1.56230 -0.00075 0.00000 -0.03395 -0.03341 1.52889 A6 1.86494 -0.00007 0.00000 0.00046 0.00037 1.86531 A7 2.28848 0.00027 0.00000 -0.00213 -0.00154 2.28694 A8 1.92052 0.00015 0.00000 0.00115 0.00115 1.92168 A9 1.85279 0.00005 0.00000 -0.00058 -0.00040 1.85239 A10 1.94143 -0.00040 0.00000 0.00015 0.00096 1.94238 A11 1.85896 0.00004 0.00000 -0.00825 -0.00847 1.85049 A12 1.85612 0.00005 0.00000 -0.00152 -0.00152 1.85460 A13 1.94836 -0.00033 0.00000 -0.00192 -0.00192 1.94644 A14 1.84691 0.00039 0.00000 0.00286 0.00286 1.84977 A15 1.87310 0.00048 0.00000 -0.04434 -0.04506 1.82803 A16 2.22529 -0.00036 0.00000 -0.05496 -0.05646 2.16883 A17 0.89320 -0.00050 0.00000 -0.00626 -0.00664 0.88656 A18 1.35572 0.00009 0.00000 -0.03738 -0.03729 1.31843 A19 2.08357 0.00082 0.00000 0.00082 0.00052 2.08409 A20 2.09597 0.00035 0.00000 -0.00169 -0.00171 2.09427 A21 2.07504 -0.00108 0.00000 0.00147 0.00166 2.07669 A22 2.08348 0.00055 0.00000 0.00063 0.00022 2.08370 A23 2.08064 -0.00102 0.00000 -0.00519 -0.00465 2.07599 A24 2.09442 0.00054 0.00000 0.00314 0.00284 2.09726 A25 2.08228 -0.00076 0.00000 0.00514 0.00542 2.08769 A26 2.01906 0.00102 0.00000 0.00161 0.00211 2.02116 A27 1.74792 -0.00028 0.00000 -0.02125 -0.02131 1.72661 A28 2.18973 -0.00034 0.00000 -0.03203 -0.03253 2.15720 A29 2.09943 -0.00031 0.00000 -0.00195 -0.00274 2.09669 A30 1.63834 0.00087 0.00000 0.00254 0.00245 1.64079 A31 1.45190 0.00058 0.00000 0.02605 0.02587 1.47777 A32 1.45657 -0.00024 0.00000 -0.00753 -0.00734 1.44924 A33 2.09402 -0.00068 0.00000 -0.01070 -0.01007 2.08395 A34 2.02966 0.00065 0.00000 -0.00408 -0.00312 2.02655 A35 1.68046 -0.00006 0.00000 0.03741 0.03721 1.71767 A36 2.09625 -0.00003 0.00000 0.04661 0.04573 2.14198 A37 2.08399 -0.00012 0.00000 0.01165 0.01020 2.09420 A38 1.65631 0.00072 0.00000 -0.00445 -0.00470 1.65161 A39 1.55102 0.00048 0.00000 -0.02542 -0.02545 1.52557 A40 1.42295 -0.00008 0.00000 -0.00843 -0.00800 1.41495 A41 1.64293 0.00053 0.00000 0.02253 0.02274 1.66568 A42 1.45644 0.00021 0.00000 0.04440 0.04476 1.50120 A43 2.09217 -0.00017 0.00000 -0.00082 -0.00117 2.09100 A44 1.88469 -0.00002 0.00000 0.00056 0.00064 1.88533 A45 1.88827 -0.00102 0.00000 -0.01832 -0.01885 1.86942 A46 1.35447 0.00062 0.00000 -0.00955 -0.00943 1.34504 A47 2.30952 -0.00087 0.00000 -0.02374 -0.02505 2.28447 A48 2.21310 0.00014 0.00000 -0.00281 -0.00241 2.21069 A49 1.76591 -0.00010 0.00000 -0.06432 -0.06416 1.70175 A50 1.65012 -0.00029 0.00000 -0.08018 -0.07968 1.57044 A51 1.88428 -0.00048 0.00000 -0.00088 -0.00103 1.88325 A52 2.07834 0.00001 0.00000 0.01014 0.01031 2.08865 A53 0.82141 0.00000 0.00000 -0.01585 -0.01569 0.80573 A54 0.92143 0.00018 0.00000 -0.01260 -0.01213 0.90930 A55 1.80815 -0.00140 0.00000 -0.02609 -0.02540 1.78275 A56 2.12926 0.00067 0.00000 0.03458 0.03362 2.16288 A57 1.85663 -0.00040 0.00000 0.02145 0.02076 1.87739 A58 2.25630 -0.00025 0.00000 0.03536 0.03375 2.29005 A59 1.25910 0.00027 0.00000 0.02876 0.02921 1.28831 A60 2.21121 0.00064 0.00000 -0.00095 -0.00106 2.21015 D1 3.05193 0.00014 0.00000 -0.01446 -0.01414 3.03780 D2 -0.12908 0.00019 0.00000 0.00407 0.00403 -0.12505 D3 -1.85340 0.00095 0.00000 0.01988 0.02036 -1.83304 D4 -2.23452 0.00091 0.00000 0.01905 0.01956 -2.21496 D5 2.79847 -0.00001 0.00000 0.00164 0.00212 2.80059 D6 0.07765 0.00006 0.00000 0.00882 0.00886 0.08652 D7 1.24420 0.00101 0.00000 0.04034 0.04051 1.28471 D8 0.86308 0.00096 0.00000 0.03951 0.03972 0.90280 D9 -0.38712 0.00004 0.00000 0.02210 0.02227 -0.36484 D10 -3.10793 0.00011 0.00000 0.02928 0.02902 -3.07891 D11 -2.99488 -0.00091 0.00000 -0.04618 -0.04621 -3.04109 D12 1.74821 -0.00111 0.00000 0.02576 0.02538 1.77359 D13 0.12978 -0.00040 0.00000 -0.01488 -0.01483 0.11495 D14 -1.63916 -0.00056 0.00000 -0.05372 -0.05215 -1.69131 D15 1.86763 -0.00021 0.00000 0.01633 0.01628 1.88391 D16 2.25886 -0.00020 0.00000 0.01782 0.01873 2.27758 D17 -0.07809 0.00044 0.00000 0.02034 0.02030 -0.05779 D18 -2.76642 -0.00005 0.00000 0.00507 0.00482 -2.76160 D19 -1.29301 0.00036 0.00000 0.05162 0.05156 -1.24145 D20 -0.90178 0.00038 0.00000 0.05311 0.05401 -0.84778 D21 3.04446 0.00101 0.00000 0.05563 0.05558 3.10004 D22 0.35612 0.00052 0.00000 0.04036 0.04010 0.39623 D23 -2.88647 0.00027 0.00000 0.04603 0.04609 -2.84038 D24 -2.55303 -0.00033 0.00000 0.06416 0.06324 -2.48980 D25 -2.77041 -0.00001 0.00000 0.01667 0.01721 -2.75321 D26 -0.87117 0.00014 0.00000 0.03600 0.03630 -0.83487 D27 -0.53773 -0.00046 0.00000 0.05413 0.05345 -0.48428 D28 -0.75512 -0.00014 0.00000 0.00664 0.00742 -0.74769 D29 2.76254 0.00092 0.00000 0.05452 0.05353 2.81607 D30 -0.78891 0.00053 0.00000 0.04930 0.04848 -0.74043 D31 1.02831 0.00025 0.00000 0.03941 0.03899 1.06729 D32 0.87856 0.00082 0.00000 0.06167 0.06154 0.94011 D33 -1.50916 0.00080 0.00000 0.04921 0.04873 -1.46043 D34 1.22257 0.00040 0.00000 0.04399 0.04369 1.26626 D35 3.03979 0.00013 0.00000 0.03410 0.03419 3.07399 D36 2.89005 0.00069 0.00000 0.05637 0.05675 2.94680 D37 -2.77392 -0.00017 0.00000 0.02475 0.02500 -2.74892 D38 0.79103 0.00003 0.00000 0.01361 0.01388 0.80491 D39 -1.02305 0.00048 0.00000 0.01639 0.01649 -1.00656 D40 -0.96816 -0.00025 0.00000 0.04270 0.04207 -0.92609 D41 1.49720 -0.00028 0.00000 0.02588 0.02613 1.52333 D42 -1.22104 -0.00008 0.00000 0.01474 0.01501 -1.20603 D43 -3.03512 0.00036 0.00000 0.01752 0.01762 -3.01750 D44 -2.98023 -0.00036 0.00000 0.04383 0.04320 -2.93703 D45 -2.30484 0.00014 0.00000 0.07361 0.07433 -2.23051 D46 -1.78999 0.00015 0.00000 0.09211 0.09295 -1.69704 D47 2.23555 -0.00057 0.00000 0.02204 0.02310 2.25865 D48 -1.40925 -0.00061 0.00000 0.03146 0.03192 -1.37732 D49 0.61532 0.00032 0.00000 0.01458 0.01437 0.62969 D50 1.13017 0.00032 0.00000 0.03308 0.03298 1.16316 D51 -1.12747 -0.00040 0.00000 -0.03699 -0.03686 -1.16434 D52 1.51092 -0.00044 0.00000 -0.02758 -0.02804 1.48288 D53 -0.00624 0.00003 0.00000 -0.00420 -0.00409 -0.01033 D54 -2.91121 -0.00040 0.00000 0.00205 0.00289 -2.90832 D55 2.88101 0.00049 0.00000 -0.00184 -0.00229 2.87872 D56 -0.02397 0.00005 0.00000 0.00442 0.00469 -0.01927 D57 -2.77455 -0.00020 0.00000 -0.00616 -0.00611 -2.78066 D58 -0.07607 -0.00010 0.00000 0.00648 0.00679 -0.06928 D59 1.69497 -0.00024 0.00000 0.01602 0.01617 1.71115 D60 1.29060 0.00005 0.00000 0.01422 0.01469 1.30529 D61 0.62324 -0.00073 0.00000 -0.00892 -0.00826 0.61498 D62 -2.96147 -0.00062 0.00000 0.00372 0.00464 -2.95683 D63 -1.19042 -0.00077 0.00000 0.01326 0.01403 -1.17640 D64 -1.59479 -0.00048 0.00000 0.01146 0.01254 -1.58225 D65 -0.59518 0.00038 0.00000 -0.01547 -0.01588 -0.61106 D66 2.96896 0.00062 0.00000 -0.00620 -0.00729 2.96167 D67 1.15280 0.00062 0.00000 0.02359 0.02278 1.17558 D68 1.57943 0.00042 0.00000 0.01962 0.01843 1.59786 D69 2.78453 -0.00005 0.00000 -0.00882 -0.00846 2.77607 D70 0.06549 0.00019 0.00000 0.00044 0.00012 0.06562 D71 -1.75067 0.00019 0.00000 0.03023 0.03020 -1.72047 D72 -1.32404 -0.00002 0.00000 0.02627 0.02585 -1.29819 D73 0.94240 0.00140 0.00000 -0.05511 -0.05570 0.88669 D74 -0.98554 0.00143 0.00000 -0.06056 -0.06089 -1.04643 D75 3.04895 0.00078 0.00000 -0.05310 -0.05338 2.99557 D76 1.12101 0.00081 0.00000 -0.05855 -0.05857 1.06244 D77 -0.74991 -0.00104 0.00000 -0.04714 -0.04613 -0.79604 D78 -0.41528 -0.00018 0.00000 -0.00714 -0.00702 -0.42230 D79 1.21686 -0.00175 0.00000 -0.06668 -0.06643 1.15043 D80 -2.86052 -0.00048 0.00000 -0.04163 -0.04137 -2.90189 D81 -2.52589 0.00039 0.00000 -0.00163 -0.00225 -2.52814 D82 -0.89375 -0.00118 0.00000 -0.06117 -0.06166 -0.95541 D83 0.00040 -0.00028 0.00000 -0.01785 -0.01784 -0.01745 D84 -1.03236 -0.00007 0.00000 0.02599 0.02523 -1.00713 D85 -1.88317 0.00021 0.00000 0.04583 0.04616 -1.83700 D86 -1.95234 0.00080 0.00000 0.07604 0.07781 -1.87453 D87 2.64445 0.00001 0.00000 0.00262 0.00282 2.64727 D88 1.75872 -0.00010 0.00000 0.00048 0.00046 1.75918 D89 0.72596 0.00012 0.00000 0.04433 0.04354 0.76950 D90 -0.12484 0.00040 0.00000 0.06416 0.06447 -0.06037 D91 -0.19402 0.00099 0.00000 0.09438 0.09611 -0.09790 D92 -1.88042 0.00020 0.00000 0.02096 0.02113 -1.85929 D93 1.70498 -0.00040 0.00000 0.03529 0.03441 1.73939 D94 0.67222 -0.00018 0.00000 0.07913 0.07749 0.74971 D95 -0.17859 0.00009 0.00000 0.09897 0.09842 -0.08016 D96 -0.24776 0.00069 0.00000 0.12918 0.13006 -0.11769 D97 -1.93416 -0.00010 0.00000 0.05576 0.05508 -1.87908 D98 -2.68298 -0.00011 0.00000 -0.01074 -0.01097 -2.69395 D99 2.56745 0.00011 0.00000 0.03310 0.03211 2.59956 D100 1.71664 0.00038 0.00000 0.05294 0.05304 1.76969 D101 1.64747 0.00098 0.00000 0.08315 0.08468 1.73215 D102 -0.03893 0.00019 0.00000 0.00973 0.00970 -0.02923 Item Value Threshold Converged? Maximum Force 0.008109 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.215127 0.001800 NO RMS Displacement 0.037514 0.001200 NO Predicted change in Energy=-8.337116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974341 -0.532473 2.755904 2 6 0 2.110700 1.702812 3.226777 3 8 0 1.633540 0.750521 2.324400 4 8 0 1.853248 2.862026 3.119408 5 8 0 1.584900 -1.516760 2.201427 6 6 0 4.762312 1.530563 2.023911 7 6 0 4.616112 0.029668 1.634903 8 1 0 3.940291 2.125213 1.654830 9 1 0 5.655676 1.924194 1.550364 10 1 0 3.696664 -0.151932 1.101063 11 1 0 5.419169 -0.229748 0.953624 12 6 0 5.580716 -0.546953 3.868589 13 1 0 5.953992 -1.298273 4.537863 14 6 0 5.672205 0.799574 4.229184 15 1 0 6.105855 1.063225 5.174726 16 6 0 4.761820 -0.901864 2.828015 17 1 0 4.543906 -1.936791 2.642348 18 6 0 4.958075 1.726820 3.516794 19 1 0 4.882023 2.736540 3.874819 20 6 0 2.868834 -0.362509 3.926106 21 1 0 3.007700 -1.167642 4.606512 22 6 0 2.938318 0.979367 4.216992 23 1 0 3.116992 1.413411 5.171402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288409 0.000000 3 O 1.395856 1.396003 0.000000 4 O 3.416053 1.192302 2.266883 0.000000 5 O 1.194961 3.419570 2.271135 4.482016 0.000000 6 C 3.544674 2.916780 3.238514 3.381650 4.406091 7 C 2.924312 3.407428 3.144959 4.226040 3.449730 8 H 3.484339 2.448845 2.767526 2.653983 4.371567 9 H 4.587021 3.927623 4.260776 4.218991 5.369847 10 H 2.418617 3.236359 2.562705 4.068887 2.744650 11 H 3.899576 4.455107 4.143783 5.192829 4.232615 12 C 3.774151 4.185018 4.432624 5.106508 4.436947 13 H 4.427126 5.049391 5.269087 6.011339 4.959398 14 C 4.197511 3.808539 4.465581 4.479926 5.116958 15 H 5.046420 4.490527 5.312602 5.054174 5.994653 16 C 2.812773 3.737886 3.573533 4.765665 3.295987 17 H 2.930473 4.416873 3.974037 5.522307 3.021019 18 C 3.819165 2.862207 3.664354 3.329648 4.860999 19 H 4.515864 3.027999 4.111047 3.124079 5.635763 20 C 1.482693 2.308545 2.308733 3.475600 2.440349 21 H 2.212695 3.308743 3.282636 4.447747 2.816146 22 C 2.312939 1.479475 2.310133 2.434434 3.482082 23 H 3.305562 2.208606 3.278028 2.811799 4.444543 6 7 8 9 10 6 C 0.000000 7 C 1.557365 0.000000 8 H 1.079606 2.201917 0.000000 9 H 1.085030 2.162653 1.730280 0.000000 10 H 2.195005 1.078586 2.356142 2.889619 0.000000 11 H 2.162329 1.084591 2.867858 2.247553 1.730554 12 C 2.896325 2.500461 3.838255 3.389152 3.371186 13 H 3.967666 3.461289 4.907864 4.404365 4.268632 14 C 2.495091 2.904889 3.374040 2.905360 3.820113 15 H 3.457043 3.977175 4.266985 3.752322 4.886260 16 C 2.561891 1.520690 3.348801 3.227688 2.163173 17 H 3.528840 2.210683 4.223674 4.163612 2.505813 18 C 1.518400 2.557103 2.159054 2.095817 3.310079 19 H 2.212368 3.523505 2.487757 2.580995 4.176370 20 C 3.284407 2.907988 3.534894 4.317366 2.951358 21 H 4.126597 3.584830 4.519408 5.090311 3.714097 22 C 2.905233 3.222437 2.980199 3.922708 3.400579 23 H 3.553520 4.082760 3.681136 4.451711 4.399316 11 12 13 14 15 11 H 0.000000 12 C 2.936620 0.000000 13 H 3.778167 1.073193 0.000000 14 C 3.442793 1.396973 2.139077 0.000000 15 H 4.467775 2.138794 2.450578 1.073133 0.000000 16 C 2.096947 1.370893 2.121790 2.384736 3.342911 17 H 2.555752 2.123745 2.447248 3.358393 4.225248 18 C 3.257392 2.383587 3.344491 1.370134 2.122851 19 H 4.197710 3.357013 4.227110 2.121744 2.446938 20 C 3.918863 2.718756 3.281478 3.049784 3.751010 21 H 4.476430 2.747762 2.949985 3.333452 3.859818 22 C 4.273892 3.071369 3.792742 2.739820 3.310223 23 H 5.078350 3.407387 3.975320 2.791716 3.009309 16 17 18 19 20 16 C 0.000000 17 H 1.073794 0.000000 18 C 2.724502 3.789227 0.000000 19 H 3.787906 4.844928 1.074011 0.000000 20 C 2.253909 2.632920 2.982911 3.695898 0.000000 21 H 2.512097 2.609495 3.656413 4.392163 1.063238 22 C 2.965375 3.682580 2.264593 2.642485 1.374799 23 H 3.682040 4.433515 2.495103 2.558736 2.183171 21 22 23 21 H 0.000000 22 C 2.183160 0.000000 23 H 2.644405 1.063587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483073 1.110656 -0.195338 2 6 0 -1.394052 -1.175936 -0.214990 3 8 0 -1.967393 -0.058289 0.394083 4 8 0 -1.732295 -2.287155 0.054023 5 8 0 -1.907109 2.191321 0.088015 6 6 0 1.009705 -0.838292 1.402276 7 6 0 0.883407 0.712203 1.475770 8 1 0 0.102871 -1.332581 1.716726 9 1 0 1.781692 -1.154755 2.095946 10 1 0 -0.103766 1.013368 1.789039 11 1 0 1.567433 1.078320 2.233666 12 6 0 2.257721 0.829814 -0.609833 13 1 0 2.785405 1.430887 -1.325377 14 6 0 2.334082 -0.562514 -0.694257 15 1 0 2.911674 -1.011589 -1.479326 16 6 0 1.290032 1.395421 0.179479 17 1 0 1.102409 2.451486 0.128901 18 6 0 1.453778 -1.320185 0.032562 19 1 0 1.384318 -2.377645 -0.141948 20 6 0 -0.407682 0.700085 -1.129866 21 1 0 -0.105312 1.357225 -1.909106 22 6 0 -0.364955 -0.673874 -1.151868 23 1 0 -0.046118 -1.286006 -1.961099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023618 0.8994539 0.6855253 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9508787771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603487160 A.U. after 14 cycles Convg = 0.4635D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001608227 -0.005294969 -0.003141763 2 6 -0.001244314 0.002758286 -0.000586092 3 8 0.000144048 -0.001128616 0.000646170 4 8 0.000566945 -0.001704373 -0.000032538 5 8 0.002338457 0.006135228 0.003493048 6 6 0.000444663 0.000797409 0.000203295 7 6 -0.000606019 -0.000726167 -0.000152807 8 1 -0.000300258 -0.000529966 0.000310445 9 1 0.000085880 -0.000029873 0.000188287 10 1 0.000078493 -0.000119852 -0.000103488 11 1 0.000036523 -0.000037117 0.000048120 12 6 -0.000304632 -0.000271893 0.000652624 13 1 -0.000022076 0.000029878 0.000050405 14 6 -0.000051901 -0.000023681 -0.000185793 15 1 0.000119416 0.000027604 -0.000077068 16 6 0.000194883 0.000748746 -0.000779188 17 1 -0.000126888 -0.000184890 0.000215124 18 6 -0.000381560 0.000337592 0.000034561 19 1 -0.000027577 -0.000043265 -0.000112209 20 6 0.000232883 0.000806575 -0.001507558 21 1 -0.000548253 0.000085628 0.000152756 22 6 0.000905596 -0.001425211 0.000822172 23 1 0.000073917 -0.000207072 -0.000138503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006135228 RMS 0.001328186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007436508 RMS 0.000590733 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 25 26 27 31 32 33 34 35 37 38 40 41 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04159 0.00031 0.00117 0.00402 0.00551 Eigenvalues --- 0.00874 0.00988 0.01163 0.01410 0.01528 Eigenvalues --- 0.01613 0.01630 0.02105 0.02300 0.02502 Eigenvalues --- 0.02787 0.03440 0.03517 0.03572 0.04342 Eigenvalues --- 0.04708 0.05069 0.05465 0.06291 0.06401 Eigenvalues --- 0.07109 0.07475 0.08400 0.08704 0.09557 Eigenvalues --- 0.12886 0.14192 0.14308 0.14454 0.16990 Eigenvalues --- 0.18215 0.19363 0.20702 0.20915 0.22421 Eigenvalues --- 0.23441 0.24986 0.25966 0.29173 0.30534 Eigenvalues --- 0.30745 0.31522 0.32743 0.33630 0.39707 Eigenvalues --- 0.40154 0.40244 0.40433 0.40851 0.42975 Eigenvalues --- 0.44161 0.49065 0.52248 0.57765 0.75429 Eigenvalues --- 0.83633 0.88703 1.66893 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 -0.42955 -0.41014 -0.27723 -0.27282 -0.23848 R23 D57 D98 D38 D69 1 -0.21413 0.12754 0.12254 0.12115 -0.11842 RFO step: Lambda0=3.166156899D-06 Lambda=-4.94195975D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.03397737 RMS(Int)= 0.00104841 Iteration 2 RMS(Cart)= 0.00097380 RMS(Int)= 0.00048018 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00048018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 -0.00061 0.00000 -0.00951 -0.01027 2.62752 R2 2.25815 -0.00744 0.00000 -0.01755 -0.01755 2.24060 R3 2.80188 -0.00097 0.00000 -0.00136 -0.00134 2.80054 R4 2.63806 0.00012 0.00000 0.00449 0.00397 2.64203 R5 2.25313 -0.00154 0.00000 -0.00268 -0.00295 2.25018 R6 4.62765 0.00008 0.00000 -0.08346 -0.08304 4.54461 R7 2.79580 0.00066 0.00000 -0.00031 0.00043 2.79623 R8 5.01530 -0.00027 0.00000 -0.06852 -0.06800 4.94730 R9 2.04016 -0.00017 0.00000 -0.00088 -0.00069 2.03947 R10 2.05041 -0.00002 0.00000 -0.00035 -0.00035 2.05006 R11 2.86936 -0.00050 0.00000 -0.00630 -0.00648 2.86288 R12 2.03823 0.00000 0.00000 -0.00027 -0.00027 2.03796 R13 2.04958 0.00001 0.00000 -0.00002 -0.00002 2.04956 R14 2.87369 -0.00033 0.00000 -0.00134 -0.00134 2.87235 R15 5.63176 -0.00009 0.00000 -0.02450 -0.02563 5.60613 R16 2.02804 0.00000 0.00000 0.00000 0.00000 2.02804 R17 2.63990 0.00025 0.00000 -0.00119 -0.00051 2.63939 R18 2.59061 0.00052 0.00000 0.00190 0.00223 2.59284 R19 2.02793 -0.00001 0.00000 0.00000 0.00000 2.02792 R20 2.58918 -0.00011 0.00000 -0.00321 -0.00287 2.58631 R21 2.02918 -0.00001 0.00000 -0.00020 0.00015 2.02932 R22 4.25927 -0.00027 0.00000 -0.09061 -0.09127 4.16800 R23 4.74717 -0.00006 0.00000 -0.04045 -0.03983 4.70734 R24 4.97550 0.00009 0.00000 -0.12973 -0.12999 4.84551 R25 2.02959 -0.00008 0.00000 -0.00053 -0.00067 2.02891 R26 4.27946 -0.00011 0.00000 0.08661 0.08609 4.36555 R27 4.71506 -0.00016 0.00000 0.06341 0.06418 4.77924 R28 4.99357 0.00001 0.00000 0.11231 0.11229 5.10586 R29 2.00923 -0.00005 0.00000 0.00215 0.00204 2.01127 R30 2.59799 -0.00066 0.00000 -0.00426 -0.00415 2.59384 R31 2.00989 -0.00010 0.00000 -0.00273 -0.00288 2.00700 A1 2.13422 -0.00010 0.00000 0.00299 0.00287 2.13710 A2 1.86075 0.00017 0.00000 0.00252 0.00272 1.86347 A3 2.28797 -0.00006 0.00000 -0.00556 -0.00565 2.28231 A4 2.13082 0.00049 0.00000 -0.00129 -0.00203 2.12880 A5 1.52889 0.00016 0.00000 -0.04475 -0.04465 1.48423 A6 1.86531 -0.00066 0.00000 -0.00790 -0.00771 1.85760 A7 2.28694 0.00017 0.00000 0.00895 0.00936 2.29629 A8 1.92168 0.00022 0.00000 0.00535 0.00513 1.92681 A9 1.85239 0.00017 0.00000 0.00199 0.00205 1.85443 A10 1.94238 0.00010 0.00000 0.00383 0.00335 1.94573 A11 1.85049 -0.00012 0.00000 -0.00150 -0.00102 1.84947 A12 1.85460 0.00000 0.00000 0.00077 0.00078 1.85538 A13 1.94644 0.00000 0.00000 0.00334 0.00334 1.94978 A14 1.84977 -0.00014 0.00000 -0.00417 -0.00417 1.84560 A15 1.82803 0.00016 0.00000 0.03415 0.03364 1.86167 A16 2.16883 -0.00010 0.00000 0.01771 0.01601 2.18484 A17 0.88656 -0.00009 0.00000 0.00870 0.00902 0.89558 A18 1.31843 -0.00002 0.00000 0.02729 0.02765 1.34608 A19 2.08409 -0.00022 0.00000 -0.00214 -0.00201 2.08208 A20 2.09427 -0.00009 0.00000 0.00402 0.00417 2.09843 A21 2.07669 0.00030 0.00000 -0.00194 -0.00222 2.07447 A22 2.08370 -0.00006 0.00000 -0.00137 -0.00124 2.08246 A23 2.07599 0.00008 0.00000 0.00602 0.00574 2.08172 A24 2.09726 -0.00004 0.00000 -0.00257 -0.00247 2.09478 A25 2.08769 0.00079 0.00000 -0.00631 -0.00686 2.08083 A26 2.02116 -0.00037 0.00000 0.00703 0.00645 2.02762 A27 1.72661 0.00010 0.00000 0.01453 0.01499 1.74160 A28 2.15720 0.00003 0.00000 0.01491 0.01448 2.17168 A29 2.09669 -0.00034 0.00000 -0.00130 -0.00016 2.09654 A30 1.64079 -0.00047 0.00000 0.01345 0.01304 1.65383 A31 1.47777 -0.00039 0.00000 0.02983 0.03011 1.50789 A32 1.44924 0.00002 0.00000 -0.04545 -0.04515 1.40409 A33 2.08395 -0.00013 0.00000 0.00927 0.00888 2.09284 A34 2.02655 -0.00002 0.00000 -0.00189 -0.00233 2.02422 A35 1.71767 0.00012 0.00000 -0.01707 -0.01695 1.70073 A36 2.14198 0.00011 0.00000 -0.01844 -0.01890 2.12308 A37 2.09420 0.00017 0.00000 0.00044 0.00111 2.09531 A38 1.65161 -0.00023 0.00000 -0.02053 -0.02089 1.63072 A39 1.52557 -0.00014 0.00000 -0.03441 -0.03440 1.49117 A40 1.41495 0.00008 0.00000 0.03652 0.03684 1.45179 A41 1.66568 -0.00031 0.00000 0.01236 0.01195 1.67762 A42 1.50120 -0.00013 0.00000 0.01978 0.01927 1.52047 A43 2.09100 -0.00010 0.00000 -0.01861 -0.02008 2.07092 A44 1.88533 0.00020 0.00000 -0.00437 -0.00432 1.88101 A45 1.86942 0.00034 0.00000 0.03214 0.03164 1.90106 A46 1.34504 -0.00005 0.00000 -0.00326 -0.00285 1.34218 A47 2.28447 0.00033 0.00000 0.04614 0.04552 2.32999 A48 2.21069 -0.00019 0.00000 -0.00934 -0.01059 2.20010 A49 1.70175 -0.00006 0.00000 -0.03341 -0.03377 1.66798 A50 1.57044 -0.00009 0.00000 -0.03788 -0.03819 1.53225 A51 1.88325 0.00006 0.00000 0.00742 0.00655 1.88980 A52 2.08865 -0.00013 0.00000 0.01787 0.01736 2.10601 A53 0.80573 -0.00009 0.00000 0.00161 0.00129 0.80702 A54 0.90930 -0.00006 0.00000 -0.00119 -0.00169 0.90761 A55 1.78275 0.00007 0.00000 -0.05081 -0.05040 1.73235 A56 2.16288 -0.00005 0.00000 0.02096 0.02038 2.18326 A57 1.87739 0.00016 0.00000 -0.02695 -0.02729 1.85010 A58 2.29005 0.00014 0.00000 -0.03668 -0.03733 2.25272 A59 1.28831 0.00000 0.00000 0.01321 0.01369 1.30200 A60 2.21015 0.00001 0.00000 0.00664 0.00557 2.21572 D1 3.03780 -0.00024 0.00000 0.01995 0.02047 3.05826 D2 -0.12505 -0.00009 0.00000 0.01759 0.01784 -0.10721 D3 -1.83304 -0.00025 0.00000 -0.03423 -0.03365 -1.86669 D4 -2.21496 -0.00030 0.00000 -0.05187 -0.05142 -2.26637 D5 2.80059 -0.00019 0.00000 -0.06502 -0.06441 2.73618 D6 0.08652 0.00004 0.00000 0.00405 0.00401 0.09052 D7 1.28471 -0.00009 0.00000 -0.03672 -0.03642 1.24829 D8 0.90280 -0.00014 0.00000 -0.05436 -0.05419 0.84861 D9 -0.36484 -0.00003 0.00000 -0.06751 -0.06718 -0.43202 D10 -3.07891 0.00020 0.00000 0.00156 0.00123 -3.07768 D11 -3.04109 0.00006 0.00000 -0.04740 -0.04765 -3.08875 D12 1.77359 -0.00014 0.00000 -0.02320 -0.02365 1.74994 D13 0.11495 0.00005 0.00000 -0.03191 -0.03209 0.08286 D14 -1.69131 0.00034 0.00000 -0.05313 -0.05355 -1.74486 D15 1.88391 0.00014 0.00000 -0.00629 -0.00659 1.87732 D16 2.27758 0.00010 0.00000 -0.02058 -0.02053 2.25706 D17 -0.05779 -0.00003 0.00000 0.03425 0.03445 -0.02334 D18 -2.76160 0.00007 0.00000 -0.03142 -0.03198 -2.79358 D19 -1.24145 0.00012 0.00000 0.01125 0.01121 -1.23024 D20 -0.84778 0.00008 0.00000 -0.00305 -0.00273 -0.85050 D21 3.10004 -0.00005 0.00000 0.05178 0.05225 -3.13090 D22 0.39623 0.00005 0.00000 -0.01388 -0.01418 0.38204 D23 -2.84038 0.00018 0.00000 0.02861 0.02890 -2.81148 D24 -2.48980 -0.00002 0.00000 0.06275 0.06301 -2.42678 D25 -2.75321 0.00005 0.00000 -0.00478 -0.00484 -2.75805 D26 -0.83487 0.00018 0.00000 0.02987 0.03054 -0.80433 D27 -0.48428 -0.00002 0.00000 0.06402 0.06465 -0.41963 D28 -0.74769 0.00005 0.00000 -0.00352 -0.00321 -0.75090 D29 2.81607 -0.00030 0.00000 -0.06158 -0.06186 2.75421 D30 -0.74043 -0.00022 0.00000 -0.04199 -0.04192 -0.78235 D31 1.06729 -0.00006 0.00000 -0.02955 -0.02924 1.03806 D32 0.94011 -0.00007 0.00000 -0.00567 -0.00600 0.93411 D33 -1.46043 -0.00011 0.00000 -0.05816 -0.05834 -1.51876 D34 1.26626 -0.00003 0.00000 -0.03858 -0.03840 1.22786 D35 3.07399 0.00012 0.00000 -0.02613 -0.02572 3.04827 D36 2.94680 0.00012 0.00000 -0.00225 -0.00248 2.94432 D37 -2.74892 -0.00002 0.00000 -0.06397 -0.06383 -2.81275 D38 0.80491 -0.00012 0.00000 -0.06233 -0.06248 0.74243 D39 -1.00656 -0.00030 0.00000 -0.04096 -0.04126 -1.04782 D40 -0.92609 0.00011 0.00000 -0.01556 -0.01525 -0.94134 D41 1.52333 0.00006 0.00000 -0.06418 -0.06404 1.45929 D42 -1.20603 -0.00005 0.00000 -0.06254 -0.06269 -1.26872 D43 -3.01750 -0.00023 0.00000 -0.04117 -0.04147 -3.05896 D44 -2.93703 0.00018 0.00000 -0.01577 -0.01546 -2.95249 D45 -2.23051 -0.00015 0.00000 0.05106 0.05085 -2.17966 D46 -1.69704 -0.00015 0.00000 0.03629 0.03654 -1.66050 D47 2.25865 -0.00031 0.00000 0.04088 0.04130 2.29995 D48 -1.37732 -0.00024 0.00000 -0.00193 -0.00205 -1.37937 D49 0.62969 -0.00012 0.00000 -0.01579 -0.01526 0.61443 D50 1.16316 -0.00012 0.00000 -0.03057 -0.02957 1.13358 D51 -1.16434 -0.00028 0.00000 -0.02598 -0.02481 -1.18915 D52 1.48288 -0.00021 0.00000 -0.06879 -0.06817 1.41471 D53 -0.01033 0.00003 0.00000 0.02230 0.02232 0.01199 D54 -2.90832 0.00016 0.00000 0.01319 0.01325 -2.89507 D55 2.87872 -0.00002 0.00000 0.02263 0.02268 2.90140 D56 -0.01927 0.00011 0.00000 0.01353 0.01361 -0.00567 D57 -2.78066 0.00001 0.00000 0.00482 0.00483 -2.77583 D58 -0.06928 0.00013 0.00000 0.00501 0.00490 -0.06438 D59 1.71115 0.00001 0.00000 -0.01893 -0.01900 1.69214 D60 1.30529 -0.00001 0.00000 -0.02993 -0.02969 1.27560 D61 0.61498 0.00008 0.00000 0.00540 0.00539 0.62037 D62 -2.95683 0.00019 0.00000 0.00559 0.00546 -2.95136 D63 -1.17640 0.00008 0.00000 -0.01835 -0.01845 -1.19484 D64 -1.58225 0.00005 0.00000 -0.02935 -0.02914 -1.61139 D65 -0.61106 -0.00018 0.00000 0.01316 0.01336 -0.59770 D66 2.96167 -0.00021 0.00000 -0.00674 -0.00667 2.95500 D67 1.17558 -0.00021 0.00000 -0.01704 -0.01717 1.15841 D68 1.59786 -0.00019 0.00000 -0.02866 -0.02884 1.56902 D69 2.77607 -0.00005 0.00000 0.00380 0.00404 2.78011 D70 0.06562 -0.00008 0.00000 -0.01610 -0.01600 0.04962 D71 -1.72047 -0.00007 0.00000 -0.02641 -0.02650 -1.74697 D72 -1.29819 -0.00006 0.00000 -0.03802 -0.03817 -1.33636 D73 0.88669 -0.00071 0.00000 -0.03240 -0.03196 0.85473 D74 -1.04643 -0.00088 0.00000 -0.03926 -0.03931 -1.08574 D75 2.99557 0.00001 0.00000 -0.03330 -0.03313 2.96244 D76 1.06244 -0.00016 0.00000 -0.04017 -0.04048 1.02197 D77 -0.79604 -0.00015 0.00000 -0.02669 -0.02630 -0.82234 D78 -0.42230 0.00003 0.00000 0.00692 0.00668 -0.41562 D79 1.15043 -0.00005 0.00000 -0.03895 -0.03825 1.11219 D80 -2.90189 0.00002 0.00000 -0.02859 -0.02834 -2.93022 D81 -2.52814 0.00019 0.00000 0.00502 0.00464 -2.52351 D82 -0.95541 0.00011 0.00000 -0.04085 -0.04028 -0.99569 D83 -0.01745 0.00002 0.00000 -0.02283 -0.02304 -0.04048 D84 -1.00713 -0.00009 0.00000 0.01279 0.01335 -0.99378 D85 -1.83700 -0.00001 0.00000 0.02296 0.02331 -1.81369 D86 -1.87453 0.00000 0.00000 0.04665 0.04567 -1.82886 D87 2.64727 -0.00014 0.00000 0.05236 0.05258 2.69985 D88 1.75918 -0.00012 0.00000 0.00207 0.00142 1.76060 D89 0.76950 -0.00022 0.00000 0.03770 0.03781 0.80731 D90 -0.06037 -0.00015 0.00000 0.04787 0.04777 -0.01260 D91 -0.09790 -0.00014 0.00000 0.07156 0.07013 -0.02777 D92 -1.85929 -0.00027 0.00000 0.07726 0.07704 -1.78224 D93 1.73939 0.00018 0.00000 0.02377 0.02439 1.76378 D94 0.74971 0.00008 0.00000 0.05940 0.06078 0.81048 D95 -0.08016 0.00015 0.00000 0.06957 0.07074 -0.00942 D96 -0.11769 0.00016 0.00000 0.09326 0.09310 -0.02459 D97 -1.87908 0.00003 0.00000 0.09896 0.10001 -1.77907 D98 -2.69395 0.00023 0.00000 0.05509 0.05465 -2.63929 D99 2.59956 0.00013 0.00000 0.09072 0.09104 2.69060 D100 1.76969 0.00020 0.00000 0.10089 0.10100 1.87069 D101 1.73215 0.00021 0.00000 0.12458 0.12336 1.85552 D102 -0.02923 0.00008 0.00000 0.13028 0.13027 0.10104 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.123391 0.001800 NO RMS Displacement 0.033954 0.001200 NO Predicted change in Energy=-2.981891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991650 -0.506453 2.723715 2 6 0 2.115617 1.714741 3.265917 3 8 0 1.635384 0.782104 2.341658 4 8 0 1.882277 2.878190 3.166885 5 8 0 1.623510 -1.468669 2.136829 6 6 0 4.730513 1.522663 2.015922 7 6 0 4.627642 0.008779 1.638309 8 1 0 3.874995 2.080913 1.667770 9 1 0 5.593592 1.943597 1.511142 10 1 0 3.739779 -0.203227 1.064034 11 1 0 5.469184 -0.238339 1.000298 12 6 0 5.568836 -0.538992 3.884054 13 1 0 5.931909 -1.278704 4.571619 14 6 0 5.677381 0.813549 4.215163 15 1 0 6.132045 1.091633 5.146592 16 6 0 4.745738 -0.903279 2.848495 17 1 0 4.509094 -1.938164 2.686584 18 6 0 4.967965 1.737458 3.496669 19 1 0 4.903864 2.752413 3.840899 20 6 0 2.881586 -0.372663 3.901163 21 1 0 2.969636 -1.195479 4.570487 22 6 0 2.926462 0.955762 4.243668 23 1 0 3.138729 1.361158 5.202089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289772 0.000000 3 O 1.390421 1.398102 0.000000 4 O 3.415286 1.190743 2.266172 0.000000 5 O 1.185673 3.413372 2.260105 4.474725 0.000000 6 C 3.481329 2.904663 3.199118 3.357771 4.314644 7 C 2.896899 3.445242 3.169596 4.255244 3.384699 8 H 3.369936 2.404904 2.675235 2.618000 4.229507 9 H 4.521843 3.902297 4.207877 4.169989 5.272248 10 H 2.429494 3.341376 2.651731 4.167425 2.689020 11 H 3.890410 4.493770 4.187908 5.222333 4.194595 12 C 3.760812 4.169668 4.426773 5.077617 4.413921 13 H 4.420041 5.022914 5.261158 5.970978 4.952433 14 C 4.189444 3.794652 4.455193 4.445723 5.095279 15 H 5.056390 4.478493 5.308806 5.017127 5.995057 16 C 2.785326 3.734409 3.573751 4.753977 3.251837 17 H 2.896325 4.405460 3.972032 5.507098 2.974770 18 C 3.806711 2.861757 3.654155 3.306282 4.828437 19 H 4.511020 3.030131 4.100342 3.098404 5.610892 20 C 1.481982 2.312467 2.306200 3.479343 2.428345 21 H 2.200404 3.301611 3.264772 4.443786 2.794526 22 C 2.306991 1.479702 2.305359 2.438343 3.466168 23 H 3.308489 2.218229 3.282897 2.832334 4.438426 6 7 8 9 10 6 C 0.000000 7 C 1.563656 0.000000 8 H 1.079243 2.204787 0.000000 9 H 1.084847 2.166276 1.731174 0.000000 10 H 2.205979 1.078443 2.366448 2.871477 0.000000 11 H 2.162928 1.084582 2.892385 2.244390 1.730935 12 C 2.905705 2.495851 3.826867 3.434323 3.377973 13 H 3.977763 3.458762 4.893901 4.456928 4.273785 14 C 2.497211 2.896513 3.368088 2.931853 3.836372 15 H 3.457046 3.967852 4.263232 3.772568 4.905800 16 C 2.564879 1.519983 3.325313 3.257618 2.164792 17 H 3.532157 2.214389 4.194406 4.198317 2.496902 18 C 1.514969 2.560792 2.158105 2.091942 3.345507 19 H 2.207459 3.529197 2.496392 2.560796 4.219228 20 C 3.250373 2.883526 3.463371 4.293278 2.968923 21 H 4.124898 3.577274 4.469920 5.108673 3.724634 22 C 2.922128 3.252491 2.966636 3.944123 3.480635 23 H 3.565322 4.092227 3.681242 4.470870 4.464534 11 12 13 14 15 11 H 0.000000 12 C 2.901098 0.000000 13 H 3.748441 1.073193 0.000000 14 C 3.388978 1.396704 2.137608 0.000000 15 H 4.404539 2.137789 2.447273 1.073131 0.000000 16 C 2.093168 1.372071 2.125348 2.383955 3.344065 17 H 2.579678 2.124775 2.452070 3.357584 4.226733 18 C 3.222866 2.386072 3.343941 1.368617 2.120004 19 H 4.163316 3.358183 4.223829 2.120753 2.443655 20 C 3.889566 2.692447 3.251906 3.053222 3.776339 21 H 4.462074 2.767311 2.963443 3.390330 3.945074 22 C 4.290777 3.057083 3.759403 2.754741 3.333091 23 H 5.064036 3.354580 3.894640 2.778247 3.005939 16 17 18 19 20 16 C 0.000000 17 H 1.073872 0.000000 18 C 2.728188 3.791701 0.000000 19 H 3.791300 4.846627 1.073655 0.000000 20 C 2.205612 2.564133 2.994863 3.722813 0.000000 21 H 2.491019 2.543738 3.707901 4.456387 1.064318 22 C 2.951662 3.647471 2.310150 2.701906 1.372602 23 H 3.639994 4.369347 2.529064 2.627572 2.182811 21 22 23 21 H 0.000000 22 C 2.176353 0.000000 23 H 2.638921 1.062061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458605 1.117924 -0.192164 2 6 0 -1.405304 -1.170936 -0.228707 3 8 0 -1.971275 -0.043724 0.374418 4 8 0 -1.737950 -2.276304 0.063485 5 8 0 -1.852629 2.196784 0.102163 6 6 0 0.953802 -0.801520 1.425141 7 6 0 0.898007 0.760867 1.454321 8 1 0 0.011217 -1.241012 1.713488 9 1 0 1.680279 -1.131993 2.159929 10 1 0 -0.059364 1.123015 1.793922 11 1 0 1.629193 1.111768 2.174427 12 6 0 2.259975 0.774587 -0.637119 13 1 0 2.792814 1.334191 -1.381880 14 6 0 2.325044 -0.620498 -0.654039 15 1 0 2.915634 -1.109893 -1.404574 16 6 0 1.295739 1.383359 0.125916 17 1 0 1.111411 2.436186 0.022090 18 6 0 1.433192 -1.341168 0.093188 19 1 0 1.356133 -2.403874 -0.038918 20 6 0 -0.386585 0.700849 -1.126558 21 1 0 -0.120736 1.354924 -1.922978 22 6 0 -0.380200 -0.671004 -1.171441 23 1 0 -0.032140 -1.282138 -1.967269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030711 0.9080811 0.6907686 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6371601964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603086915 A.U. after 14 cycles Convg = 0.5176D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002581921 0.007370544 0.003978444 2 6 0.000934434 -0.002481758 0.000756985 3 8 -0.000386846 0.002097969 -0.001319983 4 8 -0.001166730 0.001097739 0.000854908 5 8 -0.003834173 -0.009143390 -0.005369448 6 6 -0.000714874 -0.001918979 -0.001882532 7 6 0.002443970 0.001634131 0.000536173 8 1 0.000527099 0.000076143 0.000101120 9 1 -0.000023691 -0.000111872 -0.000347342 10 1 -0.000542113 0.000352534 0.000342234 11 1 -0.000195358 -0.000216060 -0.000300707 12 6 0.000355192 0.000466565 -0.000007701 13 1 -0.000054384 -0.000186157 -0.000241690 14 6 0.001538274 0.000056560 0.000398050 15 1 -0.000406376 -0.000038597 0.000245544 16 6 -0.001636826 -0.000176201 0.000883773 17 1 0.001249815 -0.000240104 -0.000897694 18 6 -0.000836497 -0.001037729 0.000637340 19 1 -0.000793989 -0.000029823 0.000445890 20 6 -0.003626392 -0.000889538 0.003207859 21 1 0.001807455 0.000023654 -0.000140902 22 6 0.003740436 0.002873263 -0.002495214 23 1 -0.000960347 0.000421107 0.000614894 ------------------------------------------------------------------- Cartesian Forces: Max 0.009143390 RMS 0.002114647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011268432 RMS 0.000977987 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 27 28 29 31 32 33 35 40 41 48 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04151 0.00052 0.00267 0.00415 0.00550 Eigenvalues --- 0.00866 0.01020 0.01194 0.01431 0.01522 Eigenvalues --- 0.01633 0.01646 0.02166 0.02292 0.02492 Eigenvalues --- 0.02789 0.03434 0.03520 0.03581 0.04351 Eigenvalues --- 0.04655 0.05029 0.05469 0.06294 0.06435 Eigenvalues --- 0.07236 0.07467 0.08401 0.08674 0.09538 Eigenvalues --- 0.12918 0.14199 0.14318 0.14452 0.17029 Eigenvalues --- 0.18258 0.19385 0.20709 0.20920 0.22425 Eigenvalues --- 0.23460 0.24993 0.26034 0.29257 0.30509 Eigenvalues --- 0.30793 0.31574 0.32819 0.33706 0.39708 Eigenvalues --- 0.40156 0.40243 0.40435 0.40853 0.43003 Eigenvalues --- 0.44155 0.49124 0.52266 0.57801 0.75706 Eigenvalues --- 0.83791 0.89194 1.67307 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 0.43143 0.40627 0.27191 0.26858 0.22535 R23 D98 D57 D9 D87 1 0.21557 -0.13114 -0.12384 0.12301 0.12107 RFO step: Lambda0=4.055256827D-06 Lambda=-9.20080927D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01553883 RMS(Int)= 0.00022769 Iteration 2 RMS(Cart)= 0.00021858 RMS(Int)= 0.00014468 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62752 0.00097 0.00000 0.00850 0.00842 2.63594 R2 2.24060 0.01127 0.00000 0.00942 0.00942 2.25001 R3 2.80054 0.00238 0.00000 0.00085 0.00090 2.80144 R4 2.64203 -0.00017 0.00000 -0.00376 -0.00385 2.63818 R5 2.25018 0.00064 0.00000 0.00049 0.00062 2.25080 R6 4.54461 -0.00020 0.00000 0.03602 0.03620 4.58081 R7 2.79623 -0.00052 0.00000 0.00252 0.00259 2.79882 R8 4.94730 0.00111 0.00000 0.11373 0.11364 5.06094 R9 2.03947 0.00032 0.00000 -0.00086 -0.00086 2.03862 R10 2.05006 0.00010 0.00000 -0.00001 -0.00001 2.05005 R11 2.86288 0.00198 0.00000 0.00611 0.00619 2.86906 R12 2.03796 0.00019 0.00000 0.00097 0.00097 2.03893 R13 2.04956 0.00007 0.00000 0.00027 0.00027 2.04983 R14 2.87235 0.00047 0.00000 -0.00161 -0.00161 2.87074 R15 5.60613 -0.00057 0.00000 -0.00854 -0.00867 5.59746 R16 2.02804 -0.00004 0.00000 -0.00005 -0.00005 2.02799 R17 2.63939 -0.00080 0.00000 0.00167 0.00165 2.64104 R18 2.59284 -0.00053 0.00000 -0.00310 -0.00313 2.58971 R19 2.02792 0.00003 0.00000 0.00003 0.00003 2.02795 R20 2.58631 0.00073 0.00000 0.00230 0.00231 2.58862 R21 2.02932 0.00043 0.00000 -0.00006 -0.00018 2.02914 R22 4.16800 0.00068 0.00000 0.08960 0.08959 4.25760 R23 4.70734 0.00020 0.00000 0.02671 0.02673 4.73407 R24 4.84551 0.00013 0.00000 0.11933 0.11939 4.96490 R25 2.02891 0.00046 0.00000 0.00051 0.00047 2.02938 R26 4.36555 -0.00048 0.00000 -0.07578 -0.07588 4.28967 R27 4.77924 -0.00002 0.00000 -0.03752 -0.03745 4.74179 R28 5.10586 -0.00077 0.00000 -0.10044 -0.10050 5.00537 R29 2.01127 -0.00006 0.00000 -0.00166 -0.00162 2.00965 R30 2.59384 0.00061 0.00000 0.00140 0.00152 2.59536 R31 2.00700 0.00043 0.00000 0.00203 0.00201 2.00901 A1 2.13710 0.00008 0.00000 -0.00315 -0.00315 2.13394 A2 1.86347 -0.00029 0.00000 -0.00166 -0.00167 1.86180 A3 2.28231 0.00020 0.00000 0.00494 0.00494 2.28725 A4 2.12880 -0.00085 0.00000 0.00308 0.00318 2.13198 A5 1.48423 -0.00066 0.00000 -0.01668 -0.01661 1.46762 A6 1.85760 0.00136 0.00000 0.00453 0.00437 1.86198 A7 2.29629 -0.00051 0.00000 -0.00722 -0.00725 2.28905 A8 1.92681 -0.00055 0.00000 -0.00325 -0.00344 1.92337 A9 1.85443 -0.00019 0.00000 -0.00050 -0.00044 1.85399 A10 1.94573 -0.00057 0.00000 -0.00239 -0.00233 1.94340 A11 1.84947 0.00036 0.00000 0.00115 0.00109 1.85056 A12 1.85538 0.00005 0.00000 -0.00028 -0.00028 1.85510 A13 1.94978 -0.00018 0.00000 -0.00523 -0.00523 1.94455 A14 1.84560 0.00025 0.00000 0.00363 0.00363 1.84923 A15 1.86167 0.00021 0.00000 -0.00588 -0.00596 1.85572 A16 2.18484 0.00019 0.00000 -0.01633 -0.01643 2.16841 A17 0.89558 -0.00010 0.00000 -0.00757 -0.00771 0.88787 A18 1.34608 0.00027 0.00000 -0.00892 -0.00892 1.33716 A19 2.08208 0.00085 0.00000 0.00159 0.00156 2.08364 A20 2.09843 0.00018 0.00000 -0.00239 -0.00240 2.09603 A21 2.07447 -0.00096 0.00000 0.00173 0.00177 2.07625 A22 2.08246 0.00046 0.00000 0.00122 0.00117 2.08363 A23 2.08172 -0.00070 0.00000 -0.00469 -0.00464 2.07708 A24 2.09478 0.00025 0.00000 0.00120 0.00113 2.09591 A25 2.08083 -0.00162 0.00000 0.00524 0.00509 2.08592 A26 2.02762 0.00080 0.00000 -0.00404 -0.00388 2.02374 A27 1.74160 0.00009 0.00000 -0.01560 -0.01550 1.72610 A28 2.17168 0.00030 0.00000 -0.01716 -0.01733 2.15436 A29 2.09654 0.00052 0.00000 -0.00033 -0.00035 2.09618 A30 1.65383 0.00102 0.00000 -0.00817 -0.00819 1.64564 A31 1.50789 0.00058 0.00000 -0.00951 -0.00928 1.49861 A32 1.40409 0.00014 0.00000 0.02508 0.02504 1.42912 A33 2.09284 0.00028 0.00000 -0.00406 -0.00424 2.08859 A34 2.02422 0.00014 0.00000 0.00012 0.00024 2.02446 A35 1.70073 -0.00034 0.00000 0.01565 0.01566 1.71639 A36 2.12308 -0.00021 0.00000 0.01962 0.01959 2.14268 A37 2.09531 -0.00043 0.00000 -0.00025 -0.00025 2.09506 A38 1.63072 0.00071 0.00000 0.01268 0.01269 1.64341 A39 1.49117 0.00035 0.00000 0.01016 0.01009 1.50127 A40 1.45179 -0.00028 0.00000 -0.01990 -0.01984 1.43195 A41 1.67762 0.00078 0.00000 0.00122 0.00131 1.67894 A42 1.52047 0.00023 0.00000 0.00743 0.00745 1.52791 A43 2.07092 0.00033 0.00000 0.01745 0.01683 2.08775 A44 1.88101 -0.00018 0.00000 0.00359 0.00339 1.88439 A45 1.90106 -0.00102 0.00000 -0.02352 -0.02358 1.87748 A46 1.34218 0.00023 0.00000 -0.01785 -0.01807 1.32412 A47 2.32999 -0.00091 0.00000 -0.03599 -0.03586 2.29413 A48 2.20010 0.00018 0.00000 0.00956 0.00852 2.20862 A49 1.66798 0.00041 0.00000 0.01570 0.01571 1.68369 A50 1.53225 0.00024 0.00000 0.00714 0.00694 1.53919 A51 1.88980 -0.00032 0.00000 -0.00401 -0.00441 1.88538 A52 2.10601 0.00010 0.00000 -0.01361 -0.01407 2.09194 A53 0.80702 0.00038 0.00000 0.00370 0.00368 0.81071 A54 0.90761 0.00038 0.00000 0.00753 0.00757 0.91519 A55 1.73235 -0.00051 0.00000 0.00894 0.00890 1.74125 A56 2.18326 0.00051 0.00000 0.01724 0.01729 2.20055 A57 1.85010 -0.00024 0.00000 0.02109 0.02109 1.87119 A58 2.25272 -0.00005 0.00000 0.03093 0.03107 2.28379 A59 1.30200 0.00011 0.00000 0.00980 0.00981 1.31182 A60 2.21572 0.00012 0.00000 -0.00440 -0.00523 2.21049 D1 3.05826 0.00030 0.00000 -0.01604 -0.01599 3.04228 D2 -0.10721 0.00022 0.00000 -0.01096 -0.01091 -0.11812 D3 -1.86669 0.00057 0.00000 0.00783 0.00787 -1.85882 D4 -2.26637 0.00066 0.00000 0.01877 0.01864 -2.24774 D5 2.73618 0.00033 0.00000 0.03889 0.03898 2.77516 D6 0.09052 -0.00028 0.00000 -0.01618 -0.01622 0.07430 D7 1.24829 0.00048 0.00000 0.01333 0.01340 1.26169 D8 0.84861 0.00057 0.00000 0.02427 0.02416 0.87277 D9 -0.43202 0.00024 0.00000 0.04439 0.04451 -0.38752 D10 -3.07768 -0.00037 0.00000 -0.01068 -0.01070 -3.08837 D11 -3.08875 0.00001 0.00000 0.04379 0.04383 -3.04492 D12 1.74994 -0.00030 0.00000 0.00799 0.00790 1.75783 D13 0.08286 0.00001 0.00000 0.03223 0.03223 0.11509 D14 -1.74486 -0.00093 0.00000 -0.01300 -0.01317 -1.75803 D15 1.87732 -0.00035 0.00000 -0.01464 -0.01468 1.86264 D16 2.25706 -0.00021 0.00000 -0.00715 -0.00713 2.24993 D17 -0.02334 -0.00017 0.00000 -0.04246 -0.04245 -0.06579 D18 -2.79358 0.00005 0.00000 0.01248 0.01215 -2.78143 D19 -1.23024 -0.00035 0.00000 -0.02804 -0.02800 -1.25824 D20 -0.85050 -0.00021 0.00000 -0.02055 -0.02045 -0.87095 D21 -3.13090 -0.00017 0.00000 -0.05585 -0.05576 3.09652 D22 0.38204 0.00006 0.00000 -0.00092 -0.00117 0.38087 D23 -2.81148 -0.00020 0.00000 0.02005 0.02005 -2.79143 D24 -2.42678 -0.00007 0.00000 0.01273 0.01264 -2.41414 D25 -2.75805 -0.00001 0.00000 0.01585 0.01586 -2.74219 D26 -0.80433 -0.00017 0.00000 0.01992 0.01992 -0.78441 D27 -0.41963 -0.00004 0.00000 0.01260 0.01251 -0.40712 D28 -0.75090 0.00002 0.00000 0.01572 0.01572 -0.73518 D29 2.75421 0.00070 0.00000 0.02171 0.02160 2.77581 D30 -0.78235 0.00054 0.00000 0.01058 0.01048 -0.77187 D31 1.03806 0.00001 0.00000 -0.00169 -0.00176 1.03630 D32 0.93411 0.00015 0.00000 -0.00400 -0.00410 0.93001 D33 -1.51876 0.00039 0.00000 0.02057 0.02053 -1.49823 D34 1.22786 0.00023 0.00000 0.00943 0.00941 1.23727 D35 3.04827 -0.00030 0.00000 -0.00283 -0.00283 3.04544 D36 2.94432 -0.00016 0.00000 -0.00515 -0.00517 2.93915 D37 -2.81275 0.00006 0.00000 0.02802 0.02796 -2.78479 D38 0.74243 0.00066 0.00000 0.02598 0.02597 0.76840 D39 -1.04782 0.00086 0.00000 0.01045 0.01033 -1.03748 D40 -0.94134 -0.00030 0.00000 0.00519 0.00537 -0.93596 D41 1.45929 -0.00005 0.00000 0.02889 0.02883 1.48811 D42 -1.26872 0.00055 0.00000 0.02684 0.02684 -1.24188 D43 -3.05896 0.00074 0.00000 0.01132 0.01120 -3.04776 D44 -2.95249 -0.00041 0.00000 0.00606 0.00624 -2.94624 D45 -2.17966 0.00037 0.00000 0.00312 0.00297 -2.17669 D46 -1.66050 0.00045 0.00000 0.01282 0.01280 -1.64771 D47 2.29995 0.00025 0.00000 -0.01744 -0.01760 2.28236 D48 -1.37937 0.00039 0.00000 0.01456 0.01465 -1.36473 D49 0.61443 0.00045 0.00000 0.00003 -0.00002 0.61441 D50 1.13358 0.00053 0.00000 0.00973 0.00981 1.14339 D51 -1.18915 0.00033 0.00000 -0.02052 -0.02058 -1.20973 D52 1.41471 0.00047 0.00000 0.01148 0.01166 1.42637 D53 0.01199 -0.00008 0.00000 -0.01110 -0.01108 0.00091 D54 -2.89507 -0.00018 0.00000 -0.00041 -0.00037 -2.89544 D55 2.90140 0.00020 0.00000 -0.00738 -0.00732 2.89408 D56 -0.00567 0.00010 0.00000 0.00331 0.00339 -0.00227 D57 -2.77583 0.00022 0.00000 -0.00314 -0.00313 -2.77897 D58 -0.06438 -0.00036 0.00000 -0.00182 -0.00183 -0.06621 D59 1.69214 -0.00013 0.00000 0.01878 0.01876 1.71090 D60 1.27560 0.00005 0.00000 0.02187 0.02195 1.29755 D61 0.62037 -0.00016 0.00000 -0.00749 -0.00752 0.61285 D62 -2.95136 -0.00074 0.00000 -0.00617 -0.00622 -2.95758 D63 -1.19484 -0.00051 0.00000 0.01443 0.01437 -1.18047 D64 -1.61139 -0.00033 0.00000 0.01752 0.01757 -1.59382 D65 -0.59770 0.00035 0.00000 -0.00973 -0.00968 -0.60738 D66 2.95500 0.00038 0.00000 0.00183 0.00183 2.95683 D67 1.15841 0.00042 0.00000 0.01539 0.01540 1.17381 D68 1.56902 0.00041 0.00000 0.01895 0.01891 1.58793 D69 2.78011 0.00022 0.00000 0.00104 0.00111 2.78122 D70 0.04962 0.00024 0.00000 0.01260 0.01262 0.06224 D71 -1.74697 0.00029 0.00000 0.02617 0.02619 -1.72078 D72 -1.33636 0.00028 0.00000 0.02972 0.02970 -1.30666 D73 0.85473 0.00191 0.00000 -0.00658 -0.00667 0.84806 D74 -1.08574 0.00205 0.00000 -0.00514 -0.00512 -1.09086 D75 2.96244 0.00051 0.00000 -0.00631 -0.00633 2.95611 D76 1.02197 0.00064 0.00000 -0.00488 -0.00477 1.01719 D77 -0.82234 -0.00017 0.00000 -0.01107 -0.01113 -0.83347 D78 -0.41562 -0.00005 0.00000 0.00110 0.00111 -0.41452 D79 1.11219 -0.00042 0.00000 -0.00543 -0.00539 1.10680 D80 -2.93022 -0.00053 0.00000 -0.01163 -0.01184 -2.94207 D81 -2.52351 -0.00042 0.00000 0.00055 0.00039 -2.52312 D82 -0.99569 -0.00079 0.00000 -0.00599 -0.00611 -1.00180 D83 -0.04048 0.00026 0.00000 0.03543 0.03536 -0.00512 D84 -0.99378 0.00031 0.00000 0.01611 0.01608 -0.97770 D85 -1.81369 0.00002 0.00000 0.01105 0.01101 -1.80267 D86 -1.82886 0.00024 0.00000 0.01313 0.01320 -1.81566 D87 2.69985 0.00000 0.00000 -0.02644 -0.02639 2.67346 D88 1.76060 0.00064 0.00000 0.02871 0.02864 1.78925 D89 0.80731 0.00069 0.00000 0.00939 0.00936 0.81667 D90 -0.01260 0.00041 0.00000 0.00433 0.00429 -0.00830 D91 -0.02777 0.00063 0.00000 0.00641 0.00648 -0.02129 D92 -1.78224 0.00038 0.00000 -0.03316 -0.03311 -1.81536 D93 1.76378 -0.00010 0.00000 0.03027 0.03009 1.79388 D94 0.81048 -0.00005 0.00000 0.01095 0.01082 0.82130 D95 -0.00942 -0.00034 0.00000 0.00589 0.00575 -0.00368 D96 -0.02459 -0.00012 0.00000 0.00797 0.00793 -0.01666 D97 -1.77907 -0.00036 0.00000 -0.03160 -0.03166 -1.81073 D98 -2.63929 -0.00044 0.00000 -0.02752 -0.02761 -2.66690 D99 2.69060 -0.00040 0.00000 -0.04684 -0.04689 2.64371 D100 1.87069 -0.00068 0.00000 -0.05190 -0.05196 1.81873 D101 1.85552 -0.00046 0.00000 -0.04982 -0.04977 1.80575 D102 0.10104 -0.00070 0.00000 -0.08939 -0.08936 0.01168 Item Value Threshold Converged? Maximum Force 0.011268 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.086936 0.001800 NO RMS Displacement 0.015576 0.001200 NO Predicted change in Energy=-5.100853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978048 -0.493460 2.726297 2 6 0 2.112519 1.726046 3.269703 3 8 0 1.636813 0.801978 2.337608 4 8 0 1.857605 2.887303 3.197947 5 8 0 1.594044 -1.455292 2.138860 6 6 0 4.735611 1.509865 2.011686 7 6 0 4.637836 0.000677 1.634622 8 1 0 3.885262 2.067903 1.652117 9 1 0 5.605278 1.931690 1.519117 10 1 0 3.739979 -0.213916 1.076101 11 1 0 5.468394 -0.244511 0.981417 12 6 0 5.581860 -0.540748 3.882436 13 1 0 5.951883 -1.279979 4.566763 14 6 0 5.671735 0.812417 4.220208 15 1 0 6.110241 1.092859 5.158668 16 6 0 4.771977 -0.912408 2.841285 17 1 0 4.555099 -1.950276 2.671612 18 6 0 4.950007 1.726454 3.499027 19 1 0 4.869914 2.740507 3.843337 20 6 0 2.864535 -0.363567 3.907377 21 1 0 2.980379 -1.186714 4.570670 22 6 0 2.941142 0.967935 4.235223 23 1 0 3.137229 1.374228 5.197880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289013 0.000000 3 O 1.394877 1.396065 0.000000 4 O 3.415628 1.191070 2.266607 0.000000 5 O 1.190656 3.415924 2.266407 4.477640 0.000000 6 C 3.482547 2.917182 3.195289 3.404037 4.321779 7 C 2.917259 3.468085 3.184715 4.301892 3.411564 8 H 3.369260 2.424061 2.669829 2.678133 4.230781 9 H 4.527188 3.912315 4.206529 4.216245 5.286372 10 H 2.430163 3.350219 2.654571 4.202751 2.697315 11 H 3.910128 4.514560 4.197071 5.268687 4.220931 12 C 3.785017 4.189287 4.444412 5.107850 4.447372 13 H 4.449414 5.045718 5.284269 6.000251 4.991613 14 C 4.192899 3.795549 4.452514 4.460690 5.109019 15 H 5.050530 4.466643 5.296654 5.014915 6.000696 16 C 2.827504 3.770636 3.608609 4.801934 3.299603 17 H 2.960827 4.454128 4.025277 5.563782 3.049046 18 C 3.789152 2.846741 3.630537 3.316802 4.820379 19 H 4.479867 2.993563 4.059317 3.084167 5.589392 20 C 1.482458 2.310549 2.308673 3.476399 2.435912 21 H 2.210651 3.306035 3.278205 4.443264 2.812074 22 C 2.310862 1.481073 2.308627 2.435974 3.475837 23 H 3.307670 2.211713 3.280224 2.815416 4.443559 6 7 8 9 10 6 C 0.000000 7 C 1.558648 0.000000 8 H 1.078790 2.200022 0.000000 9 H 1.084842 2.162891 1.730519 0.000000 10 H 2.199550 1.078954 2.357880 2.877365 0.000000 11 H 2.162466 1.084722 2.881563 2.245821 1.731277 12 C 2.901872 2.497397 3.828554 3.420348 3.372663 13 H 3.973785 3.458937 4.896365 4.441070 4.267754 14 C 2.498065 2.900538 3.370878 2.924565 3.830201 15 H 3.459335 3.972372 4.265811 3.768946 4.898280 16 C 2.560657 1.519129 3.329059 3.245214 2.160737 17 H 3.527132 2.210975 4.199264 4.183394 2.494999 18 C 1.518243 2.559641 2.159015 2.095601 3.331632 19 H 2.210761 3.526890 2.494670 2.568452 4.202733 20 C 3.256427 2.905630 3.469889 4.299263 2.967309 21 H 4.111055 3.574554 4.464224 5.091808 3.706121 22 C 2.908251 3.252304 2.962048 3.924752 3.466261 23 H 3.567219 4.103080 3.689603 4.464899 4.458090 11 12 13 14 15 11 H 0.000000 12 C 2.918311 0.000000 13 H 3.763065 1.073165 0.000000 14 C 3.412947 1.397578 2.139324 0.000000 15 H 4.432826 2.139305 2.450671 1.073146 0.000000 16 C 2.095278 1.370415 2.122395 2.384537 3.343996 17 H 2.569144 2.122993 2.447835 3.358198 4.226651 18 C 3.239103 2.384627 3.344018 1.369838 2.121790 19 H 4.178409 3.357832 4.225910 2.121904 2.446069 20 C 3.918610 2.723209 3.287297 3.059603 3.771142 21 H 4.467740 2.767424 2.972970 3.370867 3.916405 22 C 4.294681 3.061694 3.771948 2.735059 3.303263 23 H 5.082638 3.372498 3.919872 2.774021 2.986554 16 17 18 19 20 16 C 0.000000 17 H 1.073776 0.000000 18 C 2.725420 3.789316 0.000000 19 H 3.789128 4.845152 1.073903 0.000000 20 C 2.253024 2.627312 2.980626 3.696068 0.000000 21 H 2.505162 2.582478 3.676194 4.418418 1.063460 22 C 2.971651 3.683163 2.269995 2.648726 1.373407 23 H 3.668057 4.409616 2.509249 2.589151 2.181671 21 22 23 21 H 0.000000 22 C 2.180957 0.000000 23 H 2.641291 1.063124 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444415 1.139287 -0.201930 2 6 0 -1.432760 -1.149687 -0.208351 3 8 0 -1.968240 -0.008849 0.392270 4 8 0 -1.805733 -2.246367 0.068834 5 8 0 -1.828296 2.231208 0.077367 6 6 0 0.949563 -0.787992 1.435932 7 6 0 0.934145 0.770545 1.446366 8 1 0 0.001508 -1.199472 1.745227 9 1 0 1.679612 -1.129489 2.162080 10 1 0 -0.020301 1.158205 1.767139 11 1 0 1.662418 1.116243 2.172129 12 6 0 2.290437 0.719232 -0.650019 13 1 0 2.839213 1.256727 -1.399436 14 6 0 2.306376 -0.678228 -0.658666 15 1 0 2.867842 -1.193734 -1.414082 16 6 0 1.356029 1.367458 0.114652 17 1 0 1.213708 2.426423 0.008200 18 6 0 1.389661 -1.357710 0.099221 19 1 0 1.272300 -2.418280 -0.021966 20 6 0 -0.388225 0.688875 -1.139626 21 1 0 -0.084358 1.326545 -1.934603 22 6 0 -0.384907 -0.684514 -1.146006 23 1 0 -0.069212 -1.314692 -1.941898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024324 0.9004671 0.6863854 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2251645918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603582180 A.U. after 14 cycles Convg = 0.5336D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488436 0.000704337 0.000483911 2 6 0.000174464 -0.000180660 0.000006074 3 8 0.000045074 0.000026626 0.000096841 4 8 -0.000075934 0.000239075 0.000076277 5 8 -0.000311302 -0.000769740 -0.000433371 6 6 0.000049630 0.000088596 -0.000087204 7 6 0.000000527 -0.000077522 0.000079434 8 1 -0.000134378 0.000001143 -0.000125909 9 1 0.000007116 0.000041839 0.000065359 10 1 -0.000067079 0.000121053 0.000002743 11 1 -0.000073544 -0.000131670 -0.000039550 12 6 -0.000194406 -0.000092453 0.000003995 13 1 -0.000018528 -0.000000608 -0.000000510 14 6 0.000007996 0.000138346 -0.000093440 15 1 -0.000058508 -0.000016468 0.000022829 16 6 0.000208736 0.000043099 0.000008374 17 1 0.000116480 -0.000188302 -0.000015364 18 6 0.000060710 -0.000139606 0.000145504 19 1 -0.000126493 0.000022566 0.000049762 20 6 -0.000527084 0.000393830 0.000078591 21 1 0.000194431 0.000020228 -0.000062364 22 6 0.000372861 -0.000288876 -0.000341827 23 1 -0.000139204 0.000045167 0.000079843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769740 RMS 0.000214981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000936021 RMS 0.000086231 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 31 32 33 35 37 39 40 41 42 48 50 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04148 0.00051 0.00213 0.00411 0.00608 Eigenvalues --- 0.00906 0.01032 0.01180 0.01433 0.01522 Eigenvalues --- 0.01616 0.01658 0.02161 0.02310 0.02488 Eigenvalues --- 0.02780 0.03435 0.03519 0.03579 0.04351 Eigenvalues --- 0.04691 0.05067 0.05463 0.06300 0.06419 Eigenvalues --- 0.07161 0.07463 0.08426 0.08692 0.09575 Eigenvalues --- 0.12943 0.14190 0.14321 0.14427 0.17045 Eigenvalues --- 0.18267 0.19405 0.20711 0.20940 0.22440 Eigenvalues --- 0.23473 0.25007 0.25957 0.29191 0.30609 Eigenvalues --- 0.30774 0.31548 0.32804 0.33701 0.39709 Eigenvalues --- 0.40155 0.40244 0.40435 0.40854 0.42993 Eigenvalues --- 0.44182 0.49160 0.52272 0.57810 0.75963 Eigenvalues --- 0.83974 0.89814 1.67676 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 -0.43184 -0.40206 -0.27596 -0.26176 -0.21670 R23 D98 D57 D9 D87 1 -0.21514 0.13442 0.12530 -0.12495 -0.12327 RFO step: Lambda0=6.725474817D-08 Lambda=-2.05399322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611930 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00003389 RMS(Int)= 0.00001946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 0.00003 0.00000 0.00117 0.00119 2.63712 R2 2.25001 0.00094 0.00000 0.00115 0.00115 2.25117 R3 2.80144 -0.00017 0.00000 -0.00287 -0.00286 2.79858 R4 2.63818 -0.00004 0.00000 -0.00121 -0.00120 2.63698 R5 2.25080 0.00020 0.00000 0.00013 0.00015 2.25095 R6 4.58081 -0.00002 0.00000 -0.00074 -0.00073 4.58008 R7 2.79882 -0.00010 0.00000 0.00054 0.00054 2.79936 R8 5.06094 0.00000 0.00000 0.01441 0.01444 5.07538 R9 2.03862 0.00004 0.00000 0.00037 0.00039 2.03901 R10 2.05005 -0.00001 0.00000 -0.00014 -0.00014 2.04992 R11 2.86906 0.00003 0.00000 0.00118 0.00121 2.87027 R12 2.03893 0.00003 0.00000 0.00017 0.00017 2.03910 R13 2.04983 0.00000 0.00000 0.00012 0.00012 2.04994 R14 2.87074 -0.00007 0.00000 -0.00067 -0.00067 2.87006 R15 5.59746 0.00007 0.00000 0.00282 0.00277 5.60023 R16 2.02799 -0.00001 0.00000 -0.00003 -0.00003 2.02795 R17 2.64104 0.00013 0.00000 0.00031 0.00031 2.64135 R18 2.58971 -0.00009 0.00000 -0.00115 -0.00115 2.58856 R19 2.02795 -0.00001 0.00000 0.00001 0.00001 2.02796 R20 2.58862 -0.00007 0.00000 0.00039 0.00039 2.58901 R21 2.02914 0.00006 0.00000 0.00047 0.00048 2.02962 R22 4.25760 0.00000 0.00000 0.01643 0.01643 4.27402 R23 4.73407 -0.00007 0.00000 0.00269 0.00268 4.73675 R24 4.96490 0.00012 0.00000 0.02135 0.02136 4.98626 R25 2.02938 0.00004 0.00000 0.00016 0.00016 2.02955 R26 4.28967 -0.00007 0.00000 -0.01868 -0.01870 4.27097 R27 4.74179 -0.00002 0.00000 -0.00421 -0.00423 4.73757 R28 5.00537 -0.00005 0.00000 -0.02344 -0.02344 4.98192 R29 2.00965 0.00001 0.00000 -0.00021 -0.00019 2.00945 R30 2.59536 -0.00022 0.00000 -0.00104 -0.00105 2.59431 R31 2.00901 0.00006 0.00000 0.00039 0.00040 2.00942 A1 2.13394 0.00005 0.00000 -0.00093 -0.00093 2.13302 A2 1.86180 -0.00005 0.00000 -0.00020 -0.00021 1.86160 A3 2.28725 0.00000 0.00000 0.00115 0.00116 2.28840 A4 2.13198 0.00004 0.00000 0.00119 0.00121 2.13320 A5 1.46762 0.00002 0.00000 -0.01104 -0.01104 1.45659 A6 1.86198 -0.00006 0.00000 -0.00055 -0.00056 1.86141 A7 2.28905 0.00003 0.00000 -0.00065 -0.00066 2.28839 A8 1.92337 0.00000 0.00000 0.00005 0.00005 1.92342 A9 1.85399 0.00002 0.00000 0.00044 0.00047 1.85446 A10 1.94340 0.00002 0.00000 0.00130 0.00130 1.94470 A11 1.85056 -0.00002 0.00000 -0.00105 -0.00107 1.84949 A12 1.85510 -0.00002 0.00000 -0.00067 -0.00067 1.85443 A13 1.94455 0.00013 0.00000 -0.00025 -0.00025 1.94430 A14 1.84923 -0.00010 0.00000 0.00026 0.00026 1.84950 A15 1.85572 -0.00006 0.00000 -0.00271 -0.00275 1.85296 A16 2.16841 -0.00003 0.00000 -0.00850 -0.00854 2.15987 A17 0.88787 0.00002 0.00000 -0.00132 -0.00132 0.88656 A18 1.33716 -0.00003 0.00000 -0.00316 -0.00315 1.33401 A19 2.08364 -0.00002 0.00000 -0.00005 -0.00006 2.08358 A20 2.09603 -0.00003 0.00000 -0.00015 -0.00015 2.09587 A21 2.07625 0.00005 0.00000 0.00046 0.00047 2.07672 A22 2.08363 -0.00004 0.00000 -0.00029 -0.00031 2.08333 A23 2.07708 0.00006 0.00000 -0.00016 -0.00014 2.07694 A24 2.09591 -0.00003 0.00000 -0.00011 -0.00012 2.09580 A25 2.08592 0.00008 0.00000 0.00149 0.00148 2.08740 A26 2.02374 -0.00001 0.00000 0.00057 0.00060 2.02433 A27 1.72610 -0.00004 0.00000 -0.00501 -0.00500 1.72110 A28 2.15436 -0.00003 0.00000 -0.00593 -0.00594 2.14841 A29 2.09618 -0.00004 0.00000 -0.00075 -0.00078 2.09540 A30 1.64564 -0.00008 0.00000 -0.00168 -0.00169 1.64395 A31 1.49861 -0.00008 0.00000 0.00120 0.00120 1.49981 A32 1.42912 0.00004 0.00000 0.00117 0.00117 1.43029 A33 2.08859 0.00003 0.00000 -0.00092 -0.00091 2.08769 A34 2.02446 -0.00005 0.00000 -0.00023 -0.00020 2.02426 A35 1.71639 0.00002 0.00000 0.00521 0.00520 1.72159 A36 2.14268 0.00003 0.00000 0.00636 0.00634 2.14901 A37 2.09506 0.00003 0.00000 0.00045 0.00042 2.09547 A38 1.64341 -0.00006 0.00000 0.00024 0.00024 1.64365 A39 1.50127 -0.00005 0.00000 -0.00262 -0.00262 1.49865 A40 1.43195 -0.00001 0.00000 -0.00172 -0.00172 1.43023 A41 1.67894 -0.00006 0.00000 0.00214 0.00215 1.68109 A42 1.52791 -0.00005 0.00000 0.00601 0.00603 1.53394 A43 2.08775 0.00002 0.00000 0.00233 0.00232 2.09007 A44 1.88439 0.00005 0.00000 0.00097 0.00096 1.88535 A45 1.87748 0.00007 0.00000 -0.00318 -0.00320 1.87428 A46 1.32412 -0.00004 0.00000 -0.00740 -0.00741 1.31670 A47 2.29413 0.00007 0.00000 -0.00524 -0.00528 2.28885 A48 2.20862 -0.00006 0.00000 0.00088 0.00085 2.20947 A49 1.68369 -0.00002 0.00000 -0.00418 -0.00419 1.67949 A50 1.53919 -0.00003 0.00000 -0.00780 -0.00782 1.53138 A51 1.88538 0.00006 0.00000 -0.00027 -0.00026 1.88512 A52 2.09194 -0.00002 0.00000 -0.00235 -0.00235 2.08959 A53 0.81071 0.00001 0.00000 0.00075 0.00076 0.81147 A54 0.91519 0.00000 0.00000 0.00206 0.00208 0.91726 A55 1.74125 0.00010 0.00000 -0.00492 -0.00493 1.73633 A56 2.20055 0.00000 0.00000 0.01048 0.01047 2.21102 A57 1.87119 0.00006 0.00000 0.00383 0.00382 1.87502 A58 2.28379 0.00008 0.00000 0.00627 0.00625 2.29004 A59 1.31182 0.00001 0.00000 0.00720 0.00719 1.31901 A60 2.21049 -0.00006 0.00000 -0.00097 -0.00101 2.20948 D1 3.04228 -0.00005 0.00000 0.00026 0.00027 3.04255 D2 -0.11812 0.00000 0.00000 0.00135 0.00135 -0.11677 D3 -1.85882 -0.00009 0.00000 -0.00204 -0.00201 -1.86083 D4 -2.24774 -0.00009 0.00000 -0.00141 -0.00138 -2.24912 D5 2.77516 -0.00001 0.00000 0.00413 0.00415 2.77931 D6 0.07430 -0.00003 0.00000 -0.00440 -0.00440 0.06990 D7 1.26169 -0.00003 0.00000 -0.00085 -0.00084 1.26085 D8 0.87277 -0.00004 0.00000 -0.00022 -0.00021 0.87256 D9 -0.38752 0.00004 0.00000 0.00532 0.00532 -0.38219 D10 -3.08837 0.00003 0.00000 -0.00322 -0.00323 -3.09160 D11 -3.04492 0.00006 0.00000 0.00167 0.00166 -3.04326 D12 1.75783 0.00010 0.00000 0.00015 0.00013 1.75796 D13 0.11509 0.00002 0.00000 0.00189 0.00189 0.11698 D14 -1.75803 0.00005 0.00000 -0.01346 -0.01345 -1.77148 D15 1.86264 0.00003 0.00000 -0.00230 -0.00231 1.86033 D16 2.24993 0.00004 0.00000 -0.00125 -0.00125 2.24868 D17 -0.06579 -0.00004 0.00000 -0.00475 -0.00474 -0.07052 D18 -2.78143 0.00003 0.00000 0.00293 0.00292 -2.77851 D19 -1.25824 -0.00001 0.00000 -0.00208 -0.00208 -1.26031 D20 -0.87095 0.00000 0.00000 -0.00103 -0.00102 -0.87197 D21 3.09652 -0.00008 0.00000 -0.00453 -0.00451 3.09201 D22 0.38087 -0.00001 0.00000 0.00315 0.00315 0.38403 D23 -2.79143 0.00004 0.00000 0.01321 0.01323 -2.77820 D24 -2.41414 0.00006 0.00000 0.01606 0.01599 -2.39816 D25 -2.74219 0.00003 0.00000 0.00562 0.00563 -2.73656 D26 -0.78441 0.00003 0.00000 0.01287 0.01288 -0.77153 D27 -0.40712 0.00006 0.00000 0.01572 0.01564 -0.39148 D28 -0.73518 0.00003 0.00000 0.00528 0.00529 -0.72989 D29 2.77581 -0.00005 0.00000 0.00156 0.00152 2.77733 D30 -0.77187 0.00000 0.00000 -0.00011 -0.00015 -0.77202 D31 1.03630 0.00000 0.00000 -0.00164 -0.00167 1.03463 D32 0.93001 -0.00003 0.00000 0.00111 0.00108 0.93110 D33 -1.49823 -0.00003 0.00000 0.00214 0.00213 -1.49611 D34 1.23727 0.00002 0.00000 0.00047 0.00046 1.23773 D35 3.04544 0.00001 0.00000 -0.00106 -0.00107 3.04437 D36 2.93915 -0.00001 0.00000 0.00170 0.00169 2.94084 D37 -2.78479 0.00012 0.00000 0.00536 0.00536 -2.77943 D38 0.76840 0.00006 0.00000 0.00225 0.00226 0.77066 D39 -1.03748 0.00002 0.00000 0.00074 0.00074 -1.03674 D40 -0.93596 0.00004 0.00000 0.00372 0.00371 -0.93225 D41 1.48811 0.00013 0.00000 0.00612 0.00613 1.49424 D42 -1.24188 0.00007 0.00000 0.00302 0.00302 -1.23886 D43 -3.04776 0.00003 0.00000 0.00151 0.00151 -3.04626 D44 -2.94624 0.00005 0.00000 0.00449 0.00448 -2.94176 D45 -2.17669 0.00002 0.00000 0.01210 0.01209 -2.16460 D46 -1.64771 0.00004 0.00000 0.01422 0.01421 -1.63349 D47 2.28236 0.00003 0.00000 0.00224 0.00224 2.28460 D48 -1.36473 0.00008 0.00000 0.00880 0.00881 -1.35592 D49 0.61441 -0.00001 0.00000 -0.00162 -0.00164 0.61277 D50 1.14339 0.00001 0.00000 0.00050 0.00049 1.14388 D51 -1.20973 -0.00001 0.00000 -0.01148 -0.01148 -1.22121 D52 1.42637 0.00004 0.00000 -0.00492 -0.00491 1.42146 D53 0.00091 -0.00002 0.00000 -0.00097 -0.00097 -0.00006 D54 -2.89544 0.00004 0.00000 0.00158 0.00160 -2.89384 D55 2.89408 -0.00005 0.00000 0.00019 0.00017 2.89425 D56 -0.00227 0.00001 0.00000 0.00274 0.00274 0.00047 D57 -2.77897 -0.00005 0.00000 -0.00185 -0.00185 -2.78082 D58 -0.06621 0.00002 0.00000 0.00173 0.00174 -0.06447 D59 1.71090 0.00002 0.00000 0.00470 0.00470 1.71560 D60 1.29755 0.00002 0.00000 0.00397 0.00399 1.30154 D61 0.61285 -0.00002 0.00000 -0.00303 -0.00301 0.60984 D62 -2.95758 0.00005 0.00000 0.00055 0.00058 -2.95700 D63 -1.18047 0.00006 0.00000 0.00352 0.00354 -1.17693 D64 -1.59382 0.00005 0.00000 0.00280 0.00283 -1.59099 D65 -0.60738 -0.00004 0.00000 -0.00237 -0.00239 -0.60976 D66 2.95683 -0.00008 0.00000 -0.00045 -0.00049 2.95634 D67 1.17381 -0.00004 0.00000 0.00368 0.00365 1.17747 D68 1.58793 -0.00003 0.00000 0.00323 0.00320 1.59113 D69 2.78122 0.00002 0.00000 0.00022 0.00023 2.78145 D70 0.06224 -0.00002 0.00000 0.00214 0.00213 0.06437 D71 -1.72078 0.00001 0.00000 0.00627 0.00627 -1.71451 D72 -1.30666 0.00003 0.00000 0.00583 0.00581 -1.30085 D73 0.84806 -0.00004 0.00000 -0.00848 -0.00850 0.83955 D74 -1.09086 -0.00009 0.00000 -0.00958 -0.00959 -1.10045 D75 2.95611 0.00001 0.00000 -0.00824 -0.00825 2.94786 D76 1.01719 -0.00003 0.00000 -0.00933 -0.00933 1.00786 D77 -0.83347 0.00002 0.00000 -0.00841 -0.00840 -0.84186 D78 -0.41452 0.00001 0.00000 0.00111 0.00111 -0.41341 D79 1.10680 0.00009 0.00000 -0.00935 -0.00934 1.09746 D80 -2.94207 -0.00001 0.00000 -0.00842 -0.00842 -2.95049 D81 -2.52312 -0.00002 0.00000 0.00110 0.00108 -2.52203 D82 -1.00180 0.00006 0.00000 -0.00935 -0.00937 -1.01116 D83 -0.00512 0.00004 0.00000 0.00551 0.00550 0.00037 D84 -0.97770 0.00004 0.00000 0.00805 0.00802 -0.96967 D85 -1.80267 0.00001 0.00000 0.00875 0.00876 -1.79391 D86 -1.81566 -0.00001 0.00000 0.01350 0.01355 -1.80211 D87 2.67346 -0.00003 0.00000 -0.00325 -0.00324 2.67022 D88 1.78925 0.00002 0.00000 0.00701 0.00700 1.79624 D89 0.81667 0.00002 0.00000 0.00955 0.00953 0.82620 D90 -0.00830 -0.00001 0.00000 0.01025 0.01026 0.00196 D91 -0.02129 -0.00003 0.00000 0.01500 0.01505 -0.00624 D92 -1.81536 -0.00005 0.00000 -0.00175 -0.00174 -1.81710 D93 1.79388 0.00006 0.00000 0.01228 0.01224 1.80611 D94 0.82130 0.00007 0.00000 0.01482 0.01476 0.83607 D95 -0.00368 0.00003 0.00000 0.01552 0.01550 0.01183 D96 -0.01666 0.00001 0.00000 0.02027 0.02029 0.00363 D97 -1.81073 -0.00001 0.00000 0.00352 0.00350 -1.80723 D98 -2.66690 -0.00001 0.00000 -0.00426 -0.00428 -2.67118 D99 2.64371 0.00000 0.00000 -0.00173 -0.00175 2.64196 D100 1.81873 -0.00003 0.00000 -0.00102 -0.00101 1.81772 D101 1.80575 -0.00006 0.00000 0.00373 0.00378 1.80952 D102 0.01168 -0.00007 0.00000 -0.01302 -0.01302 -0.00133 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.025923 0.001800 NO RMS Displacement 0.006129 0.001200 NO Predicted change in Energy=-1.031690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978145 -0.485343 2.723230 2 6 0 2.116967 1.731562 3.276221 3 8 0 1.640032 0.813228 2.340049 4 8 0 1.864156 2.893783 3.211665 5 8 0 1.591817 -1.443419 2.129969 6 6 0 4.731892 1.505446 2.009021 7 6 0 4.640169 -0.005527 1.633891 8 1 0 3.879867 2.058727 1.645468 9 1 0 5.601417 1.930500 1.519143 10 1 0 3.741730 -0.223901 1.077603 11 1 0 5.469684 -0.249737 0.978895 12 6 0 5.584322 -0.539164 3.883783 13 1 0 5.956367 -1.275820 4.569760 14 6 0 5.667923 0.814992 4.219871 15 1 0 6.102947 1.098217 5.159122 16 6 0 4.779294 -0.915985 2.841526 17 1 0 4.567307 -1.955485 2.674076 18 6 0 4.941853 1.724752 3.497249 19 1 0 4.856315 2.738963 3.840049 20 6 0 2.861638 -0.362771 3.905435 21 1 0 2.979181 -1.189092 4.564303 22 6 0 2.945328 0.966777 4.237128 23 1 0 3.139037 1.368288 5.202504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289047 0.000000 3 O 1.395506 1.395429 0.000000 4 O 3.416146 1.191150 2.266860 0.000000 5 O 1.191267 3.416164 2.266917 4.478342 0.000000 6 C 3.472242 2.914577 3.185647 3.405545 4.309351 7 C 2.916033 3.475812 3.189018 4.312958 3.406769 8 H 3.354163 2.423677 2.655291 2.685773 4.211287 9 H 4.518211 3.907466 4.196994 4.214221 5.275731 10 H 2.426247 3.361192 2.662055 4.218940 2.686415 11 H 3.910123 4.521500 4.201055 5.278902 4.217547 12 C 3.788706 4.189019 4.446291 5.106515 4.453497 13 H 4.456544 5.045650 5.288335 5.998017 5.002996 14 C 4.188707 3.786801 4.444957 4.450449 5.107128 15 H 5.045317 4.453591 5.286398 4.998399 5.998831 16 C 2.836526 3.779742 3.618926 4.811378 3.308249 17 H 2.977833 4.467780 4.043054 5.577761 3.067866 18 C 3.777193 2.833527 3.615523 3.304604 4.809313 19 H 4.464000 2.972673 4.037688 3.061347 5.574373 20 C 1.480943 2.310124 2.307754 3.475835 2.435677 21 H 2.210630 3.306476 3.278706 4.443284 2.813439 22 C 2.309974 1.481357 2.307874 2.435951 3.475795 23 H 3.306119 2.210692 3.278530 2.813520 4.442978 6 7 8 9 10 6 C 0.000000 7 C 1.559544 0.000000 8 H 1.078998 2.199850 0.000000 9 H 1.084769 2.164572 1.730935 0.000000 10 H 2.199682 1.079044 2.356256 2.880076 0.000000 11 H 2.164755 1.084783 2.881119 2.250035 1.730964 12 C 2.902034 2.497640 3.829394 3.419219 3.371822 13 H 3.973937 3.459097 4.897198 4.439904 4.266886 14 C 2.498147 2.901176 3.372176 2.922792 3.829278 15 H 3.459590 3.973062 4.267367 3.767449 4.897156 16 C 2.560985 1.518773 3.329930 3.244544 2.160311 17 H 3.528092 2.211250 4.200537 4.183795 2.495734 18 C 1.518881 2.560660 2.160658 2.095295 3.330500 19 H 2.211269 3.527900 2.496468 2.568150 4.201425 20 C 3.253379 2.907010 3.465241 4.296496 2.964875 21 H 4.106336 3.570296 4.458605 5.087335 3.697317 22 C 2.906276 3.254950 2.963514 3.920588 3.469087 23 H 3.571322 4.108012 3.698384 4.466156 4.462412 11 12 13 14 15 11 H 0.000000 12 C 2.921521 0.000000 13 H 3.766168 1.073147 0.000000 14 C 3.417144 1.397742 2.139421 0.000000 15 H 4.437601 2.139270 2.450487 1.073151 0.000000 16 C 2.095213 1.369805 2.121739 2.384487 3.343698 17 H 2.568560 2.122187 2.446437 3.358033 4.225960 18 C 3.243350 2.384846 3.344092 1.370045 2.121912 19 H 4.182673 3.358277 4.226237 2.122413 2.446650 20 C 3.921648 2.728479 3.294289 3.059614 3.769921 21 H 4.465438 2.769887 2.978454 3.371101 3.917078 22 C 4.297483 3.058922 3.769117 2.726878 3.292098 23 H 5.088104 3.369988 3.915230 2.768930 2.976505 16 17 18 19 20 16 C 0.000000 17 H 1.074029 0.000000 18 C 2.725782 3.789728 0.000000 19 H 3.789674 4.845706 1.073990 0.000000 20 C 2.261715 2.638616 2.975174 3.688328 0.000000 21 H 2.506582 2.585045 3.671671 4.413365 1.063357 22 C 2.975891 3.689656 2.260101 2.636320 1.372852 23 H 3.671862 4.413658 2.507012 2.585358 2.180804 21 22 23 21 H 0.000000 22 C 2.180816 0.000000 23 H 2.640653 1.063338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436590 1.145142 -0.205478 2 6 0 -1.437893 -1.143905 -0.205206 3 8 0 -1.966454 0.000944 0.392428 4 8 0 -1.816902 -2.238321 0.073084 5 8 0 -1.815051 2.240021 0.072234 6 6 0 0.938481 -0.778527 1.442247 7 6 0 0.942502 0.781011 1.440907 8 1 0 -0.014859 -1.174291 1.756491 9 1 0 1.665466 -1.124901 2.169050 10 1 0 -0.008557 1.181957 1.755654 11 1 0 1.672046 1.125123 2.166239 12 6 0 2.298461 0.696017 -0.654888 13 1 0 2.853863 1.220769 -1.408420 14 6 0 2.296210 -0.701722 -0.653324 15 1 0 2.849955 -1.229713 -1.405816 16 6 0 1.374430 1.362191 0.105864 17 1 0 1.246306 2.422298 -0.009441 18 6 0 1.369631 -1.363586 0.108523 19 1 0 1.237848 -2.423398 -0.004988 20 6 0 -0.385972 0.686544 -1.143071 21 1 0 -0.075358 1.320252 -1.938471 22 6 0 -0.386320 -0.686308 -1.142871 23 1 0 -0.077096 -1.320400 -1.938481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020914 0.9014044 0.6868880 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3600458859 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603590199 A.U. after 12 cycles Convg = 0.3726D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193516 -0.000134653 -0.000200861 2 6 -0.000026078 -0.000050129 -0.000062008 3 8 -0.000089670 0.000047372 -0.000113316 4 8 -0.000036473 0.000029860 0.000045299 5 8 0.000062165 0.000121010 0.000074335 6 6 0.000045860 -0.000312909 -0.000003216 7 6 -0.000110170 0.000253148 0.000013632 8 1 0.000039807 -0.000045182 0.000002136 9 1 0.000008782 -0.000084131 -0.000051714 10 1 0.000031272 0.000018170 0.000014111 11 1 0.000024627 0.000114861 0.000002801 12 6 0.000061118 0.000098801 0.000073578 13 1 -0.000008190 0.000016091 0.000020714 14 6 0.000004652 -0.000031774 -0.000019433 15 1 -0.000003617 0.000013138 -0.000000314 16 6 0.000036069 -0.000070278 -0.000110197 17 1 -0.000011902 0.000040488 -0.000002564 18 6 0.000037160 -0.000014701 0.000036338 19 1 0.000032840 0.000002825 -0.000013522 20 6 0.000150545 -0.000224679 0.000210469 21 1 -0.000022542 0.000030890 -0.000033743 22 6 -0.000083250 0.000187364 0.000138525 23 1 0.000050509 -0.000005583 -0.000021050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312909 RMS 0.000092432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247447 RMS 0.000081905 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 50 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04083 0.00058 0.00205 0.00446 0.00626 Eigenvalues --- 0.00948 0.01032 0.01163 0.01430 0.01531 Eigenvalues --- 0.01606 0.01667 0.02144 0.02318 0.02471 Eigenvalues --- 0.02769 0.03410 0.03528 0.03578 0.04344 Eigenvalues --- 0.04681 0.05079 0.05448 0.06289 0.06394 Eigenvalues --- 0.07144 0.07452 0.08457 0.08701 0.09600 Eigenvalues --- 0.13008 0.14202 0.14328 0.14418 0.17064 Eigenvalues --- 0.18304 0.19420 0.20723 0.20959 0.22451 Eigenvalues --- 0.23482 0.25007 0.25962 0.29185 0.30645 Eigenvalues --- 0.30783 0.31557 0.32811 0.33705 0.39709 Eigenvalues --- 0.40155 0.40244 0.40437 0.40855 0.42998 Eigenvalues --- 0.44210 0.49206 0.52265 0.57831 0.76303 Eigenvalues --- 0.84069 0.90571 1.68100 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 -0.43024 -0.40129 -0.27640 -0.26122 -0.21508 R23 D98 D57 D9 D87 1 -0.21328 0.13672 0.12736 -0.12504 -0.12209 RFO step: Lambda0=1.821003591D-10 Lambda=-2.44543787D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091948 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 -0.00005 0.00000 0.00013 0.00013 2.63725 R2 2.25117 -0.00015 0.00000 -0.00040 -0.00040 2.25077 R3 2.79858 0.00022 0.00000 0.00121 0.00121 2.79978 R4 2.63698 0.00000 0.00000 0.00011 0.00011 2.63709 R5 2.25095 -0.00004 0.00000 0.00003 0.00003 2.25097 R6 4.58008 -0.00003 0.00000 0.00570 0.00571 4.58579 R7 2.79936 0.00011 0.00000 0.00037 0.00037 2.79973 R8 5.07538 0.00015 0.00000 0.00761 0.00761 5.08299 R9 2.03901 0.00014 0.00000 -0.00006 -0.00006 2.03895 R10 2.04992 0.00000 0.00000 0.00003 0.00003 2.04995 R11 2.87027 0.00012 0.00000 -0.00012 -0.00012 2.87015 R12 2.03910 -0.00004 0.00000 -0.00010 -0.00010 2.03900 R13 2.04994 -0.00001 0.00000 -0.00001 -0.00001 2.04993 R14 2.87006 0.00021 0.00000 0.00012 0.00012 2.87018 R15 5.60023 -0.00011 0.00000 0.00204 0.00204 5.60227 R16 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R17 2.64135 -0.00025 0.00000 -0.00009 -0.00009 2.64126 R18 2.58856 0.00003 0.00000 0.00030 0.00030 2.58885 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58901 -0.00013 0.00000 -0.00007 -0.00007 2.58894 R21 2.02962 0.00007 0.00000 -0.00017 -0.00017 2.02945 R22 4.27402 -0.00003 0.00000 -0.00042 -0.00042 4.27360 R23 4.73675 0.00006 0.00000 0.00074 0.00074 4.73749 R24 4.98626 -0.00008 0.00000 -0.00098 -0.00098 4.98528 R25 2.02955 0.00001 0.00000 -0.00003 -0.00003 2.02951 R26 4.27097 0.00004 0.00000 0.00099 0.00099 4.27196 R27 4.73757 0.00001 0.00000 -0.00087 -0.00087 4.73669 R28 4.98192 -0.00001 0.00000 0.00146 0.00146 4.98338 R29 2.00945 -0.00005 0.00000 -0.00011 -0.00011 2.00935 R30 2.59431 0.00005 0.00000 0.00043 0.00043 2.59474 R31 2.00942 -0.00001 0.00000 -0.00008 -0.00008 2.00934 A1 2.13302 -0.00002 0.00000 0.00010 0.00010 2.13311 A2 1.86160 0.00004 0.00000 0.00011 0.00011 1.86171 A3 2.28840 -0.00003 0.00000 -0.00021 -0.00021 2.28819 A4 2.13320 -0.00006 0.00000 -0.00001 -0.00001 2.13319 A5 1.45659 -0.00009 0.00000 0.00094 0.00094 1.45752 A6 1.86141 0.00012 0.00000 0.00034 0.00034 1.86175 A7 2.28839 -0.00006 0.00000 -0.00031 -0.00031 2.28808 A8 1.92342 -0.00006 0.00000 -0.00018 -0.00018 1.92324 A9 1.85446 -0.00002 0.00000 -0.00002 -0.00002 1.85445 A10 1.94470 -0.00007 0.00000 -0.00012 -0.00012 1.94458 A11 1.84949 0.00004 0.00000 0.00018 0.00018 1.84967 A12 1.85443 -0.00002 0.00000 0.00010 0.00010 1.85454 A13 1.94430 0.00001 0.00000 -0.00002 -0.00002 1.94428 A14 1.84950 0.00013 0.00000 0.00031 0.00031 1.84980 A15 1.85296 0.00007 0.00000 -0.00077 -0.00077 1.85220 A16 2.15987 0.00003 0.00000 -0.00049 -0.00050 2.15937 A17 0.88656 0.00000 0.00000 -0.00074 -0.00074 0.88581 A18 1.33401 0.00003 0.00000 -0.00063 -0.00063 1.33338 A19 2.08358 0.00008 0.00000 -0.00006 -0.00006 2.08352 A20 2.09587 0.00007 0.00000 -0.00005 -0.00005 2.09583 A21 2.07672 -0.00014 0.00000 0.00006 0.00006 2.07678 A22 2.08333 0.00010 0.00000 0.00020 0.00020 2.08353 A23 2.07694 -0.00014 0.00000 -0.00024 -0.00024 2.07670 A24 2.09580 0.00006 0.00000 0.00011 0.00011 2.09590 A25 2.08740 -0.00013 0.00000 0.00002 0.00002 2.08743 A26 2.02433 0.00018 0.00000 -0.00010 -0.00010 2.02423 A27 1.72110 -0.00013 0.00000 -0.00019 -0.00019 1.72091 A28 2.14841 -0.00013 0.00000 -0.00025 -0.00025 2.14816 A29 2.09540 -0.00004 0.00000 0.00023 0.00023 2.09563 A30 1.64395 0.00015 0.00000 0.00011 0.00011 1.64406 A31 1.49981 0.00011 0.00000 0.00000 0.00000 1.49981 A32 1.43029 -0.00002 0.00000 -0.00003 -0.00003 1.43026 A33 2.08769 -0.00006 0.00000 -0.00024 -0.00024 2.08745 A34 2.02426 0.00008 0.00000 -0.00003 -0.00003 2.02423 A35 1.72159 -0.00006 0.00000 -0.00007 -0.00007 1.72152 A36 2.14901 -0.00005 0.00000 0.00000 -0.00001 2.14901 A37 2.09547 -0.00003 0.00000 0.00006 0.00006 2.09553 A38 1.64365 0.00013 0.00000 0.00024 0.00024 1.64389 A39 1.49865 0.00009 0.00000 0.00032 0.00032 1.49897 A40 1.43023 -0.00001 0.00000 0.00023 0.00023 1.43045 A41 1.68109 0.00005 0.00000 0.00032 0.00032 1.68141 A42 1.53394 0.00001 0.00000 -0.00003 -0.00003 1.53390 A43 2.09007 -0.00003 0.00000 -0.00037 -0.00038 2.08970 A44 1.88535 -0.00001 0.00000 -0.00031 -0.00031 1.88504 A45 1.87428 -0.00015 0.00000 0.00006 0.00006 1.87434 A46 1.31670 0.00006 0.00000 0.00074 0.00074 1.31745 A47 2.28885 -0.00013 0.00000 0.00014 0.00014 2.28899 A48 2.20947 0.00006 0.00000 0.00017 0.00017 2.20964 A49 1.67949 0.00005 0.00000 0.00136 0.00136 1.68085 A50 1.53138 0.00003 0.00000 0.00137 0.00137 1.53274 A51 1.88512 -0.00009 0.00000 -0.00006 -0.00006 1.88506 A52 2.08959 0.00003 0.00000 0.00004 0.00004 2.08963 A53 0.81147 0.00004 0.00000 -0.00041 -0.00041 0.81106 A54 0.91726 0.00005 0.00000 -0.00055 -0.00055 0.91671 A55 1.73633 -0.00018 0.00000 0.00052 0.00052 1.73685 A56 2.21102 0.00006 0.00000 -0.00136 -0.00136 2.20967 A57 1.87502 -0.00009 0.00000 -0.00030 -0.00030 1.87472 A58 2.29004 -0.00008 0.00000 -0.00046 -0.00046 2.28957 A59 1.31901 0.00000 0.00000 -0.00085 -0.00085 1.31816 A60 2.20948 0.00009 0.00000 0.00008 0.00008 2.20956 D1 3.04255 0.00010 0.00000 -0.00046 -0.00046 3.04209 D2 -0.11677 0.00004 0.00000 -0.00076 -0.00076 -0.11754 D3 -1.86083 0.00015 0.00000 0.00027 0.00027 -1.86057 D4 -2.24912 0.00013 0.00000 0.00033 0.00033 -2.24879 D5 2.77931 0.00005 0.00000 -0.00061 -0.00061 2.77870 D6 0.06990 0.00000 0.00000 0.00039 0.00039 0.07029 D7 1.26085 0.00008 0.00000 -0.00006 -0.00006 1.26078 D8 0.87256 0.00007 0.00000 0.00000 0.00000 0.87256 D9 -0.38219 -0.00001 0.00000 -0.00094 -0.00094 -0.38313 D10 -3.09160 -0.00007 0.00000 0.00006 0.00006 -3.09154 D11 -3.04326 -0.00008 0.00000 0.00172 0.00172 -3.04154 D12 1.75796 -0.00015 0.00000 -0.00035 -0.00035 1.75762 D13 0.11698 -0.00005 0.00000 0.00085 0.00085 0.11783 D14 -1.77148 -0.00013 0.00000 0.00157 0.00157 -1.76991 D15 1.86033 -0.00005 0.00000 -0.00040 -0.00040 1.85993 D16 2.24868 -0.00005 0.00000 -0.00055 -0.00055 2.24813 D17 -0.07052 0.00004 0.00000 -0.00059 -0.00059 -0.07111 D18 -2.77851 -0.00004 0.00000 -0.00072 -0.00072 -2.77922 D19 -1.26031 -0.00001 0.00000 -0.00138 -0.00138 -1.26170 D20 -0.87197 -0.00001 0.00000 -0.00153 -0.00153 -0.87350 D21 3.09201 0.00008 0.00000 -0.00157 -0.00157 3.09044 D22 0.38403 0.00000 0.00000 -0.00170 -0.00170 0.38233 D23 -2.77820 -0.00003 0.00000 -0.00203 -0.00203 -2.78023 D24 -2.39816 -0.00002 0.00000 -0.00350 -0.00350 -2.40166 D25 -2.73656 -0.00004 0.00000 -0.00096 -0.00096 -2.73752 D26 -0.77153 -0.00003 0.00000 -0.00189 -0.00189 -0.77342 D27 -0.39148 -0.00001 0.00000 -0.00336 -0.00336 -0.39484 D28 -0.72989 -0.00003 0.00000 -0.00081 -0.00081 -0.73071 D29 2.77733 0.00011 0.00000 0.00167 0.00167 2.77900 D30 -0.77202 0.00006 0.00000 0.00115 0.00115 -0.77087 D31 1.03463 0.00001 0.00000 0.00148 0.00148 1.03611 D32 0.93110 0.00007 0.00000 0.00142 0.00142 0.93252 D33 -1.49611 0.00008 0.00000 0.00169 0.00169 -1.49442 D34 1.23773 0.00002 0.00000 0.00117 0.00117 1.23890 D35 3.04437 -0.00002 0.00000 0.00151 0.00151 3.04588 D36 2.94084 0.00004 0.00000 0.00144 0.00144 2.94228 D37 -2.77943 0.00001 0.00000 0.00079 0.00079 -2.77864 D38 0.77066 -0.00002 0.00000 0.00036 0.00036 0.77101 D39 -1.03674 0.00007 0.00000 0.00082 0.00082 -1.03592 D40 -0.93225 -0.00004 0.00000 0.00062 0.00062 -0.93163 D41 1.49424 -0.00005 0.00000 0.00051 0.00051 1.49475 D42 -1.23886 -0.00007 0.00000 0.00007 0.00007 -1.23878 D43 -3.04626 0.00001 0.00000 0.00054 0.00054 -3.04572 D44 -2.94176 -0.00010 0.00000 0.00034 0.00033 -2.94143 D45 -2.16460 0.00005 0.00000 -0.00165 -0.00165 -2.16625 D46 -1.63349 0.00003 0.00000 -0.00159 -0.00159 -1.63509 D47 2.28460 0.00001 0.00000 -0.00078 -0.00078 2.28382 D48 -1.35592 -0.00002 0.00000 -0.00197 -0.00197 -1.35788 D49 0.61277 0.00004 0.00000 0.00075 0.00075 0.61353 D50 1.14388 0.00002 0.00000 0.00081 0.00081 1.14469 D51 -1.22121 0.00000 0.00000 0.00163 0.00163 -1.21958 D52 1.42146 -0.00003 0.00000 0.00044 0.00044 1.42190 D53 -0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00004 D54 -2.89384 -0.00011 0.00000 -0.00030 -0.00030 -2.89414 D55 2.89425 0.00005 0.00000 -0.00018 -0.00018 2.89407 D56 0.00047 -0.00004 0.00000 -0.00049 -0.00049 -0.00002 D57 -2.78082 -0.00012 0.00000 -0.00036 -0.00036 -2.78117 D58 -0.06447 -0.00005 0.00000 0.00002 0.00002 -0.06445 D59 1.71560 -0.00003 0.00000 -0.00021 -0.00021 1.71539 D60 1.30154 0.00001 0.00000 -0.00006 -0.00006 1.30147 D61 0.60984 -0.00019 0.00000 -0.00016 -0.00016 0.60968 D62 -2.95700 -0.00012 0.00000 0.00022 0.00022 -2.95678 D63 -1.17693 -0.00010 0.00000 -0.00001 -0.00001 -1.17694 D64 -1.59099 -0.00007 0.00000 0.00014 0.00014 -1.59086 D65 -0.60976 0.00010 0.00000 0.00009 0.00009 -0.60967 D66 2.95634 0.00013 0.00000 0.00066 0.00066 2.95700 D67 1.17747 0.00010 0.00000 0.00011 0.00011 1.17758 D68 1.59113 0.00009 0.00000 0.00021 0.00021 1.59134 D69 2.78145 0.00001 0.00000 -0.00024 -0.00024 2.78121 D70 0.06437 0.00004 0.00000 0.00033 0.00033 0.06470 D71 -1.71451 0.00001 0.00000 -0.00022 -0.00022 -1.71473 D72 -1.30085 -0.00001 0.00000 -0.00012 -0.00012 -1.30096 D73 0.83955 0.00021 0.00000 0.00059 0.00059 0.84015 D74 -1.10045 0.00024 0.00000 0.00079 0.00079 -1.09966 D75 2.94786 0.00009 0.00000 0.00061 0.00061 2.94847 D76 1.00786 0.00012 0.00000 0.00080 0.00080 1.00867 D77 -0.84186 -0.00008 0.00000 0.00011 0.00011 -0.84176 D78 -0.41341 -0.00004 0.00000 -0.00040 -0.00040 -0.41381 D79 1.09746 -0.00019 0.00000 0.00048 0.00048 1.09794 D80 -2.95049 -0.00004 0.00000 0.00031 0.00032 -2.95017 D81 -2.52203 0.00001 0.00000 -0.00020 -0.00020 -2.52223 D82 -1.01116 -0.00014 0.00000 0.00069 0.00069 -1.01048 D83 0.00037 -0.00002 0.00000 0.00012 0.00012 0.00049 D84 -0.96967 0.00000 0.00000 -0.00153 -0.00153 -0.97120 D85 -1.79391 -0.00001 0.00000 -0.00126 -0.00126 -1.79517 D86 -1.80211 0.00006 0.00000 -0.00153 -0.00153 -1.80364 D87 2.67022 0.00004 0.00000 0.00024 0.00024 2.67046 D88 1.79624 -0.00004 0.00000 0.00039 0.00039 1.79663 D89 0.82620 -0.00002 0.00000 -0.00126 -0.00126 0.82494 D90 0.00196 -0.00002 0.00000 -0.00099 -0.00099 0.00097 D91 -0.00624 0.00005 0.00000 -0.00126 -0.00126 -0.00750 D92 -1.81710 0.00003 0.00000 0.00051 0.00051 -1.81659 D93 1.80611 -0.00009 0.00000 -0.00015 -0.00015 1.80596 D94 0.83607 -0.00007 0.00000 -0.00180 -0.00180 0.83426 D95 0.01183 -0.00007 0.00000 -0.00153 -0.00153 0.01029 D96 0.00363 -0.00001 0.00000 -0.00180 -0.00180 0.00183 D97 -1.80723 -0.00003 0.00000 -0.00003 -0.00003 -1.80726 D98 -2.67118 -0.00006 0.00000 0.00139 0.00139 -2.66979 D99 2.64196 -0.00004 0.00000 -0.00026 -0.00026 2.64170 D100 1.81772 -0.00004 0.00000 0.00001 0.00001 1.81773 D101 1.80952 0.00003 0.00000 -0.00026 -0.00026 1.80926 D102 -0.00133 0.00001 0.00000 0.00151 0.00151 0.00018 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.005893 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.222757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977439 -0.485984 2.723279 2 6 0 2.115529 1.731031 3.275834 3 8 0 1.638960 0.812435 2.339648 4 8 0 1.861038 2.892942 3.212052 5 8 0 1.591289 -1.444266 2.130662 6 6 0 4.733151 1.505194 2.009231 7 6 0 4.639798 -0.004803 1.634048 8 1 0 3.882267 2.059759 1.645060 9 1 0 5.603629 1.928562 1.519551 10 1 0 3.740893 -0.222589 1.078384 11 1 0 5.468782 -0.248829 0.978322 12 6 0 5.584635 -0.539074 3.883729 13 1 0 5.956630 -1.275918 4.569538 14 6 0 5.668350 0.814933 4.220195 15 1 0 6.103373 1.098059 5.159474 16 6 0 4.779327 -0.915673 2.841402 17 1 0 4.567022 -1.954970 2.673668 18 6 0 4.942537 1.724733 3.497440 19 1 0 4.857363 2.739063 3.839924 20 6 0 2.861915 -0.362872 3.905492 21 1 0 2.979149 -1.188929 4.564655 22 6 0 2.945067 0.967068 4.236679 23 1 0 3.139246 1.369118 5.201692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289004 0.000000 3 O 1.395575 1.395486 0.000000 4 O 3.416077 1.191164 2.266918 0.000000 5 O 1.191055 3.415956 2.266858 4.478118 0.000000 6 C 3.473989 2.916716 3.187963 3.409054 4.311074 7 C 2.916524 3.475703 3.189165 4.313760 3.407651 8 H 3.357340 2.426696 2.659078 2.689800 4.214568 9 H 4.519761 3.910293 4.199630 4.219190 5.277149 10 H 2.425866 3.359647 2.660861 4.218166 2.687114 11 H 3.910319 4.521362 4.200836 5.279781 4.218046 12 C 3.789634 4.190180 4.447371 5.108332 4.454148 13 H 4.457200 5.046729 5.289225 5.999670 5.003265 14 C 4.189985 3.788614 4.446622 4.453100 5.108088 15 H 5.046540 4.455520 5.288098 5.001146 5.999668 16 C 2.837104 3.780158 3.619394 4.812415 3.308798 17 H 2.977637 4.467552 4.042727 5.578033 3.067680 18 C 3.778677 2.835688 3.617511 3.307838 4.810561 19 H 4.465623 2.975228 4.039906 3.065268 5.575756 20 C 1.481582 2.310409 2.308426 3.476052 2.435965 21 H 2.210933 3.306519 3.279058 4.443127 2.813481 22 C 2.310421 1.481551 2.308366 2.435973 3.475997 23 H 3.306619 2.210861 3.279032 2.813276 4.443256 6 7 8 9 10 6 C 0.000000 7 C 1.558707 0.000000 8 H 1.078965 2.199179 0.000000 9 H 1.084785 2.163326 1.730910 0.000000 10 H 2.199156 1.078992 2.355890 2.879560 0.000000 11 H 2.163451 1.084776 2.879435 2.247697 1.730983 12 C 2.901344 2.497845 3.829311 3.417444 3.371870 13 H 3.973243 3.459319 4.897172 4.437987 4.266984 14 C 2.497883 2.901387 3.372092 2.921958 3.829167 15 H 3.459378 3.973284 4.267234 3.766765 4.897011 16 C 2.560320 1.518834 3.330037 3.242906 2.160311 17 H 3.527295 2.211167 4.200591 4.181908 2.495709 18 C 1.518817 2.560307 2.160492 2.095383 3.329841 19 H 2.211175 3.527325 2.495936 2.568648 4.200475 20 C 3.253767 2.906637 3.466960 4.296554 2.963920 21 H 4.106704 3.570486 4.460228 5.087170 3.697046 22 C 2.906604 3.254280 2.964592 3.921123 3.467485 23 H 3.570834 4.106994 3.698472 4.465906 4.460625 11 12 13 14 15 11 H 0.000000 12 C 2.922166 0.000000 13 H 3.766927 1.073152 0.000000 14 C 3.417771 1.397695 2.139347 0.000000 15 H 4.438337 2.139349 2.450576 1.073149 0.000000 16 C 2.095495 1.369961 2.121856 2.384624 3.343901 17 H 2.568713 2.122392 2.446722 3.358130 4.226179 18 C 3.243121 2.384602 3.343903 1.370006 2.121937 19 H 4.182116 3.358128 4.226204 2.122400 2.446763 20 C 3.921363 2.728502 3.294218 3.059794 3.770124 21 H 4.465853 2.770294 2.978756 3.371338 3.917256 22 C 4.297026 3.059470 3.769788 2.727580 3.292963 23 H 5.087371 3.370185 3.915800 2.768903 2.976794 16 17 18 19 20 16 C 0.000000 17 H 1.073939 0.000000 18 C 2.725576 3.789436 0.000000 19 H 3.789490 4.845451 1.073972 0.000000 20 C 2.261491 2.638097 2.975498 3.688918 0.000000 21 H 2.506972 2.585341 3.671957 4.413847 1.063301 22 C 2.975907 3.689451 2.260623 2.637093 1.373077 23 H 3.671662 4.413503 2.506550 2.585167 2.181017 21 22 23 21 H 0.000000 22 C 2.181068 0.000000 23 H 2.641033 1.063296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437392 1.145052 -0.205260 2 6 0 -1.438624 -1.143951 -0.204728 3 8 0 -1.967086 0.000920 0.393084 4 8 0 -1.818631 -2.238302 0.072514 5 8 0 -1.815897 2.239815 0.071938 6 6 0 0.940744 -0.778277 1.442124 7 6 0 0.942461 0.780428 1.440783 8 1 0 -0.011482 -1.175574 1.757698 9 1 0 1.669185 -1.122860 2.168343 10 1 0 -0.009084 1.180314 1.755229 11 1 0 1.671397 1.124835 2.166577 12 6 0 2.298623 0.696616 -0.655172 13 1 0 2.853577 1.221820 -1.408725 14 6 0 2.297096 -0.701078 -0.654008 15 1 0 2.850866 -1.228754 -1.406700 16 6 0 1.374222 1.362242 0.105892 17 1 0 1.245284 2.422193 -0.009101 18 6 0 1.371188 -1.363332 0.108245 19 1 0 1.240073 -2.423253 -0.004856 20 6 0 -0.385926 0.686289 -1.142831 21 1 0 -0.076037 1.319823 -1.938578 22 6 0 -0.386403 -0.686788 -1.142186 23 1 0 -0.076794 -1.321209 -1.937328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022598 0.9007702 0.6865446 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2681539121 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591130 A.U. after 10 cycles Convg = 0.9938D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136626 0.000165660 0.000131909 2 6 0.000026887 -0.000006409 0.000019687 3 8 -0.000002387 -0.000012635 0.000036538 4 8 0.000018125 -0.000000168 -0.000009068 5 8 -0.000066318 -0.000158532 -0.000092631 6 6 0.000044192 0.000039553 0.000005668 7 6 -0.000055874 -0.000067292 -0.000004807 8 1 -0.000030908 -0.000014850 0.000008889 9 1 -0.000008589 0.000016294 0.000008874 10 1 0.000009835 0.000010457 -0.000006761 11 1 -0.000005768 -0.000008178 0.000001683 12 6 -0.000021822 -0.000009312 0.000024294 13 1 -0.000006814 0.000006717 0.000008856 14 6 -0.000019999 -0.000013327 -0.000034023 15 1 -0.000004520 -0.000000905 -0.000000013 16 6 0.000037124 0.000031377 -0.000041029 17 1 0.000013775 -0.000030815 0.000005285 18 6 0.000046690 0.000032679 0.000013952 19 1 0.000016281 0.000006058 0.000006567 20 6 -0.000067756 0.000043482 -0.000047409 21 1 0.000026590 -0.000005153 -0.000001317 22 6 -0.000089591 -0.000027431 -0.000043651 23 1 0.000004219 0.000002730 0.000008509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165660 RMS 0.000046666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195139 RMS 0.000021376 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 50 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04063 0.00000 0.00197 0.00427 0.00617 Eigenvalues --- 0.00947 0.01052 0.01169 0.01409 0.01540 Eigenvalues --- 0.01585 0.01690 0.02143 0.02318 0.02465 Eigenvalues --- 0.02761 0.03394 0.03538 0.03578 0.04333 Eigenvalues --- 0.04670 0.05083 0.05434 0.06276 0.06381 Eigenvalues --- 0.07160 0.07453 0.08466 0.08711 0.09622 Eigenvalues --- 0.13055 0.14220 0.14335 0.14420 0.17089 Eigenvalues --- 0.18328 0.19528 0.20731 0.20996 0.22468 Eigenvalues --- 0.23564 0.25009 0.26002 0.29193 0.30652 Eigenvalues --- 0.30791 0.31570 0.32819 0.33703 0.39709 Eigenvalues --- 0.40155 0.40244 0.40439 0.40857 0.43003 Eigenvalues --- 0.44253 0.49246 0.52260 0.57868 0.76571 Eigenvalues --- 0.84137 0.91392 1.68582 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42895 -0.40074 -0.27508 -0.26316 -0.21480 R27 D98 D57 D9 D87 1 -0.20708 0.13165 0.12988 -0.12303 -0.12227 RFO step: Lambda0=3.621365916D-08 Lambda=-7.23431614D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.05918923 RMS(Int)= 0.00296868 Iteration 2 RMS(Cart)= 0.00232278 RMS(Int)= 0.00122021 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00122019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00001 0.00000 -0.00630 -0.00629 2.63096 R2 2.25077 0.00020 0.00000 0.00487 0.00487 2.25564 R3 2.79978 -0.00008 0.00000 -0.01290 -0.01317 2.78661 R4 2.63709 0.00000 0.00000 0.00334 0.00354 2.64063 R5 2.25097 0.00001 0.00000 -0.00101 0.00052 2.25150 R6 4.58579 0.00001 0.00000 0.13926 0.13952 4.72531 R7 2.79973 -0.00005 0.00000 -0.00678 -0.00587 2.79386 R8 5.08299 -0.00003 0.00000 -0.03533 -0.03370 5.04929 R9 2.03895 0.00000 0.00000 0.00102 0.00242 2.04137 R10 2.04995 0.00000 0.00000 0.00062 0.00062 2.05056 R11 2.87015 -0.00002 0.00000 -0.00230 -0.00095 2.86920 R12 2.03900 -0.00001 0.00000 -0.00153 -0.00153 2.03746 R13 2.04993 0.00000 0.00000 -0.00060 -0.00060 2.04933 R14 2.87018 -0.00003 0.00000 0.00184 0.00184 2.87202 R15 5.60227 0.00001 0.00000 0.09556 0.09132 5.69358 R16 2.02796 0.00000 0.00000 -0.00004 -0.00004 2.02792 R17 2.64126 0.00002 0.00000 -0.00453 -0.00362 2.63764 R18 2.58885 0.00002 0.00000 0.00423 0.00425 2.59311 R19 2.02796 0.00000 0.00000 0.00001 0.00001 2.02797 R20 2.58894 -0.00002 0.00000 0.00030 0.00118 2.59011 R21 2.02945 0.00000 0.00000 0.00081 0.00182 2.03128 R22 4.27360 -0.00001 0.00000 -0.05988 -0.06076 4.21284 R23 4.73749 -0.00001 0.00000 -0.00246 -0.00198 4.73551 R24 4.98528 0.00003 0.00000 -0.05459 -0.05455 4.93073 R25 2.02951 -0.00001 0.00000 -0.00049 0.00005 2.02957 R26 4.27196 0.00002 0.00000 0.03844 0.03716 4.30911 R27 4.73669 0.00001 0.00000 -0.01531 -0.01541 4.72128 R28 4.98338 0.00002 0.00000 0.05766 0.05791 5.04129 R29 2.00935 0.00001 0.00000 0.00088 0.00143 2.01078 R30 2.59474 -0.00001 0.00000 0.00269 0.00163 2.59637 R31 2.00934 0.00001 0.00000 0.00007 0.00105 2.01039 A1 2.13311 0.00001 0.00000 0.00234 0.00258 2.13569 A2 1.86171 -0.00001 0.00000 -0.00104 -0.00157 1.86014 A3 2.28819 0.00000 0.00000 -0.00122 -0.00095 2.28724 A4 2.13319 0.00002 0.00000 -0.00360 -0.00211 2.13108 A5 1.45752 0.00002 0.00000 0.11531 0.11511 1.57264 A6 1.86175 -0.00002 0.00000 -0.00204 -0.00308 1.85867 A7 2.28808 0.00001 0.00000 0.00573 0.00526 2.29333 A8 1.92324 0.00001 0.00000 0.00190 0.00251 1.92575 A9 1.85445 0.00001 0.00000 -0.00416 -0.00282 1.85163 A10 1.94458 0.00000 0.00000 0.00120 -0.00134 1.94325 A11 1.84967 0.00000 0.00000 -0.00179 -0.00089 1.84878 A12 1.85454 -0.00001 0.00000 -0.00126 -0.00126 1.85328 A13 1.94428 0.00003 0.00000 0.00761 0.00761 1.95188 A14 1.84980 -0.00001 0.00000 -0.00179 -0.00179 1.84801 A15 1.85220 -0.00001 0.00000 -0.04916 -0.05176 1.80043 A16 2.15937 0.00000 0.00000 0.00457 -0.00230 2.15707 A17 0.88581 -0.00001 0.00000 -0.00814 -0.00770 0.87811 A18 1.33338 0.00000 0.00000 -0.03272 -0.03167 1.30170 A19 2.08352 -0.00002 0.00000 0.00045 0.00006 2.08359 A20 2.09583 -0.00001 0.00000 -0.00180 -0.00178 2.09404 A21 2.07678 0.00003 0.00000 -0.00017 -0.00004 2.07675 A22 2.08353 -0.00001 0.00000 -0.00127 -0.00213 2.08140 A23 2.07670 0.00002 0.00000 0.00204 0.00315 2.07985 A24 2.09590 -0.00001 0.00000 0.00086 0.00029 2.09619 A25 2.08743 0.00005 0.00000 0.00463 0.00435 2.09178 A26 2.02423 -0.00002 0.00000 -0.00200 -0.00148 2.02275 A27 1.72091 0.00000 0.00000 0.01485 0.01517 1.73608 A28 2.14816 0.00000 0.00000 0.02252 0.02141 2.16957 A29 2.09563 -0.00002 0.00000 -0.00553 -0.00572 2.08991 A30 1.64406 -0.00003 0.00000 -0.00734 -0.00806 1.63601 A31 1.49981 -0.00003 0.00000 -0.03806 -0.03761 1.46220 A32 1.43026 0.00000 0.00000 0.02264 0.02276 1.45302 A33 2.08745 -0.00001 0.00000 -0.00906 -0.00754 2.07991 A34 2.02423 0.00000 0.00000 0.00666 0.00692 2.03115 A35 1.72152 0.00001 0.00000 -0.00377 -0.00448 1.71704 A36 2.14901 0.00001 0.00000 -0.00834 -0.01013 2.13888 A37 2.09553 0.00001 0.00000 -0.00235 -0.00366 2.09187 A38 1.64389 -0.00002 0.00000 0.00186 0.00056 1.64445 A39 1.49897 -0.00001 0.00000 0.02926 0.02876 1.52773 A40 1.43045 0.00000 0.00000 -0.01133 -0.01078 1.41968 A41 1.68141 -0.00002 0.00000 -0.02143 -0.02142 1.65999 A42 1.53390 -0.00001 0.00000 -0.04888 -0.04848 1.48542 A43 2.08970 0.00000 0.00000 -0.00398 -0.00453 2.08517 A44 1.88504 0.00001 0.00000 0.00321 0.00349 1.88853 A45 1.87434 0.00003 0.00000 0.00367 0.00215 1.87649 A46 1.31745 -0.00001 0.00000 0.04638 0.04689 1.36434 A47 2.28899 0.00002 0.00000 0.00935 0.00664 2.29563 A48 2.20964 -0.00001 0.00000 -0.00644 -0.00599 2.20365 A49 1.68085 -0.00001 0.00000 0.03792 0.03634 1.71719 A50 1.53274 0.00000 0.00000 0.06413 0.06322 1.59596 A51 1.88506 0.00001 0.00000 -0.00177 -0.00159 1.88347 A52 2.08963 0.00000 0.00000 0.00246 0.00262 2.09225 A53 0.81106 -0.00001 0.00000 -0.01548 -0.01495 0.79611 A54 0.91671 -0.00001 0.00000 -0.01822 -0.01762 0.89909 A55 1.73685 0.00002 0.00000 0.06541 0.06537 1.80222 A56 2.20967 -0.00001 0.00000 -0.07425 -0.07475 2.13492 A57 1.87472 0.00001 0.00000 -0.00222 -0.00269 1.87202 A58 2.28957 0.00001 0.00000 -0.00893 -0.01111 2.27846 A59 1.31816 -0.00001 0.00000 -0.04488 -0.04435 1.27381 A60 2.20956 -0.00001 0.00000 -0.00150 -0.00133 2.20823 D1 3.04209 -0.00001 0.00000 -0.01146 -0.01041 3.03167 D2 -0.11754 0.00000 0.00000 -0.00729 -0.00730 -0.12483 D3 -1.86057 -0.00002 0.00000 0.02776 0.02971 -1.83085 D4 -2.24879 -0.00003 0.00000 0.03324 0.03545 -2.21335 D5 2.77870 -0.00001 0.00000 0.00787 0.00902 2.78772 D6 0.07029 0.00000 0.00000 0.02415 0.02454 0.09483 D7 1.26078 -0.00001 0.00000 0.03249 0.03325 1.29403 D8 0.87256 -0.00001 0.00000 0.03797 0.03898 0.91154 D9 -0.38313 0.00001 0.00000 0.01260 0.01256 -0.37058 D10 -3.09154 0.00001 0.00000 0.02888 0.02808 -3.06346 D11 -3.04154 0.00000 0.00000 -0.00603 -0.00728 -3.04882 D12 1.75762 0.00002 0.00000 0.01321 0.01054 1.76815 D13 0.11783 0.00000 0.00000 -0.01089 -0.01131 0.10652 D14 -1.76991 0.00002 0.00000 0.13447 0.13126 -1.63865 D15 1.85993 0.00001 0.00000 0.03840 0.03812 1.89805 D16 2.24813 0.00001 0.00000 0.04256 0.04221 2.29035 D17 -0.07111 0.00000 0.00000 0.02647 0.02704 -0.04407 D18 -2.77922 0.00000 0.00000 0.02865 0.02814 -2.75109 D19 -1.26170 0.00001 0.00000 0.03310 0.03369 -1.22801 D20 -0.87350 0.00000 0.00000 0.03725 0.03779 -0.83571 D21 3.09044 -0.00001 0.00000 0.02116 0.02262 3.11306 D22 0.38233 0.00000 0.00000 0.02334 0.02371 0.40604 D23 -2.78023 0.00000 0.00000 -0.10242 -0.09946 -2.87970 D24 -2.40166 0.00001 0.00000 -0.15550 -0.15831 -2.55997 D25 -2.73752 0.00000 0.00000 -0.03077 -0.03063 -2.76815 D26 -0.77342 0.00001 0.00000 -0.10630 -0.10279 -0.87620 D27 -0.39484 0.00001 0.00000 -0.15938 -0.16164 -0.55648 D28 -0.73071 0.00000 0.00000 -0.03466 -0.03396 -0.76466 D29 2.77900 -0.00003 0.00000 0.06219 0.06024 2.83924 D30 -0.77087 -0.00002 0.00000 0.04964 0.04872 -0.72215 D31 1.03611 -0.00001 0.00000 0.06457 0.06413 1.10024 D32 0.93252 -0.00001 0.00000 0.03460 0.03356 0.96608 D33 -1.49442 -0.00002 0.00000 0.05684 0.05573 -1.43869 D34 1.23890 -0.00001 0.00000 0.04430 0.04421 1.28311 D35 3.04588 0.00000 0.00000 0.05922 0.05962 3.10550 D36 2.94228 0.00000 0.00000 0.02926 0.02905 2.97134 D37 -2.77864 0.00001 0.00000 0.05070 0.05108 -2.72756 D38 0.77101 0.00000 0.00000 0.05947 0.05970 0.83071 D39 -1.03592 -0.00002 0.00000 0.05218 0.05191 -0.98401 D40 -0.93163 0.00001 0.00000 0.01787 0.01754 -0.91409 D41 1.49475 0.00001 0.00000 0.04940 0.04978 1.54453 D42 -1.23878 0.00000 0.00000 0.05817 0.05839 -1.18039 D43 -3.04572 -0.00002 0.00000 0.05088 0.05061 -2.99511 D44 -2.94143 0.00001 0.00000 0.01657 0.01624 -2.92519 D45 -2.16625 0.00000 0.00000 -0.10350 -0.10520 -2.27145 D46 -1.63509 0.00000 0.00000 -0.10306 -0.10486 -1.73994 D47 2.28382 0.00000 0.00000 -0.04031 -0.04004 2.24378 D48 -1.35788 0.00000 0.00000 -0.04898 -0.05014 -1.40803 D49 0.61353 -0.00001 0.00000 0.03036 0.03097 0.64450 D50 1.14469 -0.00001 0.00000 0.03079 0.03132 1.17601 D51 -1.21958 0.00000 0.00000 0.09355 0.09613 -1.12345 D52 1.42190 -0.00001 0.00000 0.08488 0.08603 1.50793 D53 -0.00004 0.00000 0.00000 -0.01167 -0.01170 -0.01173 D54 -2.89414 0.00001 0.00000 -0.01907 -0.01771 -2.91185 D55 2.89407 -0.00001 0.00000 -0.01877 -0.01972 2.87435 D56 -0.00002 0.00000 0.00000 -0.02616 -0.02574 -0.02576 D57 -2.78117 -0.00001 0.00000 -0.00312 -0.00313 -2.78430 D58 -0.06445 0.00000 0.00000 -0.01130 -0.01096 -0.07541 D59 1.71539 0.00000 0.00000 -0.01700 -0.01689 1.69850 D60 1.30147 0.00000 0.00000 -0.00677 -0.00585 1.29563 D61 0.60968 0.00000 0.00000 0.00369 0.00468 0.61436 D62 -2.95678 0.00001 0.00000 -0.00448 -0.00315 -2.95994 D63 -1.17694 0.00001 0.00000 -0.01018 -0.00908 -1.18602 D64 -1.59086 0.00001 0.00000 0.00004 0.00196 -1.58890 D65 -0.60967 -0.00001 0.00000 -0.00379 -0.00430 -0.61397 D66 2.95700 -0.00002 0.00000 0.00726 0.00519 2.96220 D67 1.17758 -0.00002 0.00000 -0.00889 -0.01067 1.16691 D68 1.59134 -0.00001 0.00000 0.00233 -0.00013 1.59121 D69 2.78121 0.00000 0.00000 -0.01093 -0.01002 2.77119 D70 0.06470 -0.00001 0.00000 0.00011 -0.00053 0.06417 D71 -1.71473 0.00000 0.00000 -0.01603 -0.01639 -1.73112 D72 -1.30096 0.00000 0.00000 -0.00481 -0.00586 -1.30682 D73 0.84015 -0.00006 0.00000 0.07394 0.07334 0.91348 D74 -1.09966 -0.00007 0.00000 0.07772 0.07714 -1.02251 D75 2.94847 -0.00001 0.00000 0.07969 0.07865 3.02713 D76 1.00867 -0.00002 0.00000 0.08347 0.08246 1.09113 D77 -0.84176 0.00000 0.00000 0.06212 0.06363 -0.77813 D78 -0.41381 0.00000 0.00000 -0.01577 -0.01580 -0.42961 D79 1.09794 0.00002 0.00000 0.07406 0.07524 1.17318 D80 -2.95017 0.00002 0.00000 0.07168 0.07201 -2.87816 D81 -2.52223 0.00001 0.00000 -0.00622 -0.00741 -2.52964 D82 -1.01048 0.00003 0.00000 0.08361 0.08363 -0.92685 D83 0.00049 0.00000 0.00000 -0.03049 -0.03117 -0.03068 D84 -0.97120 0.00000 0.00000 -0.06980 -0.07035 -1.04155 D85 -1.79517 0.00000 0.00000 -0.07149 -0.07033 -1.86550 D86 -1.80364 -0.00001 0.00000 -0.11595 -0.11446 -1.91809 D87 2.67046 0.00000 0.00000 -0.03160 -0.03110 2.63936 D88 1.79663 -0.00001 0.00000 -0.05180 -0.05300 1.74364 D89 0.82494 -0.00002 0.00000 -0.09111 -0.09217 0.73277 D90 0.00097 -0.00001 0.00000 -0.09280 -0.09215 -0.09119 D91 -0.00750 -0.00002 0.00000 -0.13726 -0.13628 -0.14378 D92 -1.81659 -0.00001 0.00000 -0.05291 -0.05293 -1.86951 D93 1.80596 0.00001 0.00000 -0.09240 -0.09362 1.71234 D94 0.83426 0.00001 0.00000 -0.13171 -0.13280 0.70147 D95 0.01029 0.00001 0.00000 -0.13340 -0.13278 -0.12249 D96 0.00183 0.00000 0.00000 -0.17786 -0.17691 -0.17508 D97 -1.80726 0.00001 0.00000 -0.09351 -0.09356 -1.90081 D98 -2.66979 0.00000 0.00000 -0.01382 -0.01503 -2.68482 D99 2.64170 0.00000 0.00000 -0.05314 -0.05421 2.58749 D100 1.81773 0.00000 0.00000 -0.05483 -0.05419 1.76354 D101 1.80926 -0.00001 0.00000 -0.09929 -0.09831 1.71095 D102 0.00018 0.00000 0.00000 -0.01494 -0.01496 -0.01478 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.255212 0.001800 NO RMS Displacement 0.058845 0.001200 NO Predicted change in Energy= 6.006895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982689 -0.561167 2.775395 2 6 0 2.097895 1.684406 3.208265 3 8 0 1.624269 0.707690 2.328312 4 8 0 1.830730 2.838063 3.076999 5 8 0 1.595159 -1.558302 2.245961 6 6 0 4.788259 1.552741 2.027641 7 6 0 4.600269 0.046043 1.631076 8 1 0 3.990989 2.176464 1.650472 9 1 0 5.700120 1.919271 1.567606 10 1 0 3.669981 -0.108559 1.108454 11 1 0 5.386341 -0.232504 0.937857 12 6 0 5.567225 -0.548848 3.862653 13 1 0 5.931838 -1.307483 4.528340 14 6 0 5.671622 0.793350 4.231165 15 1 0 6.105444 1.044468 5.180060 16 6 0 4.743113 -0.890015 2.819863 17 1 0 4.521588 -1.924891 2.631772 18 6 0 4.973140 1.736644 3.523394 19 1 0 4.910756 2.743609 3.891639 20 6 0 2.881550 -0.362984 3.927457 21 1 0 3.023436 -1.155506 4.623159 22 6 0 2.932593 0.981502 4.205764 23 1 0 3.108382 1.425000 5.156654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289814 0.000000 3 O 1.392245 1.397360 0.000000 4 O 3.415965 1.191441 2.267520 0.000000 5 O 1.193632 3.419639 2.267675 4.480418 0.000000 6 C 3.591513 2.940963 3.288669 3.391192 4.463422 7 C 2.920598 3.381365 3.127377 4.190037 3.461602 8 H 3.576779 2.500529 2.866728 2.671968 4.476951 9 H 4.629322 3.965217 4.319625 4.253778 5.422581 10 H 2.414643 3.177323 2.517787 3.992567 2.774988 11 H 3.881934 4.432062 4.119528 5.162042 4.223971 12 C 3.745822 4.177547 4.413614 5.103902 4.405678 13 H 4.384699 5.039158 5.239866 6.009245 4.907031 14 C 4.190729 3.822542 4.473170 4.501711 5.107724 15 H 5.035632 4.511978 5.322294 5.090484 5.977125 16 C 2.780298 3.711560 3.538568 4.737790 3.268881 17 H 2.885546 4.385619 3.926452 5.488595 2.974428 18 C 3.844767 2.892933 3.701608 3.359632 4.888686 19 H 4.554242 3.082384 4.170126 3.187337 5.675198 20 C 1.474610 2.307197 2.298774 3.474795 2.431258 21 H 2.202413 3.305094 3.270395 4.445419 2.802372 22 C 2.308268 1.478445 2.304672 2.436192 3.475653 23 H 3.298853 2.210111 3.273628 2.820302 4.434192 6 7 8 9 10 6 C 0.000000 7 C 1.569313 0.000000 8 H 1.080244 2.215918 0.000000 9 H 1.085112 2.173174 1.730360 0.000000 10 H 2.203490 1.078180 2.370266 2.905922 0.000000 11 H 2.175415 1.084459 2.873666 2.263885 1.729265 12 C 2.896676 2.503764 3.847804 3.372909 3.373278 13 H 3.967638 3.463993 4.918019 4.385383 4.271889 14 C 2.492493 2.909764 3.376020 2.891896 3.817241 15 H 3.454137 3.982171 4.267356 3.738903 4.882512 16 C 2.568406 1.519810 3.366966 3.221195 2.165919 17 H 3.539775 2.211824 4.250365 4.159203 2.518887 18 C 1.518314 2.564767 2.160069 2.094508 3.306801 19 H 2.215324 3.533186 2.488062 2.589162 4.173788 20 C 3.303762 2.897354 3.586686 4.326884 2.938219 21 H 4.145589 3.589245 4.568922 5.094634 3.723878 22 C 2.917881 3.207062 3.012915 3.936813 3.365309 23 H 3.553734 4.069022 3.692831 4.454512 4.365216 11 12 13 14 15 11 H 0.000000 12 C 2.947410 0.000000 13 H 3.787442 1.073131 0.000000 14 C 3.461162 1.395777 2.137644 0.000000 15 H 4.488213 2.136328 2.446743 1.073156 0.000000 16 C 2.094757 1.372213 2.122791 2.384873 3.341961 17 H 2.545843 2.121772 2.442738 3.357003 4.221311 18 C 3.276168 2.385688 3.346002 1.370628 2.122678 19 H 4.219983 3.357390 4.226032 2.120780 2.444256 20 C 3.902398 2.692879 3.249215 3.035432 3.734090 21 H 4.474002 2.723465 2.913913 3.311281 3.827375 22 C 4.263087 3.066103 3.786685 2.745601 3.319669 23 H 5.072934 3.408287 3.979088 2.797447 3.021214 16 17 18 19 20 16 C 0.000000 17 H 1.074905 0.000000 18 C 2.728956 3.795487 0.000000 19 H 3.792101 4.851145 1.074000 0.000000 20 C 2.229337 2.609229 2.991062 3.710779 0.000000 21 H 2.505923 2.608071 3.657233 4.393198 1.064060 22 C 2.949793 3.667353 2.280285 2.667737 1.373937 23 H 3.673177 4.426505 2.498395 2.566621 2.181573 21 22 23 21 H 0.000000 22 C 2.179283 0.000000 23 H 2.636445 1.063852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498982 1.092208 -0.183445 2 6 0 -1.376823 -1.194008 -0.222698 3 8 0 -1.968639 -0.086321 0.389999 4 8 0 -1.697528 -2.310520 0.042028 5 8 0 -1.943651 2.162741 0.101136 6 6 0 1.065840 -0.873778 1.383574 7 6 0 0.856253 0.677613 1.493121 8 1 0 0.196151 -1.426849 1.707116 9 1 0 1.870819 -1.161105 2.052095 10 1 0 -0.146554 0.916290 1.809164 11 1 0 1.515744 1.064889 2.261977 12 6 0 2.219110 0.899360 -0.595487 13 1 0 2.718072 1.538820 -1.298151 14 6 0 2.346453 -0.485083 -0.719155 15 1 0 2.933091 -0.888126 -1.522322 16 6 0 1.234627 1.406920 0.214541 17 1 0 1.014627 2.458816 0.191430 18 6 0 1.506033 -1.299557 -0.005749 19 1 0 1.479322 -2.353073 -0.212789 20 6 0 -0.417383 0.707809 -1.109109 21 1 0 -0.131240 1.376000 -1.886197 22 6 0 -0.358513 -0.664119 -1.154396 23 1 0 -0.031178 -1.257054 -1.974799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021351 0.8994228 0.6852186 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9867428519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603259390 A.U. after 15 cycles Convg = 0.6544D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004241307 -0.004024821 -0.003740786 2 6 -0.000079160 -0.000034325 -0.000835407 3 8 -0.001410311 0.001273605 -0.002081251 4 8 0.000300377 -0.000413339 -0.000155388 5 8 0.001567999 0.003366551 0.001464652 6 6 0.000180712 -0.003123211 -0.000747441 7 6 0.000378095 0.004155175 0.000852015 8 1 -0.001030560 -0.001519088 0.000614646 9 1 0.000146308 -0.000541371 -0.000141889 10 1 -0.000181033 -0.000006513 0.000228687 11 1 0.000414810 0.001113920 0.000006135 12 6 0.000581584 0.000990593 0.000070395 13 1 0.000094197 -0.000084838 -0.000145097 14 6 0.000436563 0.000009053 0.000660972 15 1 0.000086148 0.000125918 0.000001394 16 6 -0.000527366 -0.000740332 0.000469357 17 1 -0.000332274 0.000631959 -0.000162639 18 6 -0.000791063 -0.001539083 -0.000291345 19 1 -0.000484708 -0.000096373 -0.000302980 20 6 0.002582594 -0.001461682 0.002741761 21 1 -0.000236181 0.000346227 -0.000195666 22 6 0.002677916 0.001703675 0.002098712 23 1 -0.000133342 -0.000131702 -0.000408837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241307 RMS 0.001451341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004394035 RMS 0.001167345 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 26 27 32 33 34 35 36 37 49 50 51 52 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04032 0.00072 0.00211 0.00370 0.00580 Eigenvalues --- 0.00836 0.01029 0.01179 0.01354 0.01542 Eigenvalues --- 0.01588 0.01679 0.02070 0.02311 0.02454 Eigenvalues --- 0.02759 0.03410 0.03550 0.03574 0.04355 Eigenvalues --- 0.04676 0.05084 0.05410 0.06275 0.06397 Eigenvalues --- 0.07172 0.07482 0.08441 0.08744 0.09629 Eigenvalues --- 0.13074 0.14280 0.14312 0.14479 0.17090 Eigenvalues --- 0.18296 0.19753 0.20747 0.21077 0.22568 Eigenvalues --- 0.23754 0.24981 0.26324 0.29218 0.30543 Eigenvalues --- 0.30779 0.31582 0.32761 0.33573 0.39710 Eigenvalues --- 0.40156 0.40244 0.40441 0.40862 0.43023 Eigenvalues --- 0.44313 0.49352 0.52218 0.57904 0.76785 Eigenvalues --- 0.83833 0.92036 1.69177 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43645 -0.39731 -0.28171 -0.26286 -0.22003 R27 D57 D38 D98 D9 1 -0.21201 0.13156 0.12610 0.12507 -0.12121 RFO step: Lambda0=3.543627766D-05 Lambda=-6.28109522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03265962 RMS(Int)= 0.00102159 Iteration 2 RMS(Cart)= 0.00079840 RMS(Int)= 0.00038687 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00038687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63096 -0.00049 0.00000 0.00540 0.00529 2.63625 R2 2.25564 -0.00397 0.00000 -0.00498 -0.00498 2.25066 R3 2.78661 0.00439 0.00000 0.01524 0.01511 2.80172 R4 2.64063 -0.00034 0.00000 -0.00238 -0.00234 2.63829 R5 2.25150 -0.00113 0.00000 -0.00144 -0.00121 2.25029 R6 4.72531 -0.00117 0.00000 -0.10923 -0.10925 4.61607 R7 2.79386 0.00213 0.00000 0.00648 0.00676 2.80062 R8 5.04929 0.00109 0.00000 -0.02039 -0.01979 5.02950 R9 2.04137 0.00127 0.00000 -0.00298 -0.00249 2.03887 R10 2.05056 0.00000 0.00000 -0.00036 -0.00036 2.05021 R11 2.86920 0.00167 0.00000 -0.00131 -0.00095 2.86825 R12 2.03746 0.00005 0.00000 0.00109 0.00109 2.03855 R13 2.04933 0.00001 0.00000 0.00038 0.00038 2.04971 R14 2.87202 0.00233 0.00000 -0.00073 -0.00073 2.87129 R15 5.69358 -0.00148 0.00000 -0.07397 -0.07529 5.61829 R16 2.02792 0.00000 0.00000 0.00006 0.00006 2.02799 R17 2.63764 -0.00296 0.00000 0.00247 0.00271 2.64035 R18 2.59311 -0.00092 0.00000 -0.00286 -0.00292 2.59019 R19 2.02797 0.00007 0.00000 -0.00006 -0.00006 2.02791 R20 2.59011 -0.00086 0.00000 -0.00229 -0.00199 2.58812 R21 2.03128 0.00108 0.00000 -0.00246 -0.00220 2.02908 R22 4.21284 -0.00042 0.00000 0.04447 0.04420 4.25704 R23 4.73551 0.00049 0.00000 0.01120 0.01139 4.74690 R24 4.93073 -0.00147 0.00000 0.03783 0.03784 4.96857 R25 2.02957 0.00040 0.00000 -0.00037 -0.00030 2.02927 R26 4.30911 -0.00015 0.00000 -0.02072 -0.02100 4.28812 R27 4.72128 -0.00012 0.00000 0.00557 0.00549 4.72677 R28 5.04129 -0.00089 0.00000 -0.03627 -0.03605 5.00525 R29 2.01078 -0.00032 0.00000 -0.00138 -0.00124 2.00954 R30 2.59637 -0.00051 0.00000 -0.00025 -0.00047 2.59590 R31 2.01039 -0.00037 0.00000 -0.00156 -0.00122 2.00917 A1 2.13569 -0.00046 0.00000 -0.00137 -0.00129 2.13440 A2 1.86014 0.00071 0.00000 0.00118 0.00099 1.86113 A3 2.28724 -0.00026 0.00000 0.00014 0.00023 2.28746 A4 2.13108 -0.00144 0.00000 -0.00014 0.00000 2.13107 A5 1.57264 -0.00141 0.00000 -0.05953 -0.05949 1.51315 A6 1.85867 0.00203 0.00000 0.00435 0.00414 1.86281 A7 2.29333 -0.00059 0.00000 -0.00425 -0.00419 2.28914 A8 1.92575 -0.00117 0.00000 -0.00223 -0.00205 1.92370 A9 1.85163 -0.00023 0.00000 0.00264 0.00287 1.85450 A10 1.94325 -0.00072 0.00000 0.00017 -0.00076 1.94248 A11 1.84878 0.00031 0.00000 0.00112 0.00169 1.85046 A12 1.85328 0.00000 0.00000 0.00149 0.00149 1.85478 A13 1.95188 -0.00040 0.00000 -0.00603 -0.00603 1.94585 A14 1.84801 0.00136 0.00000 0.00195 0.00195 1.84996 A15 1.80043 0.00095 0.00000 0.04045 0.03981 1.84024 A16 2.15707 0.00042 0.00000 0.01724 0.01478 2.17185 A17 0.87811 0.00017 0.00000 0.00964 0.00989 0.88801 A18 1.30170 0.00032 0.00000 0.02419 0.02449 1.32619 A19 2.08359 0.00155 0.00000 0.00049 0.00036 2.08395 A20 2.09404 0.00083 0.00000 0.00081 0.00080 2.09484 A21 2.07675 -0.00221 0.00000 0.00002 0.00009 2.07684 A22 2.08140 0.00136 0.00000 0.00266 0.00235 2.08375 A23 2.07985 -0.00220 0.00000 -0.00383 -0.00338 2.07647 A24 2.09619 0.00105 0.00000 0.00094 0.00072 2.09691 A25 2.09178 -0.00240 0.00000 -0.00287 -0.00296 2.08882 A26 2.02275 0.00231 0.00000 0.00005 0.00023 2.02298 A27 1.73608 -0.00148 0.00000 -0.01007 -0.01000 1.72608 A28 2.16957 -0.00136 0.00000 -0.01369 -0.01402 2.15556 A29 2.08991 0.00006 0.00000 0.00526 0.00517 2.09508 A30 1.63601 0.00239 0.00000 0.00500 0.00482 1.64083 A31 1.46220 0.00170 0.00000 0.02070 0.02086 1.48306 A32 1.45302 -0.00021 0.00000 -0.01168 -0.01168 1.44134 A33 2.07991 -0.00045 0.00000 0.00521 0.00580 2.08571 A34 2.03115 0.00081 0.00000 -0.00580 -0.00575 2.02540 A35 1.71704 -0.00069 0.00000 -0.00073 -0.00104 1.71600 A36 2.13888 -0.00059 0.00000 0.00258 0.00200 2.14088 A37 2.09187 -0.00060 0.00000 0.00378 0.00328 2.09515 A38 1.64445 0.00177 0.00000 0.00334 0.00291 1.64737 A39 1.52773 0.00118 0.00000 -0.01180 -0.01202 1.51571 A40 1.41968 -0.00024 0.00000 0.00320 0.00341 1.42309 A41 1.65999 0.00113 0.00000 0.01173 0.01167 1.67166 A42 1.48542 0.00023 0.00000 0.02577 0.02580 1.51122 A43 2.08517 -0.00008 0.00000 0.00282 0.00261 2.08777 A44 1.88853 -0.00044 0.00000 -0.00292 -0.00274 1.88579 A45 1.87649 -0.00222 0.00000 -0.00291 -0.00332 1.87317 A46 1.36434 0.00090 0.00000 -0.02415 -0.02401 1.34033 A47 2.29563 -0.00186 0.00000 -0.00572 -0.00640 2.28923 A48 2.20365 0.00080 0.00000 0.00484 0.00491 2.20856 A49 1.71719 0.00044 0.00000 -0.01897 -0.01939 1.69780 A50 1.59596 0.00016 0.00000 -0.03412 -0.03424 1.56172 A51 1.88347 -0.00106 0.00000 0.00045 0.00034 1.88381 A52 2.09225 0.00025 0.00000 -0.00226 -0.00203 2.09023 A53 0.79611 0.00057 0.00000 0.01095 0.01106 0.80716 A54 0.89909 0.00066 0.00000 0.01139 0.01150 0.91060 A55 1.80222 -0.00218 0.00000 -0.03414 -0.03409 1.76814 A56 2.13492 0.00101 0.00000 0.04062 0.04039 2.17530 A57 1.87202 -0.00100 0.00000 0.00264 0.00261 1.87464 A58 2.27846 -0.00071 0.00000 0.00869 0.00811 2.28657 A59 1.27381 0.00019 0.00000 0.02237 0.02246 1.29627 A60 2.20823 0.00107 0.00000 0.00168 0.00170 2.20992 D1 3.03167 0.00139 0.00000 0.01070 0.01097 3.04264 D2 -0.12483 0.00053 0.00000 0.00709 0.00704 -0.11779 D3 -1.83085 0.00196 0.00000 -0.01578 -0.01521 -1.84606 D4 -2.21335 0.00189 0.00000 -0.01784 -0.01722 -2.23057 D5 2.78772 0.00066 0.00000 -0.00453 -0.00419 2.78353 D6 0.09483 -0.00010 0.00000 -0.01504 -0.01491 0.07993 D7 1.29403 0.00100 0.00000 -0.01985 -0.01963 1.27440 D8 0.91154 0.00092 0.00000 -0.02190 -0.02164 0.88990 D9 -0.37058 -0.00030 0.00000 -0.00860 -0.00861 -0.37919 D10 -3.06346 -0.00106 0.00000 -0.01911 -0.01933 -3.08279 D11 -3.04882 -0.00105 0.00000 -0.00015 -0.00049 -3.04931 D12 1.76815 -0.00168 0.00000 -0.00656 -0.00747 1.76068 D13 0.10652 -0.00057 0.00000 0.00305 0.00298 0.10951 D14 -1.63865 -0.00221 0.00000 -0.07298 -0.07377 -1.71243 D15 1.89805 -0.00072 0.00000 -0.01730 -0.01736 1.88069 D16 2.29035 -0.00059 0.00000 -0.01896 -0.01907 2.27128 D17 -0.04407 0.00048 0.00000 -0.01264 -0.01253 -0.05660 D18 -2.75109 -0.00031 0.00000 -0.01293 -0.01309 -2.76418 D19 -1.22801 -0.00018 0.00000 -0.01375 -0.01351 -1.24152 D20 -0.83571 -0.00005 0.00000 -0.01541 -0.01521 -0.85093 D21 3.11306 0.00103 0.00000 -0.00909 -0.00868 3.10438 D22 0.40604 0.00023 0.00000 -0.00937 -0.00924 0.39679 D23 -2.87970 -0.00007 0.00000 0.05290 0.05368 -2.82601 D24 -2.55997 0.00021 0.00000 0.09388 0.09372 -2.46626 D25 -2.76815 -0.00012 0.00000 0.01704 0.01691 -2.75124 D26 -0.87620 -0.00018 0.00000 0.05580 0.05691 -0.81929 D27 -0.55648 0.00009 0.00000 0.09678 0.09695 -0.45953 D28 -0.76466 -0.00024 0.00000 0.01994 0.02014 -0.74452 D29 2.83924 0.00156 0.00000 -0.03931 -0.03971 2.79953 D30 -0.72215 0.00081 0.00000 -0.03058 -0.03065 -0.75280 D31 1.10024 0.00001 0.00000 -0.04405 -0.04392 1.05632 D32 0.96608 0.00073 0.00000 -0.02894 -0.02905 0.93702 D33 -1.43869 0.00110 0.00000 -0.03547 -0.03574 -1.47443 D34 1.28311 0.00036 0.00000 -0.02674 -0.02669 1.25642 D35 3.10550 -0.00044 0.00000 -0.04021 -0.03996 3.06554 D36 2.97134 0.00027 0.00000 -0.02510 -0.02509 2.94625 D37 -2.72756 -0.00007 0.00000 -0.03036 -0.03027 -2.75783 D38 0.83071 -0.00003 0.00000 -0.03779 -0.03770 0.79301 D39 -0.98401 0.00121 0.00000 -0.03137 -0.03144 -1.01545 D40 -0.91409 -0.00071 0.00000 -0.01359 -0.01370 -0.92779 D41 1.54453 -0.00066 0.00000 -0.03022 -0.03013 1.51440 D42 -1.18039 -0.00062 0.00000 -0.03765 -0.03756 -1.21795 D43 -2.99511 0.00062 0.00000 -0.03123 -0.03130 -3.02641 D44 -2.92519 -0.00129 0.00000 -0.01345 -0.01356 -2.93875 D45 -2.27145 0.00070 0.00000 0.05857 0.05780 -2.21365 D46 -1.73994 0.00065 0.00000 0.05824 0.05744 -1.68250 D47 2.24378 -0.00001 0.00000 0.02191 0.02188 2.26566 D48 -1.40803 0.00001 0.00000 0.03220 0.03180 -1.37623 D49 0.64450 0.00044 0.00000 -0.02046 -0.02007 0.62443 D50 1.17601 0.00039 0.00000 -0.02079 -0.02043 1.15557 D51 -1.12345 -0.00027 0.00000 -0.05712 -0.05600 -1.17944 D52 1.50793 -0.00025 0.00000 -0.04683 -0.04608 1.46185 D53 -0.01173 -0.00027 0.00000 0.00694 0.00693 -0.00480 D54 -2.91185 -0.00140 0.00000 0.00788 0.00826 -2.90359 D55 2.87435 0.00062 0.00000 0.01284 0.01257 2.88692 D56 -0.02576 -0.00051 0.00000 0.01377 0.01390 -0.01187 D57 -2.78430 -0.00103 0.00000 0.00175 0.00175 -2.78255 D58 -0.07541 -0.00057 0.00000 0.00813 0.00821 -0.06721 D59 1.69850 -0.00026 0.00000 0.01109 0.01113 1.70964 D60 1.29563 0.00020 0.00000 0.00576 0.00603 1.30165 D61 0.61436 -0.00203 0.00000 -0.00413 -0.00385 0.61051 D62 -2.95994 -0.00157 0.00000 0.00225 0.00260 -2.95733 D63 -1.18602 -0.00126 0.00000 0.00521 0.00553 -1.18049 D64 -1.58890 -0.00080 0.00000 -0.00012 0.00042 -1.58848 D65 -0.61397 0.00117 0.00000 0.00558 0.00550 -0.60846 D66 2.96220 0.00160 0.00000 -0.00116 -0.00177 2.96043 D67 1.16691 0.00131 0.00000 0.00770 0.00715 1.17406 D68 1.59121 0.00108 0.00000 0.00273 0.00200 1.59321 D69 2.77119 -0.00001 0.00000 0.00629 0.00662 2.77781 D70 0.06417 0.00042 0.00000 -0.00045 -0.00065 0.06352 D71 -1.73112 0.00013 0.00000 0.00841 0.00827 -1.72285 D72 -1.30682 -0.00010 0.00000 0.00344 0.00311 -1.30371 D73 0.91348 0.00349 0.00000 -0.03844 -0.03860 0.87488 D74 -1.02251 0.00403 0.00000 -0.03905 -0.03927 -1.06178 D75 3.02713 0.00132 0.00000 -0.04200 -0.04229 2.98483 D76 1.09113 0.00185 0.00000 -0.04261 -0.04296 1.04817 D77 -0.77813 -0.00101 0.00000 -0.03206 -0.03134 -0.80947 D78 -0.42961 -0.00028 0.00000 0.00992 0.00990 -0.41972 D79 1.17318 -0.00227 0.00000 -0.03829 -0.03783 1.13535 D80 -2.87816 -0.00081 0.00000 -0.03799 -0.03773 -2.91589 D81 -2.52964 -0.00008 0.00000 0.00400 0.00351 -2.52613 D82 -0.92685 -0.00206 0.00000 -0.04422 -0.04422 -0.97107 D83 -0.03068 -0.00020 0.00000 0.01677 0.01657 -0.01411 D84 -1.04155 0.00028 0.00000 0.04143 0.04117 -1.00038 D85 -1.86550 0.00016 0.00000 0.03687 0.03719 -1.82831 D86 -1.91809 0.00107 0.00000 0.06057 0.06103 -1.85706 D87 2.63936 0.00035 0.00000 0.01579 0.01595 2.65531 D88 1.74364 0.00001 0.00000 0.02763 0.02726 1.77089 D89 0.73277 0.00048 0.00000 0.05229 0.05186 0.78463 D90 -0.09119 0.00036 0.00000 0.04773 0.04788 -0.04330 D91 -0.14378 0.00128 0.00000 0.07143 0.07172 -0.07206 D92 -1.86951 0.00055 0.00000 0.02665 0.02664 -1.84287 D93 1.71234 -0.00119 0.00000 0.04783 0.04745 1.75979 D94 0.70147 -0.00072 0.00000 0.07249 0.07206 0.77352 D95 -0.12249 -0.00084 0.00000 0.06793 0.06808 -0.05441 D96 -0.17508 0.00008 0.00000 0.09163 0.09191 -0.08316 D97 -1.90081 -0.00065 0.00000 0.04685 0.04683 -1.85398 D98 -2.68482 -0.00069 0.00000 0.00624 0.00588 -2.67894 D99 2.58749 -0.00022 0.00000 0.03089 0.03048 2.61798 D100 1.76354 -0.00034 0.00000 0.02634 0.02651 1.79005 D101 1.71095 0.00058 0.00000 0.05003 0.05034 1.76129 D102 -0.01478 -0.00015 0.00000 0.00525 0.00526 -0.00952 Item Value Threshold Converged? Maximum Force 0.004394 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.133790 0.001800 NO RMS Displacement 0.032754 0.001200 NO Predicted change in Energy=-3.466741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974810 -0.520602 2.746109 2 6 0 2.107924 1.710784 3.240892 3 8 0 1.628031 0.765705 2.332217 4 8 0 1.852853 2.869775 3.142462 5 8 0 1.589365 -1.496111 2.181941 6 6 0 4.755499 1.523984 2.020432 7 6 0 4.623424 0.020615 1.634422 8 1 0 3.923474 2.105666 1.655107 9 1 0 5.641298 1.926019 1.540030 10 1 0 3.710258 -0.171400 1.093155 11 1 0 5.434949 -0.234203 0.961378 12 6 0 5.579910 -0.544798 3.873910 13 1 0 5.950044 -1.292525 4.548882 14 6 0 5.672638 0.803976 4.226635 15 1 0 6.108680 1.072957 5.169565 16 6 0 4.766027 -0.904443 2.831326 17 1 0 4.548148 -1.940466 2.652140 18 6 0 4.958247 1.727540 3.510804 19 1 0 4.882074 2.739038 3.863232 20 6 0 2.868727 -0.362727 3.918334 21 1 0 2.997090 -1.173463 4.594391 22 6 0 2.939306 0.974978 4.222619 23 1 0 3.124615 1.398693 5.179979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289456 0.000000 3 O 1.395044 1.396123 0.000000 4 O 3.415645 1.190803 2.265867 0.000000 5 O 1.190995 3.416789 2.267132 4.478056 0.000000 6 C 3.526921 2.921313 3.233149 3.390495 4.378523 7 C 2.922999 3.430038 3.164563 4.250643 3.435950 8 H 3.447442 2.442717 2.742814 2.661496 4.324166 9 H 4.569871 3.927339 4.252082 4.220282 5.342395 10 H 2.421978 3.274579 2.597905 4.110762 2.727361 11 H 3.903825 4.477527 4.167929 5.217587 4.227375 12 C 3.777468 4.188442 4.439772 5.107375 4.437590 13 H 4.432645 5.049019 5.275387 6.007473 4.965821 14 C 4.197666 3.808041 4.466444 4.475904 5.113149 15 H 5.049896 4.486943 5.312359 5.044776 5.995850 16 C 2.818774 3.751355 3.589640 4.777877 3.295899 17 H 2.940564 4.430908 3.994095 5.535653 3.028686 18 C 3.813108 2.863124 3.661220 3.329242 4.848419 19 H 4.508370 3.023331 4.102054 3.116534 5.621847 20 C 1.482607 2.310237 2.308343 3.476068 2.436469 21 H 2.210753 3.307787 3.279043 4.445802 2.811708 22 C 2.312379 1.482023 2.310163 2.436673 3.477497 23 H 3.305975 2.211588 3.278748 2.816547 4.441296 6 7 8 9 10 6 C 0.000000 7 C 1.557744 0.000000 8 H 1.078926 2.199499 0.000000 9 H 1.084924 2.162300 1.731022 0.000000 10 H 2.196976 1.078755 2.355055 2.885790 0.000000 11 H 2.162052 1.084662 2.870679 2.245880 1.730858 12 C 2.897395 2.499973 3.832991 3.399368 3.371591 13 H 3.968970 3.460973 4.901899 4.416734 4.267975 14 C 2.495373 2.904148 3.371457 2.911668 3.823741 15 H 3.457103 3.976261 4.265328 3.757617 4.890601 16 C 2.560257 1.519424 3.339781 3.231882 2.161768 17 H 3.527671 2.210714 4.213724 4.169109 2.502417 18 C 1.517811 2.558615 2.158088 2.095210 3.317903 19 H 2.210948 3.524815 2.489155 2.575789 4.185348 20 C 3.274388 2.905541 3.511075 4.310666 2.954051 21 H 4.122316 3.582206 4.500029 5.091930 3.710983 22 C 2.906818 3.232001 2.973072 3.924478 3.420833 23 H 3.557839 4.088583 3.682758 4.456568 4.417047 11 12 13 14 15 11 H 0.000000 12 C 2.932631 0.000000 13 H 3.775652 1.073164 0.000000 14 C 3.434562 1.397213 2.139185 0.000000 15 H 4.457737 2.139030 2.450698 1.073126 0.000000 16 C 2.096040 1.370668 2.121910 2.384853 3.343679 17 H 2.560552 2.122532 2.445970 3.357897 4.225329 18 C 3.251961 2.383659 3.343958 1.369576 2.122136 19 H 4.191251 3.357181 4.226603 2.121678 2.446813 20 C 3.917346 2.717653 3.279730 3.052567 3.758200 21 H 4.474834 2.754137 2.955703 3.347247 3.880621 22 C 4.280893 3.066612 3.783195 2.738679 3.309266 23 H 5.079428 3.392852 3.952719 2.784775 3.001809 16 17 18 19 20 16 C 0.000000 17 H 1.073743 0.000000 18 C 2.725063 3.789426 0.000000 19 H 3.788568 4.845205 1.073842 0.000000 20 C 2.252729 2.629252 2.983520 3.698317 0.000000 21 H 2.511952 2.601233 3.665531 4.404024 1.063402 22 C 2.967293 3.681657 2.269175 2.648663 1.373691 23 H 3.676253 4.423393 2.501298 2.572744 2.181703 21 22 23 21 H 0.000000 22 C 2.181136 0.000000 23 H 2.641054 1.063209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471165 1.120646 -0.196215 2 6 0 -1.409485 -1.167916 -0.213344 3 8 0 -1.972883 -0.041779 0.389614 4 8 0 -1.757577 -2.273268 0.060591 5 8 0 -1.879936 2.203043 0.086262 6 6 0 0.992873 -0.823341 1.412699 7 6 0 0.900542 0.730710 1.467179 8 1 0 0.071774 -1.290277 1.725152 9 1 0 1.751892 -1.147805 2.116739 10 1 0 -0.077076 1.059348 1.783365 11 1 0 1.598783 1.090691 2.215086 12 6 0 2.267724 0.794697 -0.624850 13 1 0 2.800271 1.376089 -1.352901 14 6 0 2.326360 -0.600005 -0.684638 15 1 0 2.899546 -1.070232 -1.460489 16 6 0 1.312360 1.386478 0.159883 17 1 0 1.139156 2.443882 0.090458 18 6 0 1.436325 -1.333696 0.053789 19 1 0 1.352391 -2.392780 -0.102523 20 6 0 -0.400694 0.697132 -1.130479 21 1 0 -0.101103 1.347941 -1.916301 22 6 0 -0.371448 -0.676112 -1.149828 23 1 0 -0.052822 -1.292380 -1.955497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030017 0.8989173 0.6853864 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0021298425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603559007 A.U. after 14 cycles Convg = 0.5413D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367729 0.000356044 0.000316138 2 6 0.000396116 -0.000840213 0.000072462 3 8 0.000213528 -0.000236800 0.000030441 4 8 -0.000091076 0.000772585 0.000093103 5 8 -0.000080868 -0.000143933 -0.000043415 6 6 0.000162513 0.000369451 -0.000164396 7 6 -0.000119339 -0.000449479 -0.000025244 8 1 -0.000325907 0.000061067 0.000037772 9 1 -0.000009130 0.000117564 0.000080862 10 1 0.000033187 0.000006323 -0.000068999 11 1 -0.000038526 -0.000106702 -0.000008549 12 6 -0.000097532 -0.000217290 0.000030636 13 1 -0.000018612 0.000001390 0.000011310 14 6 0.000155890 0.000124602 0.000027667 15 1 -0.000023897 -0.000007685 0.000014637 16 6 0.000161828 0.000067758 0.000112114 17 1 -0.000072051 -0.000216151 -0.000001833 18 6 -0.000230143 0.000062841 0.000043385 19 1 -0.000092639 0.000038327 0.000048583 20 6 -0.000392221 0.000460657 -0.000475955 21 1 0.000043143 0.000005372 -0.000033968 22 6 -0.000009243 -0.000263627 -0.000139548 23 1 0.000067248 0.000037898 0.000042798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840213 RMS 0.000224953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000747315 RMS 0.000143019 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 24 25 26 27 28 29 31 32 33 34 35 37 38 40 41 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04015 0.00054 0.00324 0.00422 0.00650 Eigenvalues --- 0.00927 0.01047 0.01142 0.01348 0.01537 Eigenvalues --- 0.01590 0.01678 0.02095 0.02311 0.02463 Eigenvalues --- 0.02772 0.03421 0.03558 0.03592 0.04354 Eigenvalues --- 0.04671 0.05083 0.05429 0.06290 0.06416 Eigenvalues --- 0.07160 0.07457 0.08460 0.08731 0.09655 Eigenvalues --- 0.13096 0.14270 0.14335 0.14458 0.17133 Eigenvalues --- 0.18349 0.19805 0.20756 0.21082 0.22573 Eigenvalues --- 0.23808 0.25026 0.26340 0.29221 0.30622 Eigenvalues --- 0.30796 0.31617 0.32805 0.33676 0.39713 Eigenvalues --- 0.40157 0.40244 0.40444 0.40864 0.43049 Eigenvalues --- 0.44324 0.49487 0.52255 0.57940 0.77203 Eigenvalues --- 0.84147 0.92622 1.70303 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 -0.43473 -0.39964 -0.28185 -0.26006 -0.20877 R23 D98 D99 D9 D57 1 -0.19791 0.13113 0.12660 -0.12493 0.12196 RFO step: Lambda0=2.985056466D-08 Lambda=-8.16689931D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857365 RMS(Int)= 0.00067514 Iteration 2 RMS(Cart)= 0.00051750 RMS(Int)= 0.00028540 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63625 -0.00008 0.00000 -0.00018 -0.00011 2.63614 R2 2.25066 0.00016 0.00000 0.00156 0.00156 2.25221 R3 2.80172 -0.00047 0.00000 -0.00801 -0.00802 2.79370 R4 2.63829 0.00007 0.00000 -0.00194 -0.00191 2.63638 R5 2.25029 0.00075 0.00000 0.00145 0.00186 2.25215 R6 4.61607 -0.00006 0.00000 -0.04845 -0.04828 4.56779 R7 2.80062 -0.00036 0.00000 -0.00408 -0.00390 2.79672 R8 5.02950 -0.00016 0.00000 0.03379 0.03413 5.06363 R9 2.03887 -0.00005 0.00000 -0.00005 0.00025 2.03913 R10 2.05021 0.00000 0.00000 -0.00033 -0.00033 2.04988 R11 2.86825 -0.00006 0.00000 0.00214 0.00244 2.87069 R12 2.03855 0.00001 0.00000 0.00027 0.00027 2.03882 R13 2.04971 0.00000 0.00000 0.00027 0.00027 2.04999 R14 2.87129 -0.00024 0.00000 -0.00113 -0.00113 2.87017 R15 5.61829 0.00016 0.00000 -0.02375 -0.02470 5.59360 R16 2.02799 0.00000 0.00000 -0.00004 -0.00004 2.02795 R17 2.64035 0.00046 0.00000 0.00044 0.00069 2.64104 R18 2.59019 0.00014 0.00000 -0.00113 -0.00106 2.58912 R19 2.02791 0.00000 0.00000 0.00007 0.00007 2.02798 R20 2.58812 0.00023 0.00000 0.00147 0.00165 2.58978 R21 2.02908 0.00002 0.00000 0.00097 0.00126 2.03034 R22 4.25704 0.00002 0.00000 0.01424 0.01398 4.27102 R23 4.74690 -0.00015 0.00000 -0.01185 -0.01178 4.73512 R24 4.96857 0.00017 0.00000 0.01594 0.01595 4.98452 R25 2.02927 0.00000 0.00000 0.00015 0.00032 2.02959 R26 4.28812 -0.00007 0.00000 -0.02207 -0.02246 4.26566 R27 4.72677 -0.00005 0.00000 0.00909 0.00911 4.73588 R28 5.00525 0.00002 0.00000 -0.02970 -0.02974 4.97550 R29 2.00954 0.00003 0.00000 0.00038 0.00055 2.01009 R30 2.59590 -0.00014 0.00000 -0.00068 -0.00098 2.59491 R31 2.00917 0.00008 0.00000 0.00036 0.00057 2.00974 A1 2.13440 0.00003 0.00000 -0.00149 -0.00145 2.13295 A2 1.86113 -0.00002 0.00000 0.00026 0.00018 1.86131 A3 2.28746 -0.00001 0.00000 0.00128 0.00132 2.28878 A4 2.13107 0.00016 0.00000 0.00284 0.00319 2.13426 A5 1.51315 0.00014 0.00000 -0.05956 -0.05962 1.45353 A6 1.86281 -0.00010 0.00000 -0.00218 -0.00242 1.86039 A7 2.28914 -0.00006 0.00000 -0.00071 -0.00082 2.28832 A8 1.92370 -0.00003 0.00000 0.00020 0.00029 1.92399 A9 1.85450 0.00004 0.00000 -0.00064 -0.00022 1.85428 A10 1.94248 0.00002 0.00000 0.00072 0.00024 1.94272 A11 1.85046 -0.00002 0.00000 0.00001 0.00001 1.85047 A12 1.85478 -0.00003 0.00000 -0.00095 -0.00095 1.85383 A13 1.94585 0.00010 0.00000 -0.00059 -0.00059 1.94527 A14 1.84996 -0.00013 0.00000 -0.00065 -0.00065 1.84930 A15 1.84024 -0.00013 0.00000 0.01421 0.01357 1.85381 A16 2.17185 0.00001 0.00000 -0.00952 -0.01080 2.16106 A17 0.88801 0.00005 0.00000 -0.00032 -0.00021 0.88779 A18 1.32619 -0.00002 0.00000 0.00836 0.00861 1.33480 A19 2.08395 -0.00015 0.00000 -0.00084 -0.00094 2.08301 A20 2.09484 -0.00008 0.00000 0.00121 0.00121 2.09605 A21 2.07684 0.00021 0.00000 0.00022 0.00026 2.07710 A22 2.08375 -0.00013 0.00000 -0.00093 -0.00109 2.08266 A23 2.07647 0.00020 0.00000 0.00098 0.00113 2.07760 A24 2.09691 -0.00010 0.00000 -0.00145 -0.00153 2.09538 A25 2.08882 0.00025 0.00000 -0.00109 -0.00112 2.08770 A26 2.02298 -0.00029 0.00000 0.00125 0.00130 2.02428 A27 1.72608 0.00012 0.00000 -0.00672 -0.00662 1.71946 A28 2.15556 0.00011 0.00000 -0.00854 -0.00881 2.14675 A29 2.09508 0.00006 0.00000 0.00030 0.00032 2.09540 A30 1.64083 -0.00024 0.00000 0.00403 0.00379 1.64461 A31 1.48306 -0.00018 0.00000 0.01845 0.01850 1.50156 A32 1.44134 0.00004 0.00000 -0.01192 -0.01184 1.42949 A33 2.08571 0.00010 0.00000 0.00124 0.00150 2.08721 A34 2.02540 -0.00011 0.00000 -0.00065 -0.00055 2.02485 A35 1.71600 0.00009 0.00000 0.00555 0.00546 1.72146 A36 2.14088 0.00010 0.00000 0.00890 0.00846 2.14934 A37 2.09515 0.00003 0.00000 0.00065 0.00039 2.09554 A38 1.64737 -0.00019 0.00000 -0.00286 -0.00315 1.64421 A39 1.51571 -0.00016 0.00000 -0.01731 -0.01735 1.49836 A40 1.42309 0.00002 0.00000 0.00664 0.00673 1.42982 A41 1.67166 -0.00012 0.00000 0.01052 0.01052 1.68218 A42 1.51122 -0.00007 0.00000 0.02445 0.02455 1.53577 A43 2.08777 0.00002 0.00000 0.00182 0.00174 2.08951 A44 1.88579 0.00007 0.00000 0.00007 0.00006 1.88585 A45 1.87317 0.00027 0.00000 0.00231 0.00191 1.87508 A46 1.34033 -0.00011 0.00000 -0.02447 -0.02430 1.31603 A47 2.28923 0.00025 0.00000 0.00147 0.00067 2.28990 A48 2.20856 -0.00011 0.00000 -0.00026 -0.00011 2.20845 A49 1.69780 -0.00007 0.00000 -0.02028 -0.02066 1.67714 A50 1.56172 -0.00003 0.00000 -0.03288 -0.03314 1.52858 A51 1.88381 0.00006 0.00000 0.00117 0.00129 1.88510 A52 2.09023 0.00005 0.00000 0.00019 0.00015 2.09038 A53 0.80716 -0.00004 0.00000 0.00479 0.00494 0.81210 A54 0.91060 -0.00006 0.00000 0.00720 0.00738 0.91797 A55 1.76814 0.00027 0.00000 -0.03290 -0.03289 1.73525 A56 2.17530 -0.00009 0.00000 0.03854 0.03840 2.21370 A57 1.87464 0.00016 0.00000 0.00092 0.00070 1.87534 A58 2.28657 0.00015 0.00000 0.00504 0.00444 2.29101 A59 1.29627 -0.00002 0.00000 0.02435 0.02451 1.32078 A60 2.20992 -0.00015 0.00000 -0.00120 -0.00114 2.20878 D1 3.04264 -0.00017 0.00000 -0.00386 -0.00355 3.03909 D2 -0.11779 -0.00008 0.00000 -0.00131 -0.00126 -0.11905 D3 -1.84606 -0.00023 0.00000 -0.01472 -0.01424 -1.86030 D4 -2.23057 -0.00023 0.00000 -0.01921 -0.01863 -2.24919 D5 2.78353 -0.00005 0.00000 -0.00503 -0.00475 2.77878 D6 0.07993 0.00002 0.00000 -0.00816 -0.00808 0.07185 D7 1.27440 -0.00013 0.00000 -0.01190 -0.01171 1.26270 D8 0.88990 -0.00013 0.00000 -0.01639 -0.01609 0.87380 D9 -0.37919 0.00005 0.00000 -0.00221 -0.00222 -0.38141 D10 -3.08279 0.00013 0.00000 -0.00534 -0.00555 -3.08834 D11 -3.04931 0.00016 0.00000 0.00694 0.00661 -3.04271 D12 1.76068 0.00033 0.00000 0.00112 0.00072 1.76141 D13 0.10951 0.00010 0.00000 0.00931 0.00914 0.11865 D14 -1.71243 0.00022 0.00000 -0.05834 -0.05881 -1.77124 D15 1.88069 0.00007 0.00000 -0.02124 -0.02131 1.85938 D16 2.27128 0.00008 0.00000 -0.02304 -0.02307 2.24821 D17 -0.05660 -0.00009 0.00000 -0.01452 -0.01430 -0.07090 D18 -2.76418 0.00003 0.00000 -0.01453 -0.01461 -2.77880 D19 -1.24152 -0.00001 0.00000 -0.01861 -0.01851 -1.26003 D20 -0.85093 0.00000 0.00000 -0.02042 -0.02027 -0.87120 D21 3.10438 -0.00016 0.00000 -0.01190 -0.01150 3.09287 D22 0.39679 -0.00005 0.00000 -0.01191 -0.01182 0.38498 D23 -2.82601 0.00000 0.00000 0.04800 0.04861 -2.77741 D24 -2.46626 0.00012 0.00000 0.07183 0.07085 -2.39540 D25 -2.75124 0.00005 0.00000 0.01469 0.01484 -2.73640 D26 -0.81929 0.00001 0.00000 0.04802 0.04862 -0.77067 D27 -0.45953 0.00012 0.00000 0.07184 0.07086 -0.38867 D28 -0.74452 0.00006 0.00000 0.01470 0.01485 -0.72967 D29 2.79953 -0.00016 0.00000 -0.02120 -0.02176 2.77777 D30 -0.75280 -0.00009 0.00000 -0.01792 -0.01828 -0.77108 D31 1.05632 -0.00002 0.00000 -0.02147 -0.02171 1.03460 D32 0.93702 -0.00009 0.00000 -0.00458 -0.00492 0.93211 D33 -1.47443 -0.00011 0.00000 -0.02160 -0.02190 -1.49632 D34 1.25642 -0.00004 0.00000 -0.01831 -0.01841 1.23801 D35 3.06554 0.00003 0.00000 -0.02187 -0.02185 3.04369 D36 2.94625 -0.00004 0.00000 -0.00497 -0.00505 2.94120 D37 -2.75783 0.00003 0.00000 -0.02287 -0.02274 -2.78057 D38 0.79301 -0.00004 0.00000 -0.02414 -0.02410 0.76891 D39 -1.01545 -0.00012 0.00000 -0.02247 -0.02256 -1.03801 D40 -0.92779 0.00006 0.00000 -0.00407 -0.00415 -0.93194 D41 1.51440 0.00009 0.00000 -0.02108 -0.02094 1.49345 D42 -1.21795 0.00002 0.00000 -0.02234 -0.02231 -1.24026 D43 -3.02641 -0.00006 0.00000 -0.02068 -0.02077 -3.04718 D44 -2.93875 0.00012 0.00000 -0.00228 -0.00236 -2.94111 D45 -2.21365 0.00003 0.00000 0.05245 0.05210 -2.16156 D46 -1.68250 0.00005 0.00000 0.05297 0.05260 -1.62991 D47 2.26566 0.00007 0.00000 0.02047 0.02058 2.28625 D48 -1.37623 0.00011 0.00000 0.02333 0.02307 -1.35316 D49 0.62443 -0.00003 0.00000 -0.01076 -0.01072 0.61371 D50 1.15557 0.00000 0.00000 -0.01024 -0.01022 1.14535 D51 -1.17944 0.00001 0.00000 -0.04274 -0.04223 -1.22168 D52 1.46185 0.00006 0.00000 -0.03988 -0.03975 1.42210 D53 -0.00480 0.00002 0.00000 0.00468 0.00468 -0.00012 D54 -2.90359 0.00019 0.00000 0.01130 0.01163 -2.89196 D55 2.88692 -0.00009 0.00000 0.00747 0.00722 2.89413 D56 -0.01187 0.00008 0.00000 0.01408 0.01416 0.00230 D57 -2.78255 0.00009 0.00000 0.00107 0.00106 -2.78149 D58 -0.06721 0.00008 0.00000 0.00259 0.00269 -0.06451 D59 1.70964 0.00004 0.00000 0.00672 0.00675 1.71638 D60 1.30165 -0.00001 0.00000 -0.00025 -0.00003 1.30162 D61 0.61051 0.00021 0.00000 -0.00144 -0.00118 0.60933 D62 -2.95733 0.00020 0.00000 0.00008 0.00045 -2.95688 D63 -1.18049 0.00017 0.00000 0.00422 0.00451 -1.17598 D64 -1.58848 0.00012 0.00000 -0.00275 -0.00227 -1.59074 D65 -0.60846 -0.00019 0.00000 -0.00269 -0.00288 -0.61134 D66 2.96043 -0.00024 0.00000 -0.00581 -0.00630 2.95413 D67 1.17406 -0.00018 0.00000 0.00232 0.00192 1.17597 D68 1.59321 -0.00015 0.00000 -0.00303 -0.00362 1.58959 D69 2.77781 -0.00001 0.00000 0.00389 0.00405 2.78186 D70 0.06352 -0.00006 0.00000 0.00078 0.00063 0.06415 D71 -1.72285 0.00000 0.00000 0.00891 0.00885 -1.71400 D72 -1.30371 0.00003 0.00000 0.00356 0.00331 -1.30039 D73 0.87488 -0.00034 0.00000 -0.03805 -0.03816 0.83673 D74 -1.06178 -0.00043 0.00000 -0.04257 -0.04264 -1.10441 D75 2.98483 -0.00012 0.00000 -0.03944 -0.03963 2.94520 D76 1.04817 -0.00021 0.00000 -0.04396 -0.04411 1.00406 D77 -0.80947 0.00016 0.00000 -0.03407 -0.03379 -0.84326 D78 -0.41972 0.00002 0.00000 0.00571 0.00569 -0.41402 D79 1.13535 0.00025 0.00000 -0.04041 -0.04012 1.09523 D80 -2.91589 0.00009 0.00000 -0.03570 -0.03560 -2.95149 D81 -2.52613 -0.00006 0.00000 0.00408 0.00388 -2.52226 D82 -0.97107 0.00017 0.00000 -0.04204 -0.04194 -1.01301 D83 -0.01411 0.00004 0.00000 0.01371 0.01355 -0.00056 D84 -1.00038 0.00005 0.00000 0.03274 0.03264 -0.96773 D85 -1.82831 0.00003 0.00000 0.03569 0.03599 -1.79232 D86 -1.85706 -0.00006 0.00000 0.05718 0.05754 -1.79953 D87 2.65531 -0.00002 0.00000 0.01424 0.01438 2.66969 D88 1.77089 0.00004 0.00000 0.02647 0.02617 1.79706 D89 0.78463 0.00005 0.00000 0.04549 0.04525 0.82988 D90 -0.04330 0.00003 0.00000 0.04845 0.04860 0.00530 D91 -0.07206 -0.00007 0.00000 0.06993 0.07015 -0.00191 D92 -1.84287 -0.00002 0.00000 0.02700 0.02699 -1.81588 D93 1.75979 0.00013 0.00000 0.04934 0.04909 1.80887 D94 0.77352 0.00015 0.00000 0.06837 0.06818 0.84170 D95 -0.05441 0.00012 0.00000 0.07132 0.07152 0.01711 D96 -0.08316 0.00003 0.00000 0.09281 0.09307 0.00991 D97 -1.85398 0.00007 0.00000 0.04987 0.04991 -1.80407 D98 -2.67894 0.00007 0.00000 0.00962 0.00933 -2.66961 D99 2.61798 0.00009 0.00000 0.02864 0.02842 2.64640 D100 1.79005 0.00006 0.00000 0.03160 0.03177 1.82181 D101 1.76129 -0.00003 0.00000 0.05309 0.05331 1.81461 D102 -0.00952 0.00002 0.00000 0.01015 0.01015 0.00063 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.135028 0.001800 NO RMS Displacement 0.028662 0.001200 NO Predicted change in Energy=-4.508384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980735 -0.483417 2.722186 2 6 0 2.120637 1.732661 3.277235 3 8 0 1.645410 0.815476 2.339543 4 8 0 1.869237 2.895906 3.213916 5 8 0 1.591712 -1.440937 2.128679 6 6 0 4.728999 1.505722 2.008877 7 6 0 4.639093 -0.008480 1.633614 8 1 0 3.875875 2.058991 1.647708 9 1 0 5.597136 1.931891 1.517551 10 1 0 3.741695 -0.228565 1.076607 11 1 0 5.469259 -0.252107 0.979188 12 6 0 5.584583 -0.538503 3.884373 13 1 0 5.957079 -1.273860 4.571495 14 6 0 5.667615 0.815874 4.219036 15 1 0 6.102575 1.099547 5.158193 16 6 0 4.779626 -0.917305 2.842383 17 1 0 4.568160 -1.957526 2.676307 18 6 0 4.939568 1.725292 3.497205 19 1 0 4.852499 2.739140 3.840771 20 6 0 2.862283 -0.362822 3.902816 21 1 0 2.977340 -1.189902 4.561710 22 6 0 2.946522 0.966408 4.236953 23 1 0 3.139748 1.365508 5.203615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288810 0.000000 3 O 1.394983 1.395111 0.000000 4 O 3.416731 1.191785 2.267778 0.000000 5 O 1.191820 3.416236 2.266880 4.479170 0.000000 6 C 3.466762 2.909259 3.177153 3.400437 4.305778 7 C 2.911601 3.475008 3.184239 4.313342 3.403462 8 H 3.348118 2.417170 2.645740 2.679558 4.206927 9 H 4.512561 3.901567 4.187862 4.207637 5.271894 10 H 2.423605 3.364075 2.660721 4.223329 2.683119 11 H 3.906578 4.520353 4.196680 5.278651 4.215450 12 C 3.787008 4.186373 4.442616 5.103770 4.454196 13 H 4.456014 5.043071 5.285586 5.995033 5.005167 14 C 4.185905 3.782663 4.439665 4.445726 5.106444 15 H 5.042765 4.449120 5.281270 4.992822 5.998325 16 C 2.834871 3.779105 3.616446 4.811338 3.308528 17 H 2.978233 4.468665 4.042947 5.579338 3.070180 18 C 3.772763 2.827510 3.608243 3.298109 4.806871 19 H 4.459050 2.965407 4.029837 3.052438 5.571089 20 C 1.478364 2.309207 2.304992 3.475634 2.433978 21 H 2.208210 3.305327 3.276217 4.442777 2.811160 22 C 2.308518 1.479962 2.305610 2.435182 3.475002 23 H 3.304440 2.210052 3.276964 2.813400 4.441597 6 7 8 9 10 6 C 0.000000 7 C 1.562598 0.000000 8 H 1.079060 2.203891 0.000000 9 H 1.084750 2.167108 1.730848 0.000000 10 H 2.202646 1.078897 2.361583 2.881781 0.000000 11 H 2.167535 1.084806 2.885649 2.253006 1.730469 12 C 2.903165 2.498158 3.830056 3.421236 3.372810 13 H 3.975081 3.459685 4.897738 4.442182 4.267882 14 C 2.498338 2.902038 3.371557 2.923779 3.830781 15 H 3.459752 3.973936 4.266407 3.768626 4.898672 16 C 2.562880 1.518827 3.332019 3.246755 2.160932 17 H 3.530641 2.211566 4.203533 4.186774 2.496276 18 C 1.519102 2.563049 2.159499 2.096213 3.333430 19 H 2.211879 3.530793 2.495179 2.569725 4.204968 20 C 3.250091 2.903772 3.460934 4.293556 2.962913 21 H 4.105077 3.568043 4.455791 5.086828 3.695180 22 C 2.903861 3.254624 2.960003 3.918297 3.471030 23 H 3.570957 4.108624 3.696928 4.466164 4.464931 11 12 13 14 15 11 H 0.000000 12 C 2.921545 0.000000 13 H 3.766513 1.073145 0.000000 14 C 3.417096 1.397580 2.138926 0.000000 15 H 4.437583 2.138725 2.449173 1.073163 0.000000 16 C 2.095132 1.370106 2.122112 2.384871 3.343780 17 H 2.569173 2.122773 2.447086 3.358655 4.226096 18 C 3.245165 2.385521 3.344300 1.370450 2.122033 19 H 4.185285 3.358689 4.225899 2.122840 2.446744 20 C 3.918697 2.728025 3.294675 3.059282 3.770144 21 H 4.463584 2.771429 2.980937 3.373150 3.919753 22 C 4.296744 3.057520 3.767515 2.725312 3.290453 23 H 5.088132 3.367918 3.911930 2.767961 2.975087 16 17 18 19 20 16 C 0.000000 17 H 1.074411 0.000000 18 C 2.727213 3.791434 0.000000 19 H 3.790999 4.847215 1.074014 0.000000 20 C 2.260127 2.637693 2.973189 3.686051 0.000000 21 H 2.505719 2.583544 3.671765 4.412861 1.063691 22 C 2.975478 3.689812 2.257290 2.632923 1.373170 23 H 3.670947 4.412505 2.506119 2.584129 2.180869 21 22 23 21 H 0.000000 22 C 2.180846 0.000000 23 H 2.639799 1.063510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433876 1.145205 -0.206198 2 6 0 -1.436039 -1.143604 -0.205717 3 8 0 -1.962609 0.001503 0.392439 4 8 0 -1.814913 -2.238746 0.072614 5 8 0 -1.814180 2.240424 0.070029 6 6 0 0.932832 -0.777619 1.443008 7 6 0 0.940551 0.784957 1.439930 8 1 0 -0.021846 -1.172608 1.754366 9 1 0 1.657151 -1.124692 2.172106 10 1 0 -0.009271 1.188942 1.754019 11 1 0 1.670532 1.128264 2.165238 12 6 0 2.299198 0.692800 -0.654438 13 1 0 2.856246 1.214706 -1.408728 14 6 0 2.294692 -0.704767 -0.650249 15 1 0 2.848381 -1.234444 -1.401614 16 6 0 1.375556 1.362488 0.104242 17 1 0 1.249430 2.422948 -0.013549 18 6 0 1.365047 -1.364699 0.110266 19 1 0 1.230935 -2.424221 -0.003452 20 6 0 -0.384932 0.687062 -1.141814 21 1 0 -0.075377 1.320582 -1.938224 22 6 0 -0.385708 -0.686108 -1.142623 23 1 0 -0.076496 -1.319217 -1.939250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019092 0.9031104 0.6876004 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6268474287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603569709 A.U. after 13 cycles Convg = 0.5077D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214530 -0.001093387 -0.001260872 2 6 -0.000475182 0.001149133 -0.000240111 3 8 -0.000684955 0.000618511 -0.000743353 4 8 0.000046866 -0.001077265 -0.000037316 5 8 0.000391479 0.000812787 0.000380819 6 6 -0.000027928 -0.001205588 -0.000164739 7 6 0.000303075 0.001479873 0.000331316 8 1 0.000111432 -0.000365106 -0.000277458 9 1 0.000057451 -0.000208190 -0.000013818 10 1 -0.000093207 0.000075319 0.000083022 11 1 0.000099397 0.000335513 0.000033586 12 6 0.000209255 0.000433880 0.000047322 13 1 0.000021107 -0.000021651 -0.000045016 14 6 -0.000047558 -0.000285375 0.000161861 15 1 0.000041806 0.000036504 -0.000010950 16 6 -0.000552588 -0.000037221 -0.000086389 17 1 0.000057945 0.000313687 0.000048022 18 6 -0.000123974 -0.000502632 -0.000093961 19 1 0.000097417 0.000004563 -0.000104861 20 6 0.001110180 -0.000864943 0.001509389 21 1 -0.000026388 0.000234345 -0.000138192 22 6 0.000744019 0.000214792 0.000740144 23 1 -0.000045121 -0.000047550 -0.000118445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509389 RMS 0.000541661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001607533 RMS 0.000429058 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 50 52 53 54 55 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04528 0.00062 0.00270 0.00307 0.00542 Eigenvalues --- 0.00888 0.01061 0.01134 0.01406 0.01532 Eigenvalues --- 0.01582 0.01701 0.02114 0.02359 0.02449 Eigenvalues --- 0.02778 0.03425 0.03541 0.03590 0.04326 Eigenvalues --- 0.04647 0.05084 0.05408 0.06292 0.06401 Eigenvalues --- 0.07175 0.07473 0.08492 0.08718 0.09660 Eigenvalues --- 0.13129 0.14246 0.14348 0.14421 0.17180 Eigenvalues --- 0.18445 0.19931 0.20756 0.21133 0.22649 Eigenvalues --- 0.23951 0.25029 0.26776 0.29225 0.30688 Eigenvalues --- 0.30819 0.31672 0.32847 0.33733 0.39716 Eigenvalues --- 0.40157 0.40244 0.40445 0.40868 0.43055 Eigenvalues --- 0.44329 0.49528 0.52266 0.57962 0.77565 Eigenvalues --- 0.84352 0.92995 1.70982 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 -0.42248 -0.40948 -0.27566 -0.27524 -0.20376 R23 D99 D87 D98 D22 1 -0.20273 0.12762 -0.12737 0.12140 0.11951 RFO step: Lambda0=5.282880786D-06 Lambda=-5.15469219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669991 RMS(Int)= 0.00003418 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63614 -0.00003 0.00000 0.00090 0.00090 2.63703 R2 2.25221 -0.00097 0.00000 -0.00126 -0.00126 2.25095 R3 2.79370 0.00161 0.00000 0.00593 0.00593 2.79964 R4 2.63638 -0.00008 0.00000 0.00089 0.00089 2.63727 R5 2.25215 -0.00123 0.00000 -0.00123 -0.00123 2.25092 R6 4.56779 -0.00012 0.00000 0.02001 0.02002 4.58781 R7 2.79672 0.00107 0.00000 0.00275 0.00276 2.79948 R8 5.06363 0.00050 0.00000 0.00704 0.00707 5.07070 R9 2.03913 0.00049 0.00000 -0.00017 -0.00015 2.03897 R10 2.04988 -0.00003 0.00000 0.00008 0.00008 2.04996 R11 2.87069 0.00061 0.00000 -0.00077 -0.00077 2.86992 R12 2.03882 0.00002 0.00000 0.00010 0.00010 2.03892 R13 2.04999 -0.00002 0.00000 -0.00009 -0.00009 2.04989 R14 2.87017 0.00075 0.00000 0.00022 0.00022 2.87038 R15 5.59360 -0.00032 0.00000 0.00979 0.00974 5.60334 R16 2.02795 -0.00001 0.00000 0.00001 0.00001 2.02796 R17 2.64104 -0.00133 0.00000 0.00000 0.00001 2.64105 R18 2.58912 -0.00046 0.00000 -0.00004 -0.00003 2.58909 R19 2.02798 0.00002 0.00000 -0.00003 -0.00003 2.02795 R20 2.58978 -0.00033 0.00000 -0.00093 -0.00093 2.58885 R21 2.03034 0.00030 0.00000 -0.00086 -0.00084 2.02950 R22 4.27102 -0.00021 0.00000 -0.00033 -0.00035 4.27067 R23 4.73512 0.00017 0.00000 0.00323 0.00323 4.73835 R24 4.98452 -0.00059 0.00000 -0.00195 -0.00195 4.98256 R25 2.02959 0.00014 0.00000 -0.00012 -0.00012 2.02948 R26 4.26566 -0.00003 0.00000 0.00830 0.00828 4.27394 R27 4.73588 -0.00001 0.00000 -0.00109 -0.00109 4.73479 R28 4.97550 -0.00019 0.00000 0.01066 0.01067 4.98617 R29 2.01009 -0.00026 0.00000 -0.00073 -0.00072 2.00936 R30 2.59491 -0.00026 0.00000 0.00000 -0.00001 2.59490 R31 2.00974 -0.00012 0.00000 -0.00040 -0.00039 2.00936 A1 2.13295 -0.00020 0.00000 0.00036 0.00036 2.13331 A2 1.86131 0.00029 0.00000 0.00027 0.00026 1.86157 A3 2.28878 -0.00009 0.00000 -0.00065 -0.00065 2.28813 A4 2.13426 -0.00054 0.00000 -0.00142 -0.00143 2.13283 A5 1.45353 -0.00052 0.00000 0.01295 0.01295 1.46648 A6 1.86039 0.00062 0.00000 0.00153 0.00153 1.86192 A7 2.28832 -0.00009 0.00000 -0.00007 -0.00006 2.28826 A8 1.92399 -0.00041 0.00000 -0.00069 -0.00069 1.92330 A9 1.85428 -0.00008 0.00000 0.00021 0.00023 1.85451 A10 1.94272 -0.00017 0.00000 0.00144 0.00141 1.94413 A11 1.85047 0.00005 0.00000 -0.00060 -0.00060 1.84987 A12 1.85383 0.00002 0.00000 0.00069 0.00069 1.85451 A13 1.94527 -0.00004 0.00000 -0.00060 -0.00060 1.94467 A14 1.84930 0.00037 0.00000 0.00048 0.00048 1.84979 A15 1.85381 0.00032 0.00000 -0.00294 -0.00297 1.85084 A16 2.16106 0.00001 0.00000 0.00115 0.00109 2.16215 A17 0.88779 -0.00004 0.00000 -0.00127 -0.00126 0.88654 A18 1.33480 0.00004 0.00000 -0.00220 -0.00219 1.33261 A19 2.08301 0.00058 0.00000 0.00061 0.00060 2.08361 A20 2.09605 0.00033 0.00000 -0.00037 -0.00038 2.09567 A21 2.07710 -0.00084 0.00000 -0.00032 -0.00031 2.07679 A22 2.08266 0.00044 0.00000 0.00087 0.00086 2.08352 A23 2.07760 -0.00069 0.00000 -0.00089 -0.00088 2.07672 A24 2.09538 0.00034 0.00000 0.00064 0.00064 2.09601 A25 2.08770 -0.00089 0.00000 0.00000 0.00001 2.08770 A26 2.02428 0.00098 0.00000 -0.00019 -0.00019 2.02409 A27 1.71946 -0.00045 0.00000 0.00228 0.00228 1.72174 A28 2.14675 -0.00038 0.00000 0.00276 0.00275 2.14949 A29 2.09540 -0.00013 0.00000 0.00006 0.00006 2.09546 A30 1.64461 0.00083 0.00000 -0.00123 -0.00125 1.64337 A31 1.50156 0.00057 0.00000 -0.00478 -0.00479 1.49678 A32 1.42949 -0.00009 0.00000 0.00265 0.00265 1.43215 A33 2.08721 -0.00015 0.00000 -0.00005 -0.00004 2.08717 A34 2.02485 0.00029 0.00000 -0.00039 -0.00038 2.02447 A35 1.72146 -0.00024 0.00000 -0.00089 -0.00089 1.72057 A36 2.14934 -0.00022 0.00000 -0.00163 -0.00165 2.14769 A37 2.09554 -0.00023 0.00000 -0.00009 -0.00010 2.09544 A38 1.64421 0.00056 0.00000 0.00036 0.00034 1.64456 A39 1.49836 0.00038 0.00000 0.00346 0.00346 1.50182 A40 1.42982 -0.00005 0.00000 -0.00078 -0.00077 1.42905 A41 1.68218 0.00035 0.00000 -0.00258 -0.00258 1.67959 A42 1.53577 0.00010 0.00000 -0.00581 -0.00581 1.52996 A43 2.08951 -0.00001 0.00000 0.00004 0.00003 2.08954 A44 1.88585 -0.00017 0.00000 -0.00059 -0.00059 1.88527 A45 1.87508 -0.00078 0.00000 -0.00074 -0.00076 1.87432 A46 1.31603 0.00033 0.00000 0.00492 0.00493 1.32096 A47 2.28990 -0.00064 0.00000 -0.00059 -0.00064 2.28926 A48 2.20845 0.00026 0.00000 0.00092 0.00093 2.20937 A49 1.67714 0.00017 0.00000 0.00627 0.00626 1.68339 A50 1.52858 0.00007 0.00000 0.00877 0.00876 1.53734 A51 1.88510 -0.00031 0.00000 -0.00026 -0.00026 1.88484 A52 2.09038 0.00000 0.00000 -0.00058 -0.00057 2.08981 A53 0.81210 0.00021 0.00000 -0.00144 -0.00143 0.81066 A54 0.91797 0.00025 0.00000 -0.00198 -0.00198 0.91600 A55 1.73525 -0.00081 0.00000 0.00670 0.00670 1.74195 A56 2.21370 0.00035 0.00000 -0.00935 -0.00935 2.20435 A57 1.87534 -0.00041 0.00000 -0.00058 -0.00060 1.87474 A58 2.29101 -0.00035 0.00000 -0.00173 -0.00176 2.28925 A59 1.32078 0.00006 0.00000 -0.00618 -0.00617 1.31461 A60 2.20878 0.00041 0.00000 0.00078 0.00078 2.20956 D1 3.03909 0.00048 0.00000 0.00289 0.00290 3.04200 D2 -0.11905 0.00020 0.00000 0.00143 0.00144 -0.11761 D3 -1.86030 0.00069 0.00000 0.00211 0.00214 -1.85816 D4 -2.24919 0.00063 0.00000 0.00335 0.00338 -2.24582 D5 2.77878 0.00019 0.00000 0.00114 0.00116 2.77993 D6 0.07185 -0.00006 0.00000 0.00016 0.00017 0.07201 D7 1.26270 0.00038 0.00000 0.00049 0.00050 1.26320 D8 0.87380 0.00032 0.00000 0.00173 0.00175 0.87555 D9 -0.38141 -0.00012 0.00000 -0.00048 -0.00047 -0.38188 D10 -3.08834 -0.00037 0.00000 -0.00145 -0.00147 -3.08981 D11 -3.04271 -0.00040 0.00000 -0.00034 -0.00036 -3.04307 D12 1.76141 -0.00082 0.00000 -0.00286 -0.00286 1.75854 D13 0.11865 -0.00022 0.00000 -0.00224 -0.00225 0.11640 D14 -1.77124 -0.00085 0.00000 0.01062 0.01062 -1.76062 D15 1.85938 -0.00028 0.00000 0.00405 0.00405 1.86343 D16 2.24821 -0.00026 0.00000 0.00393 0.00393 2.25215 D17 -0.07090 0.00017 0.00000 0.00231 0.00232 -0.06857 D18 -2.77880 -0.00014 0.00000 0.00220 0.00220 -2.77660 D19 -1.26003 -0.00008 0.00000 0.00194 0.00194 -1.25809 D20 -0.87120 -0.00006 0.00000 0.00181 0.00183 -0.86937 D21 3.09287 0.00037 0.00000 0.00020 0.00022 3.09309 D22 0.38498 0.00006 0.00000 0.00008 0.00009 0.38507 D23 -2.77741 0.00008 0.00000 -0.00999 -0.00997 -2.78737 D24 -2.39540 -0.00007 0.00000 -0.01566 -0.01568 -2.41109 D25 -2.73640 -0.00002 0.00000 -0.00310 -0.00310 -2.73950 D26 -0.77067 0.00000 0.00000 -0.00986 -0.00984 -0.78051 D27 -0.38867 -0.00014 0.00000 -0.01553 -0.01555 -0.40423 D28 -0.72967 -0.00009 0.00000 -0.00297 -0.00297 -0.73264 D29 2.77777 0.00052 0.00000 0.00401 0.00399 2.78176 D30 -0.77108 0.00025 0.00000 0.00264 0.00262 -0.76845 D31 1.03460 0.00004 0.00000 0.00414 0.00414 1.03874 D32 0.93211 0.00027 0.00000 0.00039 0.00037 0.93248 D33 -1.49632 0.00037 0.00000 0.00464 0.00463 -1.49170 D34 1.23801 0.00010 0.00000 0.00327 0.00326 1.24127 D35 3.04369 -0.00011 0.00000 0.00477 0.00477 3.04847 D36 2.94120 0.00012 0.00000 0.00102 0.00101 2.94221 D37 -2.78057 -0.00003 0.00000 0.00523 0.00524 -2.77533 D38 0.76891 0.00010 0.00000 0.00553 0.00553 0.77444 D39 -1.03801 0.00045 0.00000 0.00515 0.00514 -1.03287 D40 -0.93194 -0.00027 0.00000 0.00056 0.00056 -0.93138 D41 1.49345 -0.00024 0.00000 0.00444 0.00445 1.49790 D42 -1.24026 -0.00011 0.00000 0.00474 0.00474 -1.23552 D43 -3.04718 0.00024 0.00000 0.00436 0.00436 -3.04282 D44 -2.94111 -0.00048 0.00000 -0.00022 -0.00023 -2.94134 D45 -2.16156 0.00009 0.00000 -0.01213 -0.01214 -2.17370 D46 -1.62991 0.00005 0.00000 -0.01265 -0.01267 -1.64257 D47 2.28625 -0.00009 0.00000 -0.00517 -0.00515 2.28109 D48 -1.35316 -0.00013 0.00000 -0.00708 -0.00708 -1.36024 D49 0.61371 0.00013 0.00000 0.00135 0.00135 0.61506 D50 1.14535 0.00009 0.00000 0.00083 0.00083 1.14618 D51 -1.22168 -0.00004 0.00000 0.00831 0.00834 -1.21334 D52 1.42210 -0.00009 0.00000 0.00640 0.00642 1.42852 D53 -0.00012 -0.00007 0.00000 -0.00066 -0.00066 -0.00077 D54 -2.89196 -0.00052 0.00000 -0.00351 -0.00349 -2.89544 D55 2.89413 0.00027 0.00000 -0.00109 -0.00111 2.89303 D56 0.00230 -0.00018 0.00000 -0.00394 -0.00394 -0.00164 D57 -2.78149 -0.00033 0.00000 -0.00004 -0.00004 -2.78153 D58 -0.06451 -0.00022 0.00000 -0.00041 -0.00041 -0.06492 D59 1.71638 -0.00012 0.00000 -0.00196 -0.00196 1.71442 D60 1.30162 0.00005 0.00000 -0.00022 -0.00021 1.30141 D61 0.60933 -0.00070 0.00000 0.00026 0.00028 0.60961 D62 -2.95688 -0.00059 0.00000 -0.00011 -0.00009 -2.95697 D63 -1.17598 -0.00050 0.00000 -0.00166 -0.00164 -1.17763 D64 -1.59074 -0.00033 0.00000 0.00008 0.00011 -1.59064 D65 -0.61134 0.00048 0.00000 0.00176 0.00175 -0.60960 D66 2.95413 0.00064 0.00000 0.00326 0.00323 2.95736 D67 1.17597 0.00051 0.00000 0.00092 0.00090 1.17688 D68 1.58959 0.00042 0.00000 0.00205 0.00202 1.59160 D69 2.78186 0.00002 0.00000 -0.00114 -0.00114 2.78073 D70 0.06415 0.00018 0.00000 0.00035 0.00035 0.06450 D71 -1.71400 0.00004 0.00000 -0.00198 -0.00198 -1.71599 D72 -1.30039 -0.00005 0.00000 -0.00085 -0.00087 -1.30126 D73 0.83673 0.00131 0.00000 0.00924 0.00923 0.84596 D74 -1.10441 0.00154 0.00000 0.01103 0.01103 -1.09339 D75 2.94520 0.00049 0.00000 0.00937 0.00937 2.95457 D76 1.00406 0.00072 0.00000 0.01116 0.01116 1.01522 D77 -0.84326 -0.00040 0.00000 0.00701 0.00703 -0.83622 D78 -0.41402 -0.00008 0.00000 -0.00063 -0.00063 -0.41466 D79 1.09523 -0.00077 0.00000 0.00896 0.00898 1.10420 D80 -2.95149 -0.00033 0.00000 0.00714 0.00716 -2.94433 D81 -2.52226 -0.00001 0.00000 -0.00050 -0.00051 -2.52277 D82 -1.01301 -0.00070 0.00000 0.00909 0.00910 -1.00390 D83 -0.00056 -0.00007 0.00000 -0.00152 -0.00152 -0.00208 D84 -0.96773 0.00005 0.00000 -0.00786 -0.00786 -0.97560 D85 -1.79232 0.00002 0.00000 -0.00822 -0.00821 -1.80052 D86 -1.79953 0.00032 0.00000 -0.01291 -0.01289 -1.81242 D87 2.66969 0.00011 0.00000 -0.00186 -0.00184 2.66784 D88 1.79706 -0.00006 0.00000 -0.00496 -0.00497 1.79209 D89 0.82988 0.00006 0.00000 -0.01130 -0.01131 0.81858 D90 0.00530 0.00003 0.00000 -0.01166 -0.01165 -0.00635 D91 -0.00191 0.00033 0.00000 -0.01635 -0.01634 -0.01825 D92 -1.81588 0.00013 0.00000 -0.00529 -0.00529 -1.82117 D93 1.80887 -0.00044 0.00000 -0.01077 -0.01078 1.79809 D94 0.84170 -0.00032 0.00000 -0.01711 -0.01712 0.82458 D95 0.01711 -0.00035 0.00000 -0.01747 -0.01746 -0.00035 D96 0.00991 -0.00005 0.00000 -0.02217 -0.02215 -0.01224 D97 -1.80407 -0.00026 0.00000 -0.01111 -0.01110 -1.81517 D98 -2.66961 -0.00024 0.00000 -0.00226 -0.00227 -2.67189 D99 2.64640 -0.00012 0.00000 -0.00860 -0.00861 2.63779 D100 1.82181 -0.00015 0.00000 -0.00896 -0.00895 1.81286 D101 1.81461 0.00015 0.00000 -0.01366 -0.01364 1.80096 D102 0.00063 -0.00006 0.00000 -0.00260 -0.00259 -0.00196 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.026946 0.001800 NO RMS Displacement 0.006700 0.001200 NO Predicted change in Energy=-2.329853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977317 -0.491670 2.727226 2 6 0 2.114810 1.727822 3.270011 3 8 0 1.637656 0.804762 2.338383 4 8 0 1.860565 2.889411 3.200204 5 8 0 1.591029 -1.452966 2.139408 6 6 0 4.736465 1.508311 2.011039 7 6 0 4.636946 -0.000740 1.634026 8 1 0 3.888185 2.066966 1.647005 9 1 0 5.609134 1.928704 1.522686 10 1 0 3.735753 -0.214306 1.080514 11 1 0 5.463185 -0.246522 0.975528 12 6 0 5.583701 -0.540130 3.882127 13 1 0 5.955299 -1.278764 4.566222 14 6 0 5.669039 0.813026 4.221143 15 1 0 6.104298 1.093822 5.161008 16 6 0 4.777017 -0.913939 2.839692 17 1 0 4.563783 -1.952778 2.670152 18 6 0 4.944996 1.725157 3.499639 19 1 0 4.861329 2.738999 3.843871 20 6 0 2.863160 -0.362702 3.907693 21 1 0 2.982532 -1.186191 4.569693 22 6 0 2.944291 0.968554 4.234421 23 1 0 3.136900 1.374164 5.198268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289031 0.000000 3 O 1.395458 1.395581 0.000000 4 O 3.415998 1.191135 2.266757 0.000000 5 O 1.191151 3.416141 2.266958 4.478189 0.000000 6 C 3.482203 2.916551 3.194488 3.404754 4.321968 7 C 2.917143 3.467787 3.184445 4.302810 3.412035 8 H 3.371188 2.427762 2.671338 2.683298 4.231939 9 H 4.527606 3.912007 4.207285 4.217676 5.287836 10 H 2.425013 3.345626 2.650046 4.200295 2.693581 11 H 3.908940 4.513790 4.194907 5.268978 4.219445 12 C 3.787103 4.189451 4.445577 5.107691 4.451042 13 H 4.452613 5.046690 5.286434 6.000544 4.996661 14 C 4.190803 3.791312 4.449371 4.456250 5.108670 15 H 5.046687 4.460252 5.291660 5.007810 5.998817 16 C 2.833598 3.775106 3.613977 4.806363 3.306277 17 H 2.971178 4.461403 4.034392 5.570919 3.060845 18 C 3.783921 2.839488 3.624105 3.310417 4.816616 19 H 4.472320 2.982476 4.049671 3.072705 5.583246 20 C 1.481504 2.310186 2.308152 3.475914 2.435945 21 H 2.210770 3.306598 3.278922 4.443517 2.813137 22 C 2.310613 1.481423 2.308481 2.435930 3.476228 23 H 3.306360 2.210863 3.278855 2.813762 4.442861 6 7 8 9 10 6 C 0.000000 7 C 1.558613 0.000000 8 H 1.078978 2.199140 0.000000 9 H 1.084790 2.163400 1.730964 0.000000 10 H 2.198797 1.078951 2.355493 2.880549 0.000000 11 H 2.163294 1.084757 2.878147 2.247730 1.730919 12 C 2.900843 2.498248 3.829817 3.415077 3.371959 13 H 3.972695 3.459649 4.897825 4.435176 4.267272 14 C 2.497534 2.901828 3.371942 2.920616 3.828388 15 H 3.459057 3.973763 4.266894 3.765581 4.896084 16 C 2.560391 1.518941 3.331414 3.241534 2.160654 17 H 3.527518 2.211191 4.202571 4.180352 2.496972 18 C 1.518697 2.560103 2.160078 2.095437 3.328055 19 H 2.211213 3.527029 2.494967 2.569765 4.198223 20 C 3.256879 2.906354 3.473424 4.298741 2.962496 21 H 4.108933 3.572187 4.466021 5.087814 3.699496 22 C 2.906313 3.250641 2.965159 3.921324 3.460159 23 H 3.568618 4.104183 3.695385 4.464231 4.453960 11 12 13 14 15 11 H 0.000000 12 C 2.923875 0.000000 13 H 3.768392 1.073150 0.000000 14 C 3.420385 1.397586 2.139301 0.000000 15 H 4.441373 2.139243 2.450538 1.073146 0.000000 16 C 2.095562 1.370089 2.121874 2.384642 3.343843 17 H 2.567486 2.122426 2.446567 3.358100 4.226029 18 C 3.244560 2.384484 3.343927 1.369959 2.121959 19 H 4.183654 3.357972 4.226225 2.122287 2.446718 20 C 3.920614 2.726441 3.291527 3.058356 3.767922 21 H 4.467061 2.766988 2.974209 3.366849 3.910695 22 C 4.294370 3.060511 3.771829 2.729215 3.295436 23 H 5.086232 3.373957 3.921847 2.771530 2.980844 16 17 18 19 20 16 C 0.000000 17 H 1.073964 0.000000 18 C 2.725541 3.789535 0.000000 19 H 3.789385 4.845506 1.073952 0.000000 20 C 2.259942 2.636658 2.976525 3.690163 0.000000 21 H 2.507429 2.587714 3.670453 4.411781 1.063309 22 C 2.974548 3.688343 2.261674 2.638567 1.373163 23 H 3.672639 4.415417 2.505543 2.582793 2.181106 21 22 23 21 H 0.000000 22 C 2.181008 0.000000 23 H 2.640900 1.063305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442747 1.140998 -0.203843 2 6 0 -1.433412 -1.148012 -0.206295 3 8 0 -1.967720 -0.006232 0.392452 4 8 0 -1.807901 -2.244322 0.070588 5 8 0 -1.826499 2.233827 0.074186 6 6 0 0.948558 -0.786151 1.437344 7 6 0 0.934952 0.772382 1.445518 8 1 0 0.000808 -1.194766 1.751984 9 1 0 1.681658 -1.128177 2.160083 10 1 0 -0.021131 1.160608 1.760670 11 1 0 1.658973 1.119389 2.174955 12 6 0 2.293554 0.713223 -0.650179 13 1 0 2.844957 1.247938 -1.399636 14 6 0 2.302088 -0.684308 -0.659144 15 1 0 2.859364 -1.202504 -1.415820 16 6 0 1.363784 1.366711 0.115082 17 1 0 1.227547 2.426570 0.007668 18 6 0 1.381733 -1.358723 0.099077 19 1 0 1.258468 -2.418750 -0.021436 20 6 0 -0.388268 0.688122 -1.140770 21 1 0 -0.079719 1.324562 -1.934728 22 6 0 -0.383785 -0.685031 -1.143603 23 1 0 -0.072702 -1.316322 -1.940670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023233 0.9007266 0.6864980 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2673477468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603590603 A.U. after 12 cycles Convg = 0.4196D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026126 0.000033419 0.000018663 2 6 0.000007645 -0.000039237 -0.000026646 3 8 0.000023853 -0.000029551 -0.000003899 4 8 -0.000006393 0.000082898 0.000016520 5 8 0.000000139 -0.000008435 -0.000003535 6 6 0.000000776 0.000072865 -0.000001252 7 6 -0.000010504 -0.000097940 -0.000004798 8 1 -0.000037370 0.000015612 0.000005058 9 1 0.000000569 0.000012586 0.000010288 10 1 0.000008591 -0.000003975 -0.000008252 11 1 -0.000003756 -0.000019314 -0.000000456 12 6 -0.000009762 -0.000017472 -0.000002964 13 1 -0.000002744 0.000004448 0.000006901 14 6 0.000015346 0.000004594 0.000003042 15 1 -0.000004722 -0.000000226 0.000002147 16 6 0.000013755 0.000013159 -0.000009960 17 1 -0.000002141 -0.000016514 0.000003308 18 6 -0.000016415 0.000013800 0.000000322 19 1 0.000002885 0.000013952 0.000001073 20 6 -0.000022727 0.000033176 -0.000026068 21 1 -0.000004090 -0.000006056 -0.000000268 22 6 0.000009993 -0.000064473 0.000021797 23 1 0.000010947 0.000002686 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097940 RMS 0.000024106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082051 RMS 0.000023589 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 31 32 33 35 37 39 40 41 42 48 50 52 53 54 55 56 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04453 0.00085 0.00254 0.00436 0.00613 Eigenvalues --- 0.00915 0.01052 0.01144 0.01406 0.01524 Eigenvalues --- 0.01565 0.01693 0.02111 0.02355 0.02440 Eigenvalues --- 0.02773 0.03422 0.03539 0.03593 0.04322 Eigenvalues --- 0.04635 0.05084 0.05402 0.06281 0.06397 Eigenvalues --- 0.07169 0.07461 0.08493 0.08725 0.09669 Eigenvalues --- 0.13149 0.14267 0.14351 0.14437 0.17194 Eigenvalues --- 0.18457 0.19957 0.20761 0.21139 0.22657 Eigenvalues --- 0.23992 0.25027 0.26840 0.29230 0.30683 Eigenvalues --- 0.30817 0.31679 0.32842 0.33724 0.39716 Eigenvalues --- 0.40157 0.40244 0.40445 0.40868 0.43058 Eigenvalues --- 0.44361 0.49552 0.52263 0.57986 0.77669 Eigenvalues --- 0.84370 0.93378 1.71416 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43290 -0.39871 -0.28467 -0.25959 -0.20824 R27 D98 D99 D87 D9 1 -0.19638 0.13467 0.13306 -0.12502 -0.12240 RFO step: Lambda0=4.081971830D-09 Lambda=-9.88831432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268812 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63703 0.00002 0.00000 0.00012 0.00012 2.63715 R2 2.25095 0.00001 0.00000 -0.00002 -0.00002 2.25093 R3 2.79964 -0.00003 0.00000 0.00005 0.00005 2.79969 R4 2.63727 0.00003 0.00000 -0.00007 -0.00007 2.63719 R5 2.25092 0.00008 0.00000 0.00003 0.00003 2.25095 R6 4.58781 -0.00001 0.00000 -0.00438 -0.00438 4.58343 R7 2.79948 0.00001 0.00000 0.00021 0.00021 2.79969 R8 5.07070 -0.00002 0.00000 0.00378 0.00378 5.07448 R9 2.03897 -0.00002 0.00000 0.00002 0.00003 2.03900 R10 2.04996 0.00000 0.00000 -0.00002 -0.00002 2.04993 R11 2.86992 -0.00003 0.00000 0.00018 0.00019 2.87011 R12 2.03892 0.00000 0.00000 0.00005 0.00005 2.03897 R13 2.04989 0.00000 0.00000 0.00002 0.00002 2.04991 R14 2.87038 -0.00006 0.00000 -0.00016 -0.00016 2.87022 R15 5.60334 0.00003 0.00000 -0.00252 -0.00252 5.60081 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.64105 0.00007 0.00000 0.00014 0.00014 2.64120 R18 2.58909 0.00003 0.00000 -0.00015 -0.00015 2.58894 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58885 0.00003 0.00000 0.00003 0.00003 2.58888 R21 2.02950 -0.00002 0.00000 0.00002 0.00002 2.02952 R22 4.27067 0.00001 0.00000 0.00144 0.00144 4.27211 R23 4.73835 -0.00002 0.00000 -0.00102 -0.00102 4.73733 R24 4.98256 0.00003 0.00000 0.00131 0.00131 4.98387 R25 2.02948 0.00000 0.00000 0.00005 0.00005 2.02952 R26 4.27394 -0.00001 0.00000 -0.00107 -0.00107 4.27288 R27 4.73479 -0.00001 0.00000 0.00152 0.00152 4.73631 R28 4.98617 0.00002 0.00000 -0.00139 -0.00139 4.98478 R29 2.00936 0.00000 0.00000 -0.00004 -0.00004 2.00932 R30 2.59490 0.00000 0.00000 -0.00019 -0.00019 2.59471 R31 2.00936 0.00000 0.00000 0.00000 0.00001 2.00936 A1 2.13331 0.00000 0.00000 -0.00012 -0.00012 2.13320 A2 1.86157 0.00000 0.00000 0.00010 0.00010 1.86167 A3 2.28813 0.00000 0.00000 0.00002 0.00002 2.28814 A4 2.13283 0.00004 0.00000 0.00022 0.00023 2.13306 A5 1.46648 0.00002 0.00000 -0.00554 -0.00554 1.46093 A6 1.86192 -0.00003 0.00000 -0.00013 -0.00013 1.86178 A7 2.28826 -0.00001 0.00000 -0.00010 -0.00010 2.28817 A8 1.92330 0.00000 0.00000 -0.00004 -0.00004 1.92326 A9 1.85451 0.00001 0.00000 0.00003 0.00003 1.85454 A10 1.94413 0.00002 0.00000 0.00010 0.00009 1.94423 A11 1.84987 -0.00001 0.00000 -0.00006 -0.00006 1.84981 A12 1.85451 0.00000 0.00000 -0.00001 -0.00001 1.85450 A13 1.94467 0.00001 0.00000 -0.00016 -0.00016 1.94451 A14 1.84979 -0.00003 0.00000 -0.00002 -0.00002 1.84977 A15 1.85084 -0.00001 0.00000 0.00163 0.00162 1.85246 A16 2.16215 0.00000 0.00000 -0.00079 -0.00080 2.16135 A17 0.88654 0.00001 0.00000 0.00004 0.00004 0.88657 A18 1.33261 -0.00001 0.00000 0.00106 0.00107 1.33368 A19 2.08361 -0.00004 0.00000 -0.00009 -0.00009 2.08352 A20 2.09567 -0.00001 0.00000 0.00011 0.00011 2.09578 A21 2.07679 0.00005 0.00000 0.00001 0.00001 2.07680 A22 2.08352 -0.00002 0.00000 -0.00003 -0.00003 2.08349 A23 2.07672 0.00004 0.00000 0.00004 0.00005 2.07677 A24 2.09601 -0.00002 0.00000 -0.00011 -0.00012 2.09590 A25 2.08770 0.00005 0.00000 -0.00018 -0.00018 2.08752 A26 2.02409 -0.00005 0.00000 0.00022 0.00022 2.02431 A27 1.72174 0.00004 0.00000 -0.00038 -0.00038 1.72136 A28 2.14949 0.00003 0.00000 -0.00063 -0.00064 2.14886 A29 2.09546 0.00001 0.00000 0.00000 0.00000 2.09546 A30 1.64337 -0.00005 0.00000 0.00030 0.00030 1.64366 A31 1.49678 -0.00003 0.00000 0.00170 0.00170 1.49847 A32 1.43215 0.00000 0.00000 -0.00124 -0.00124 1.43091 A33 2.08717 0.00002 0.00000 0.00033 0.00033 2.08749 A34 2.02447 -0.00002 0.00000 -0.00017 -0.00017 2.02430 A35 1.72057 0.00001 0.00000 0.00027 0.00027 1.72084 A36 2.14769 0.00001 0.00000 0.00044 0.00044 2.14813 A37 2.09544 0.00001 0.00000 0.00003 0.00003 2.09547 A38 1.64456 -0.00004 0.00000 -0.00045 -0.00045 1.64410 A39 1.50182 -0.00003 0.00000 -0.00170 -0.00170 1.50012 A40 1.42905 0.00001 0.00000 0.00091 0.00091 1.42995 A41 1.67959 -0.00002 0.00000 0.00087 0.00087 1.68046 A42 1.52996 0.00000 0.00000 0.00220 0.00220 1.53216 A43 2.08954 0.00001 0.00000 0.00013 0.00013 2.08967 A44 1.88527 0.00000 0.00000 -0.00012 -0.00012 1.88515 A45 1.87432 0.00005 0.00000 0.00017 0.00017 1.87449 A46 1.32096 -0.00002 0.00000 -0.00229 -0.00229 1.31867 A47 2.28926 0.00004 0.00000 0.00004 0.00003 2.28930 A48 2.20937 -0.00001 0.00000 0.00019 0.00019 2.20957 A49 1.68339 -0.00001 0.00000 -0.00182 -0.00182 1.68157 A50 1.53734 -0.00001 0.00000 -0.00295 -0.00295 1.53439 A51 1.88484 0.00002 0.00000 0.00015 0.00015 1.88499 A52 2.08981 0.00000 0.00000 -0.00007 -0.00007 2.08975 A53 0.81066 -0.00001 0.00000 0.00048 0.00049 0.81115 A54 0.91600 -0.00001 0.00000 0.00064 0.00064 0.91664 A55 1.74195 0.00005 0.00000 -0.00314 -0.00314 1.73881 A56 2.20435 -0.00002 0.00000 0.00342 0.00342 2.20778 A57 1.87474 0.00002 0.00000 -0.00008 -0.00008 1.87466 A58 2.28925 0.00002 0.00000 0.00011 0.00011 2.28935 A59 1.31461 0.00000 0.00000 0.00223 0.00224 1.31685 A60 2.20956 -0.00003 0.00000 0.00002 0.00002 2.20958 D1 3.04200 -0.00003 0.00000 0.00004 0.00004 3.04204 D2 -0.11761 -0.00001 0.00000 0.00011 0.00011 -0.11751 D3 -1.85816 -0.00004 0.00000 -0.00145 -0.00144 -1.85961 D4 -2.24582 -0.00004 0.00000 -0.00186 -0.00185 -2.24767 D5 2.77993 -0.00001 0.00000 -0.00049 -0.00049 2.77945 D6 0.07201 0.00000 0.00000 -0.00095 -0.00095 0.07106 D7 1.26320 -0.00002 0.00000 -0.00137 -0.00137 1.26183 D8 0.87555 -0.00002 0.00000 -0.00178 -0.00178 0.87377 D9 -0.38188 0.00000 0.00000 -0.00042 -0.00042 -0.38230 D10 -3.08981 0.00002 0.00000 -0.00088 -0.00088 -3.09069 D11 -3.04307 0.00002 0.00000 0.00053 0.00052 -3.04254 D12 1.75854 0.00004 0.00000 -0.00039 -0.00039 1.75815 D13 0.11640 0.00002 0.00000 0.00069 0.00069 0.11709 D14 -1.76062 0.00004 0.00000 -0.00575 -0.00575 -1.76637 D15 1.86343 0.00001 0.00000 -0.00206 -0.00206 1.86137 D16 2.25215 0.00001 0.00000 -0.00236 -0.00236 2.24978 D17 -0.06857 -0.00002 0.00000 -0.00130 -0.00130 -0.06987 D18 -2.77660 0.00000 0.00000 -0.00153 -0.00153 -2.77813 D19 -1.25809 0.00000 0.00000 -0.00188 -0.00188 -1.25997 D20 -0.86937 0.00000 0.00000 -0.00219 -0.00218 -0.87156 D21 3.09309 -0.00002 0.00000 -0.00113 -0.00112 3.09197 D22 0.38507 -0.00001 0.00000 -0.00136 -0.00136 0.38371 D23 -2.78737 0.00000 0.00000 0.00453 0.00454 -2.78283 D24 -2.41109 0.00001 0.00000 0.00655 0.00654 -2.40455 D25 -2.73950 0.00000 0.00000 0.00132 0.00132 -2.73818 D26 -0.78051 0.00000 0.00000 0.00452 0.00453 -0.77598 D27 -0.40423 0.00001 0.00000 0.00654 0.00653 -0.39769 D28 -0.73264 0.00001 0.00000 0.00131 0.00131 -0.73133 D29 2.78176 -0.00003 0.00000 -0.00259 -0.00260 2.77917 D30 -0.76845 -0.00002 0.00000 -0.00212 -0.00212 -0.77057 D31 1.03874 0.00000 0.00000 -0.00231 -0.00231 1.03643 D32 0.93248 -0.00001 0.00000 -0.00079 -0.00079 0.93169 D33 -1.49170 -0.00002 0.00000 -0.00254 -0.00254 -1.49424 D34 1.24127 -0.00001 0.00000 -0.00207 -0.00207 1.23921 D35 3.04847 0.00001 0.00000 -0.00226 -0.00225 3.04621 D36 2.94221 0.00000 0.00000 -0.00073 -0.00074 2.94147 D37 -2.77533 0.00000 0.00000 -0.00232 -0.00232 -2.77765 D38 0.77444 0.00000 0.00000 -0.00240 -0.00240 0.77204 D39 -1.03287 -0.00003 0.00000 -0.00224 -0.00224 -1.03511 D40 -0.93138 0.00001 0.00000 -0.00054 -0.00054 -0.93193 D41 1.49790 0.00001 0.00000 -0.00221 -0.00221 1.49569 D42 -1.23552 0.00001 0.00000 -0.00230 -0.00230 -1.23781 D43 -3.04282 -0.00002 0.00000 -0.00214 -0.00214 -3.04496 D44 -2.94134 0.00002 0.00000 -0.00044 -0.00044 -2.94178 D45 -2.17370 0.00000 0.00000 0.00468 0.00467 -2.16903 D46 -1.64257 0.00000 0.00000 0.00457 0.00456 -1.63801 D47 2.28109 0.00001 0.00000 0.00188 0.00188 2.28298 D48 -1.36024 0.00002 0.00000 0.00197 0.00197 -1.35827 D49 0.61506 -0.00001 0.00000 -0.00116 -0.00116 0.61390 D50 1.14618 -0.00001 0.00000 -0.00127 -0.00127 1.14491 D51 -1.21334 0.00000 0.00000 -0.00396 -0.00395 -1.21729 D52 1.42852 0.00001 0.00000 -0.00387 -0.00387 1.42465 D53 -0.00077 0.00001 0.00000 0.00058 0.00058 -0.00019 D54 -2.89544 0.00003 0.00000 0.00104 0.00104 -2.89440 D55 2.89303 -0.00001 0.00000 0.00074 0.00074 2.89377 D56 -0.00164 0.00002 0.00000 0.00120 0.00120 -0.00044 D57 -2.78153 0.00002 0.00000 0.00007 0.00007 -2.78145 D58 -0.06492 0.00001 0.00000 0.00021 0.00022 -0.06471 D59 1.71442 0.00000 0.00000 0.00038 0.00038 1.71480 D60 1.30141 -0.00001 0.00000 -0.00021 -0.00021 1.30120 D61 0.60961 0.00005 0.00000 -0.00006 -0.00006 0.60955 D62 -2.95697 0.00003 0.00000 0.00008 0.00008 -2.95689 D63 -1.17763 0.00002 0.00000 0.00024 0.00025 -1.17738 D64 -1.59064 0.00002 0.00000 -0.00035 -0.00035 -1.59098 D65 -0.60960 -0.00003 0.00000 0.00014 0.00014 -0.60946 D66 2.95736 -0.00003 0.00000 -0.00031 -0.00032 2.95705 D67 1.17688 -0.00003 0.00000 0.00025 0.00025 1.17712 D68 1.59160 -0.00002 0.00000 -0.00034 -0.00034 1.59126 D69 2.78073 0.00000 0.00000 0.00059 0.00059 2.78131 D70 0.06450 -0.00001 0.00000 0.00014 0.00014 0.06464 D71 -1.71599 0.00000 0.00000 0.00070 0.00070 -1.71529 D72 -1.30126 0.00000 0.00000 0.00011 0.00011 -1.30115 D73 0.84596 -0.00008 0.00000 -0.00347 -0.00347 0.84249 D74 -1.09339 -0.00008 0.00000 -0.00372 -0.00372 -1.09711 D75 2.95457 -0.00004 0.00000 -0.00366 -0.00366 2.95091 D76 1.01522 -0.00004 0.00000 -0.00390 -0.00390 1.01131 D77 -0.83622 0.00003 0.00000 -0.00306 -0.00306 -0.83928 D78 -0.41466 0.00001 0.00000 0.00061 0.00061 -0.41404 D79 1.10420 0.00005 0.00000 -0.00361 -0.00360 1.10060 D80 -2.94433 0.00001 0.00000 -0.00334 -0.00334 -2.94768 D81 -2.52277 -0.00001 0.00000 0.00033 0.00033 -2.52244 D82 -1.00390 0.00004 0.00000 -0.00389 -0.00389 -1.00779 D83 -0.00208 0.00001 0.00000 0.00136 0.00136 -0.00072 D84 -0.97560 0.00001 0.00000 0.00305 0.00305 -0.97254 D85 -1.80052 0.00001 0.00000 0.00338 0.00338 -1.79714 D86 -1.81242 -0.00001 0.00000 0.00540 0.00540 -1.80702 D87 2.66784 0.00000 0.00000 0.00159 0.00159 2.66943 D88 1.79209 0.00001 0.00000 0.00237 0.00236 1.79445 D89 0.81858 0.00001 0.00000 0.00405 0.00405 0.82263 D90 -0.00635 0.00000 0.00000 0.00438 0.00438 -0.00197 D91 -0.01825 -0.00002 0.00000 0.00640 0.00640 -0.01185 D92 -1.82117 0.00000 0.00000 0.00259 0.00259 -1.81858 D93 1.79809 0.00003 0.00000 0.00443 0.00442 1.80252 D94 0.82458 0.00003 0.00000 0.00611 0.00611 0.83069 D95 -0.00035 0.00002 0.00000 0.00644 0.00644 0.00609 D96 -0.01224 0.00000 0.00000 0.00846 0.00846 -0.00378 D97 -1.81517 0.00002 0.00000 0.00465 0.00465 -1.81052 D98 -2.67189 0.00002 0.00000 0.00089 0.00089 -2.67100 D99 2.63779 0.00002 0.00000 0.00258 0.00257 2.64036 D100 1.81286 0.00001 0.00000 0.00290 0.00290 1.81576 D101 1.80096 -0.00001 0.00000 0.00492 0.00492 1.80588 D102 -0.00196 0.00001 0.00000 0.00112 0.00112 -0.00085 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012639 0.001800 NO RMS Displacement 0.002689 0.001200 NO Predicted change in Energy=-4.927372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977668 -0.488184 2.724880 2 6 0 2.115633 1.729860 3.273388 3 8 0 1.638820 0.809428 2.339046 4 8 0 1.861651 2.891718 3.206893 5 8 0 1.591416 -1.447739 2.134214 6 6 0 4.733975 1.506492 2.009964 7 6 0 4.638642 -0.003318 1.634013 8 1 0 3.883553 2.062289 1.646510 9 1 0 5.604803 1.929223 1.520375 10 1 0 3.739003 -0.219510 1.078945 11 1 0 5.466728 -0.247957 0.977396 12 6 0 5.584101 -0.539604 3.883098 13 1 0 5.955742 -1.277136 4.568358 14 6 0 5.668704 0.814094 4.220447 15 1 0 6.103919 1.096274 5.159920 16 6 0 4.778242 -0.915065 2.840726 17 1 0 4.565470 -1.954215 2.672449 18 6 0 4.943640 1.724910 3.498276 19 1 0 4.859239 2.739060 3.841498 20 6 0 2.862550 -0.362723 3.906479 21 1 0 2.980719 -1.187774 4.566712 22 6 0 2.944854 0.967691 4.235901 23 1 0 3.138318 1.371177 5.200472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289021 0.000000 3 O 1.395522 1.395543 0.000000 4 O 3.416070 1.191152 2.266880 0.000000 5 O 1.191143 3.416088 2.266937 4.478231 0.000000 6 C 3.476646 2.915792 3.189699 3.406132 4.314926 7 C 2.916483 3.472323 3.186936 4.308928 3.409126 8 H 3.361576 2.425445 2.662348 2.685300 4.220431 9 H 4.522256 3.909873 4.201570 4.216863 5.280904 10 H 2.425612 3.354244 2.656565 4.210980 2.689660 11 H 3.909597 4.518094 4.198218 5.274922 4.218500 12 C 3.788202 4.189568 4.446260 5.107628 4.452509 13 H 4.454877 5.046325 5.287664 5.999542 5.000150 14 C 4.190036 3.789440 4.447433 4.453927 5.108085 15 H 5.046373 4.457225 5.289303 5.003476 5.999132 16 C 2.835289 3.777871 3.616839 4.809592 3.307379 17 H 2.974679 4.464889 4.039079 5.574884 3.064508 18 C 3.780598 2.836938 3.619911 3.308323 4.812875 19 H 4.468266 2.978020 4.043753 3.067827 5.578779 20 C 1.481531 2.310323 2.308311 3.476004 2.435972 21 H 2.210856 3.306607 3.279025 4.443386 2.813323 22 C 2.310457 1.481533 2.308427 2.435994 3.476088 23 H 3.306492 2.210925 3.278996 2.813589 4.443098 6 7 8 9 10 6 C 0.000000 7 C 1.558830 0.000000 8 H 1.078993 2.199328 0.000000 9 H 1.084777 2.163583 1.730988 0.000000 10 H 2.199056 1.078976 2.355765 2.879778 0.000000 11 H 2.163612 1.084767 2.879478 2.248111 1.730940 12 C 2.901354 2.497975 3.829365 3.417308 3.371961 13 H 3.973245 3.459442 4.897235 4.437802 4.267142 14 C 2.497873 2.901522 3.371929 2.921983 3.828984 15 H 3.459371 3.973432 4.266997 3.766857 4.896782 16 C 2.560481 1.518857 3.330353 3.242916 2.160483 17 H 3.527573 2.211267 4.201174 4.181934 2.496298 18 C 1.518795 2.560326 2.160242 2.095466 3.329427 19 H 2.211206 3.527363 2.495587 2.568914 4.199972 20 C 3.254683 2.906506 3.468514 4.297263 2.963719 21 H 4.107302 3.571046 4.461569 5.087402 3.698250 22 C 2.906209 3.252937 2.963823 3.920964 3.465039 23 H 3.569841 4.106073 3.696438 4.465208 4.458485 11 12 13 14 15 11 H 0.000000 12 C 2.922659 0.000000 13 H 3.767405 1.073150 0.000000 14 C 3.418497 1.397662 2.139316 0.000000 15 H 4.439198 2.139295 2.450505 1.073149 0.000000 16 C 2.095482 1.370007 2.121865 2.384647 3.343885 17 H 2.568421 2.122358 2.446581 3.358118 4.226088 18 C 3.243557 2.384597 3.343905 1.369976 2.121908 19 H 4.182631 3.358094 4.226166 2.122341 2.446674 20 C 3.921026 2.727394 3.292730 3.059081 3.769120 21 H 4.466171 2.768583 2.976365 3.369367 3.914479 22 C 4.295987 3.059744 3.770307 2.728221 3.293939 23 H 5.086988 3.371707 3.918036 2.770134 2.978591 16 17 18 19 20 16 C 0.000000 17 H 1.073974 0.000000 18 C 2.725655 3.789586 0.000000 19 H 3.789557 4.845597 1.073977 0.000000 20 C 2.260705 2.637349 2.975866 3.689451 0.000000 21 H 2.506887 2.585942 3.671286 4.413026 1.063287 22 C 2.975331 3.688945 2.261109 2.637834 1.373061 23 H 3.672145 4.414282 2.506348 2.584469 2.181026 21 22 23 21 H 0.000000 22 C 2.180998 0.000000 23 H 2.640969 1.063308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439326 1.143408 -0.204743 2 6 0 -1.436290 -1.145610 -0.205558 3 8 0 -1.967152 -0.002003 0.392681 4 8 0 -1.813806 -2.240800 0.071721 5 8 0 -1.819979 2.237426 0.072833 6 6 0 0.943045 -0.781663 1.440089 7 6 0 0.939154 0.777160 1.442851 8 1 0 -0.007869 -1.183250 1.754284 9 1 0 1.672603 -1.125746 2.165412 10 1 0 -0.014110 1.172505 1.757782 11 1 0 1.666258 1.122351 2.170094 12 6 0 2.296455 0.703438 -0.652901 13 1 0 2.849937 1.232498 -1.404835 14 6 0 2.299133 -0.694218 -0.655798 15 1 0 2.854496 -1.217998 -1.410036 16 6 0 1.369802 1.364108 0.109825 17 1 0 1.237921 2.424050 -0.002206 18 6 0 1.375366 -1.361536 0.104580 19 1 0 1.247558 -2.421527 -0.011652 20 6 0 -0.386661 0.687091 -1.142082 21 1 0 -0.077117 1.321922 -1.936911 22 6 0 -0.385210 -0.685969 -1.143055 23 1 0 -0.074998 -1.319046 -1.939049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022419 0.9009422 0.6866251 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2935559935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591180 A.U. after 11 cycles Convg = 0.4150D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039341 0.000037335 0.000046311 2 6 0.000023953 -0.000042779 0.000024789 3 8 0.000008706 -0.000014736 0.000027732 4 8 -0.000009110 0.000026196 0.000008449 5 8 -0.000006922 -0.000022631 -0.000015456 6 6 0.000012213 -0.000001358 0.000016221 7 6 -0.000035623 -0.000005684 -0.000004991 8 1 0.000012945 -0.000015896 -0.000016118 9 1 -0.000000733 0.000001202 -0.000000216 10 1 0.000007633 -0.000003123 -0.000002795 11 1 0.000003559 0.000005794 0.000002491 12 6 -0.000008190 0.000003906 0.000001088 13 1 -0.000000711 0.000003106 0.000004291 14 6 -0.000002202 -0.000006846 -0.000015679 15 1 -0.000001652 0.000000189 -0.000000311 16 6 0.000041528 0.000008458 -0.000002331 17 1 0.000004433 -0.000003486 -0.000007700 18 6 0.000026790 0.000014886 -0.000002888 19 1 0.000007755 0.000000914 0.000000098 20 6 -0.000067731 0.000013945 -0.000051053 21 1 0.000000711 -0.000012284 0.000010353 22 6 -0.000070737 0.000009598 -0.000018580 23 1 0.000014043 0.000003294 -0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070737 RMS 0.000020845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057006 RMS 0.000007804 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 48 50 52 53 54 55 56 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04356 0.00050 0.00255 0.00425 0.00642 Eigenvalues --- 0.00930 0.01047 0.01135 0.01394 0.01509 Eigenvalues --- 0.01558 0.01682 0.02103 0.02345 0.02435 Eigenvalues --- 0.02766 0.03404 0.03537 0.03590 0.04313 Eigenvalues --- 0.04624 0.05092 0.05389 0.06266 0.06392 Eigenvalues --- 0.07171 0.07455 0.08494 0.08730 0.09675 Eigenvalues --- 0.13166 0.14270 0.14355 0.14436 0.17204 Eigenvalues --- 0.18485 0.19992 0.20762 0.21144 0.22664 Eigenvalues --- 0.24036 0.25026 0.26955 0.29238 0.30691 Eigenvalues --- 0.30824 0.31691 0.32849 0.33729 0.39716 Eigenvalues --- 0.40157 0.40244 0.40446 0.40869 0.43059 Eigenvalues --- 0.44381 0.49575 0.52261 0.58006 0.77846 Eigenvalues --- 0.84429 0.93728 1.71670 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R27 1 -0.42884 -0.40266 -0.27619 -0.26958 -0.20463 R23 D98 D99 D87 D57 1 -0.20456 0.13159 0.12726 -0.12261 0.12119 RFO step: Lambda0=2.473188300D-08 Lambda=-2.53859495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150396 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 -0.00002 0.00000 -0.00006 -0.00006 2.63709 R2 2.25093 0.00003 0.00000 0.00003 0.00003 2.25097 R3 2.79969 -0.00006 0.00000 -0.00033 -0.00033 2.79935 R4 2.63719 -0.00001 0.00000 -0.00009 -0.00009 2.63710 R5 2.25095 0.00002 0.00000 0.00005 0.00005 2.25100 R6 4.58343 0.00001 0.00000 0.00156 0.00156 4.58499 R7 2.79969 -0.00005 0.00000 -0.00046 -0.00046 2.79923 R8 5.07448 0.00001 0.00000 0.00711 0.00711 5.08160 R9 2.03900 0.00000 0.00000 -0.00001 -0.00001 2.03899 R10 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R11 2.87011 -0.00001 0.00000 0.00009 0.00009 2.87020 R12 2.03897 0.00000 0.00000 0.00001 0.00001 2.03898 R13 2.04991 0.00000 0.00000 0.00001 0.00001 2.04993 R14 2.87022 0.00000 0.00000 -0.00011 -0.00011 2.87011 R15 5.60081 -0.00001 0.00000 0.00054 0.00054 5.60135 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02795 R17 2.64120 -0.00001 0.00000 -0.00012 -0.00012 2.64108 R18 2.58894 0.00000 0.00000 0.00003 0.00003 2.58896 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58888 -0.00002 0.00000 0.00015 0.00015 2.58903 R21 2.02952 0.00000 0.00000 0.00001 0.00002 2.02953 R22 4.27211 0.00000 0.00000 0.00013 0.00013 4.27224 R23 4.73733 0.00001 0.00000 -0.00063 -0.00063 4.73670 R24 4.98387 0.00001 0.00000 0.00038 0.00038 4.98425 R25 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R26 4.27288 0.00002 0.00000 -0.00077 -0.00077 4.27210 R27 4.73631 0.00000 0.00000 0.00049 0.00049 4.73680 R28 4.98478 0.00001 0.00000 -0.00057 -0.00057 4.98422 R29 2.00932 0.00001 0.00000 0.00010 0.00010 2.00943 R30 2.59471 0.00001 0.00000 0.00018 0.00018 2.59489 R31 2.00936 0.00000 0.00000 -0.00001 -0.00001 2.00936 A1 2.13320 0.00000 0.00000 -0.00008 -0.00008 2.13312 A2 1.86167 -0.00001 0.00000 0.00004 0.00004 1.86171 A3 2.28814 0.00000 0.00000 0.00003 0.00003 2.28818 A4 2.13306 0.00000 0.00000 0.00010 0.00011 2.13317 A5 1.46093 0.00000 0.00000 -0.00311 -0.00311 1.45782 A6 1.86178 -0.00001 0.00000 -0.00009 -0.00009 1.86169 A7 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A8 1.92326 0.00001 0.00000 0.00004 0.00004 1.92329 A9 1.85454 0.00000 0.00000 -0.00006 -0.00005 1.85449 A10 1.94423 0.00000 0.00000 0.00037 0.00037 1.94460 A11 1.84981 0.00000 0.00000 -0.00005 -0.00005 1.84976 A12 1.85450 0.00000 0.00000 0.00001 0.00001 1.85451 A13 1.94451 0.00000 0.00000 -0.00010 -0.00010 1.94441 A14 1.84977 0.00000 0.00000 0.00003 0.00003 1.84980 A15 1.85246 0.00000 0.00000 0.00001 0.00001 1.85247 A16 2.16135 0.00000 0.00000 -0.00159 -0.00159 2.15975 A17 0.88657 0.00000 0.00000 -0.00064 -0.00064 0.88594 A18 1.33368 0.00000 0.00000 -0.00001 -0.00001 1.33366 A19 2.08352 0.00000 0.00000 0.00003 0.00003 2.08355 A20 2.09578 0.00000 0.00000 0.00011 0.00011 2.09589 A21 2.07680 0.00000 0.00000 -0.00008 -0.00008 2.07672 A22 2.08349 0.00000 0.00000 0.00003 0.00002 2.08351 A23 2.07677 0.00000 0.00000 0.00004 0.00004 2.07680 A24 2.09590 0.00000 0.00000 -0.00008 -0.00008 2.09581 A25 2.08752 0.00001 0.00000 -0.00005 -0.00005 2.08747 A26 2.02431 -0.00001 0.00000 -0.00010 -0.00010 2.02421 A27 1.72136 -0.00001 0.00000 -0.00016 -0.00016 1.72120 A28 2.14886 -0.00001 0.00000 -0.00026 -0.00026 2.14859 A29 2.09546 0.00000 0.00000 0.00003 0.00003 2.09549 A30 1.64366 0.00000 0.00000 0.00029 0.00029 1.64395 A31 1.49847 0.00000 0.00000 0.00100 0.00100 1.49947 A32 1.43091 0.00000 0.00000 -0.00050 -0.00050 1.43041 A33 2.08749 -0.00001 0.00000 -0.00007 -0.00007 2.08742 A34 2.02430 0.00001 0.00000 0.00003 0.00003 2.02433 A35 1.72084 0.00000 0.00000 0.00049 0.00049 1.72133 A36 2.14813 0.00000 0.00000 0.00065 0.00065 2.14878 A37 2.09547 0.00000 0.00000 -0.00009 -0.00009 2.09538 A38 1.64410 0.00000 0.00000 -0.00025 -0.00025 1.64385 A39 1.50012 0.00000 0.00000 -0.00105 -0.00105 1.49907 A40 1.42995 0.00000 0.00000 0.00074 0.00074 1.43070 A41 1.68046 0.00000 0.00000 0.00080 0.00080 1.68126 A42 1.53216 0.00000 0.00000 0.00145 0.00145 1.53362 A43 2.08967 0.00000 0.00000 0.00009 0.00009 2.08975 A44 1.88515 0.00001 0.00000 -0.00013 -0.00013 1.88502 A45 1.87449 0.00000 0.00000 0.00009 0.00009 1.87458 A46 1.31867 0.00000 0.00000 -0.00096 -0.00096 1.31772 A47 2.28930 -0.00001 0.00000 0.00004 0.00004 2.28933 A48 2.20957 0.00000 0.00000 -0.00011 -0.00011 2.20946 A49 1.68157 0.00000 0.00000 -0.00051 -0.00051 1.68106 A50 1.53439 0.00000 0.00000 -0.00124 -0.00124 1.53315 A51 1.88499 0.00000 0.00000 0.00013 0.00013 1.88512 A52 2.08975 0.00000 0.00000 -0.00009 -0.00009 2.08966 A53 0.81115 0.00000 0.00000 0.00007 0.00007 0.81122 A54 0.91664 0.00000 0.00000 0.00027 0.00027 0.91691 A55 1.73881 0.00000 0.00000 -0.00191 -0.00191 1.73690 A56 2.20778 0.00000 0.00000 0.00190 0.00190 2.20967 A57 1.87466 0.00000 0.00000 -0.00012 -0.00012 1.87454 A58 2.28935 0.00000 0.00000 -0.00005 -0.00005 2.28930 A59 1.31685 0.00000 0.00000 0.00122 0.00122 1.31806 A60 2.20958 0.00000 0.00000 -0.00011 -0.00011 2.20948 D1 3.04204 0.00001 0.00000 0.00029 0.00030 3.04234 D2 -0.11751 0.00000 0.00000 0.00017 0.00017 -0.11734 D3 -1.85961 0.00000 0.00000 -0.00116 -0.00115 -1.86076 D4 -2.24767 0.00000 0.00000 -0.00138 -0.00138 -2.24904 D5 2.77945 0.00000 0.00000 -0.00113 -0.00112 2.77832 D6 0.07106 0.00000 0.00000 -0.00078 -0.00078 0.07028 D7 1.26183 0.00000 0.00000 -0.00130 -0.00130 1.26053 D8 0.87377 0.00000 0.00000 -0.00152 -0.00152 0.87225 D9 -0.38230 0.00000 0.00000 -0.00127 -0.00127 -0.38357 D10 -3.09069 0.00000 0.00000 -0.00092 -0.00092 -3.09161 D11 -3.04254 0.00000 0.00000 0.00062 0.00062 -3.04193 D12 1.75815 0.00000 0.00000 -0.00071 -0.00071 1.75744 D13 0.11709 0.00000 0.00000 0.00045 0.00045 0.11753 D14 -1.76637 0.00000 0.00000 -0.00340 -0.00340 -1.76978 D15 1.86137 0.00000 0.00000 -0.00124 -0.00124 1.86014 D16 2.24978 0.00000 0.00000 -0.00147 -0.00147 2.24831 D17 -0.06987 0.00000 0.00000 -0.00094 -0.00094 -0.07081 D18 -2.77813 0.00000 0.00000 -0.00078 -0.00078 -2.77892 D19 -1.25997 0.00000 0.00000 -0.00143 -0.00143 -1.26140 D20 -0.87156 0.00000 0.00000 -0.00167 -0.00167 -0.87323 D21 3.09197 0.00000 0.00000 -0.00114 -0.00113 3.09083 D22 0.38371 0.00000 0.00000 -0.00098 -0.00098 0.38273 D23 -2.78283 0.00000 0.00000 0.00251 0.00251 -2.78032 D24 -2.40455 0.00000 0.00000 0.00296 0.00296 -2.40159 D25 -2.73818 0.00000 0.00000 0.00061 0.00061 -2.73757 D26 -0.77598 0.00000 0.00000 0.00261 0.00261 -0.77337 D27 -0.39769 0.00000 0.00000 0.00306 0.00305 -0.39464 D28 -0.73133 0.00000 0.00000 0.00071 0.00071 -0.73062 D29 2.77917 0.00000 0.00000 -0.00077 -0.00077 2.77839 D30 -0.77057 0.00000 0.00000 -0.00112 -0.00112 -0.77169 D31 1.03643 0.00000 0.00000 -0.00075 -0.00076 1.03568 D32 0.93169 0.00000 0.00000 0.00027 0.00027 0.93196 D33 -1.49424 0.00000 0.00000 -0.00068 -0.00068 -1.49492 D34 1.23921 0.00000 0.00000 -0.00102 -0.00102 1.23818 D35 3.04621 0.00000 0.00000 -0.00066 -0.00066 3.04555 D36 2.94147 0.00000 0.00000 0.00036 0.00036 2.94184 D37 -2.77765 0.00000 0.00000 -0.00113 -0.00113 -2.77878 D38 0.77204 -0.00001 0.00000 -0.00084 -0.00084 0.77119 D39 -1.03511 0.00000 0.00000 -0.00090 -0.00090 -1.03601 D40 -0.93193 0.00000 0.00000 0.00004 0.00004 -0.93189 D41 1.49569 0.00000 0.00000 -0.00111 -0.00111 1.49458 D42 -1.23781 -0.00001 0.00000 -0.00082 -0.00082 -1.23864 D43 -3.04496 0.00000 0.00000 -0.00088 -0.00088 -3.04584 D44 -2.94178 0.00000 0.00000 0.00006 0.00006 -2.94171 D45 -2.16903 0.00001 0.00000 0.00257 0.00257 -2.16646 D46 -1.63801 0.00000 0.00000 0.00249 0.00249 -1.63552 D47 2.28298 0.00000 0.00000 0.00095 0.00095 2.28393 D48 -1.35827 0.00000 0.00000 0.00043 0.00043 -1.35784 D49 0.61390 0.00000 0.00000 -0.00056 -0.00056 0.61333 D50 1.14491 0.00000 0.00000 -0.00064 -0.00064 1.14427 D51 -1.21729 0.00000 0.00000 -0.00218 -0.00218 -1.21947 D52 1.42465 -0.00001 0.00000 -0.00270 -0.00270 1.42195 D53 -0.00019 0.00000 0.00000 0.00025 0.00025 0.00006 D54 -2.89440 -0.00001 0.00000 0.00037 0.00037 -2.89403 D55 2.89377 0.00000 0.00000 0.00056 0.00056 2.89433 D56 -0.00044 0.00000 0.00000 0.00068 0.00068 0.00024 D57 -2.78145 -0.00001 0.00000 0.00034 0.00034 -2.78111 D58 -0.06471 0.00000 0.00000 0.00001 0.00001 -0.06470 D59 1.71480 0.00000 0.00000 0.00036 0.00036 1.71517 D60 1.30120 0.00000 0.00000 0.00002 0.00003 1.30123 D61 0.60955 -0.00001 0.00000 0.00004 0.00004 0.60959 D62 -2.95689 -0.00001 0.00000 -0.00029 -0.00029 -2.95718 D63 -1.17738 0.00000 0.00000 0.00006 0.00006 -1.17732 D64 -1.59098 0.00000 0.00000 -0.00028 -0.00028 -1.59126 D65 -0.60946 0.00000 0.00000 -0.00032 -0.00032 -0.60978 D66 2.95705 0.00000 0.00000 0.00001 0.00001 2.95705 D67 1.17712 0.00000 0.00000 0.00008 0.00008 1.17721 D68 1.59126 0.00000 0.00000 -0.00025 -0.00025 1.59102 D69 2.78131 0.00000 0.00000 -0.00022 -0.00022 2.78109 D70 0.06464 0.00000 0.00000 0.00011 0.00011 0.06474 D71 -1.71529 0.00000 0.00000 0.00018 0.00018 -1.71510 D72 -1.30115 0.00000 0.00000 -0.00015 -0.00015 -1.30130 D73 0.84249 -0.00001 0.00000 -0.00197 -0.00197 0.84052 D74 -1.09711 -0.00001 0.00000 -0.00215 -0.00215 -1.09926 D75 2.95091 0.00000 0.00000 -0.00199 -0.00199 2.94892 D76 1.01131 0.00000 0.00000 -0.00217 -0.00217 1.00914 D77 -0.83928 -0.00001 0.00000 -0.00216 -0.00216 -0.84144 D78 -0.41404 0.00000 0.00000 0.00033 0.00034 -0.41371 D79 1.10060 -0.00001 0.00000 -0.00225 -0.00225 1.09835 D80 -2.94768 0.00000 0.00000 -0.00212 -0.00212 -2.94980 D81 -2.52244 0.00001 0.00000 0.00038 0.00038 -2.52206 D82 -1.00779 0.00000 0.00000 -0.00220 -0.00220 -1.01000 D83 -0.00072 0.00000 0.00000 0.00104 0.00104 0.00032 D84 -0.97254 0.00000 0.00000 0.00118 0.00118 -0.97137 D85 -1.79714 0.00000 0.00000 0.00161 0.00161 -1.79553 D86 -1.80702 0.00000 0.00000 0.00272 0.00272 -1.80430 D87 2.66943 0.00000 0.00000 0.00088 0.00088 2.67032 D88 1.79445 0.00000 0.00000 0.00192 0.00192 1.79637 D89 0.82263 -0.00001 0.00000 0.00206 0.00206 0.82468 D90 -0.00197 0.00000 0.00000 0.00249 0.00249 0.00052 D91 -0.01185 0.00000 0.00000 0.00360 0.00360 -0.00825 D92 -1.81858 0.00000 0.00000 0.00176 0.00176 -1.81682 D93 1.80252 0.00000 0.00000 0.00302 0.00302 1.80553 D94 0.83069 0.00000 0.00000 0.00315 0.00315 0.83384 D95 0.00609 0.00000 0.00000 0.00359 0.00359 0.00968 D96 -0.00378 0.00000 0.00000 0.00470 0.00470 0.00091 D97 -1.81052 0.00001 0.00000 0.00286 0.00286 -1.80766 D98 -2.67100 0.00000 0.00000 0.00136 0.00136 -2.66964 D99 2.64036 -0.00001 0.00000 0.00149 0.00149 2.64186 D100 1.81576 0.00000 0.00000 0.00193 0.00193 1.81769 D101 1.80588 0.00000 0.00000 0.00304 0.00304 1.80892 D102 -0.00085 0.00000 0.00000 0.00120 0.00120 0.00036 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008809 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-1.145070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977774 -0.486245 2.723639 2 6 0 2.115618 1.730874 3.275752 3 8 0 1.638947 0.811964 2.339915 4 8 0 1.861154 2.892785 3.211555 5 8 0 1.591785 -1.444783 2.131118 6 6 0 4.733132 1.505386 2.009204 7 6 0 4.639549 -0.004711 1.634007 8 1 0 3.881999 2.059750 1.645249 9 1 0 5.603391 1.928927 1.519310 10 1 0 3.740689 -0.222231 1.078189 11 1 0 5.468558 -0.248902 0.978376 12 6 0 5.584242 -0.539187 3.883762 13 1 0 5.956053 -1.276105 4.569584 14 6 0 5.668431 0.814735 4.220059 15 1 0 6.103727 1.097801 5.159230 16 6 0 4.778793 -0.915545 2.841377 17 1 0 4.566450 -1.954871 2.673596 18 6 0 4.942776 1.724827 3.497417 19 1 0 4.858180 2.739180 3.840013 20 6 0 2.862252 -0.362792 3.905531 21 1 0 2.979550 -1.188626 4.565027 22 6 0 2.945121 0.967296 4.236530 23 1 0 3.139218 1.369461 5.201521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288984 0.000000 3 O 1.395490 1.395494 0.000000 4 O 3.416065 1.191180 2.266925 0.000000 5 O 1.191161 3.416048 2.266876 4.478213 0.000000 6 C 3.474048 2.916568 3.188132 3.408633 4.311197 7 C 2.916200 3.475314 3.188868 4.313191 3.407315 8 H 3.357244 2.426273 2.659100 2.689065 4.214605 9 H 4.519797 3.910099 4.199740 4.218655 5.277235 10 H 2.425918 3.359279 2.660607 4.217490 2.687206 11 H 3.909968 4.521023 4.200612 5.279265 4.217619 12 C 3.788838 4.189773 4.446844 5.108000 4.453265 13 H 4.456243 5.046273 5.288560 5.999340 5.002140 14 C 4.189603 3.788603 4.446538 4.453171 5.107655 15 H 5.046265 4.455702 5.288147 5.001482 5.999317 16 C 2.836172 3.779513 3.618617 4.811759 3.307806 17 H 2.976678 4.466977 4.041904 5.577435 3.066447 18 C 3.778731 2.835841 3.617792 3.307904 4.810648 19 H 4.466138 2.976023 4.040781 3.066058 5.576306 20 C 1.481354 2.310308 2.308177 3.476000 2.435843 21 H 2.210793 3.306371 3.278826 4.443041 2.813436 22 C 2.310277 1.481290 2.308110 2.435788 3.475975 23 H 3.306432 2.210648 3.278781 2.813171 4.443184 6 7 8 9 10 6 C 0.000000 7 C 1.558821 0.000000 8 H 1.078986 2.199092 0.000000 9 H 1.084773 2.163585 1.730944 0.000000 10 H 2.199181 1.078981 2.355625 2.879537 0.000000 11 H 2.163558 1.084775 2.879542 2.248050 1.730955 12 C 2.901488 2.497900 3.829235 3.417980 3.372000 13 H 3.973383 3.459370 4.897077 4.438556 4.267122 14 C 2.497932 2.901337 3.372099 2.922277 3.829209 15 H 3.459380 3.973228 4.267256 3.766978 4.897073 16 C 2.560372 1.518799 3.329767 3.243277 2.160365 17 H 3.527403 2.211156 4.200375 4.182285 2.495845 18 C 1.518842 2.560380 2.160543 2.095466 3.329972 19 H 2.211276 3.527491 2.496305 2.568562 4.200763 20 C 3.253665 2.906343 3.466622 4.296495 2.963995 21 H 4.106699 3.570452 4.459985 5.087245 3.697470 22 C 2.906459 3.254076 2.964107 3.921023 3.467423 23 H 3.570704 4.106884 3.698012 4.465852 4.460619 11 12 13 14 15 11 H 0.000000 12 C 2.922142 0.000000 13 H 3.766905 1.073147 0.000000 14 C 3.417569 1.397600 2.139277 0.000000 15 H 4.438083 2.139255 2.450494 1.073149 0.000000 16 C 2.095462 1.370021 2.121943 2.384552 3.343867 17 H 2.568637 2.122396 2.446731 3.358069 4.226157 18 C 3.243088 2.384638 3.343930 1.370057 2.121931 19 H 4.182123 3.358089 4.226123 2.122365 2.446598 20 C 3.920974 2.727786 3.293435 3.059434 3.769914 21 H 4.465681 2.769532 2.977791 3.370836 3.916797 22 C 4.296794 3.059231 3.769548 2.727630 3.293204 23 H 5.087227 3.370099 3.915728 2.769099 2.977230 16 17 18 19 20 16 C 0.000000 17 H 1.073982 0.000000 18 C 2.725591 3.789522 0.000000 19 H 3.789537 4.845590 1.073983 0.000000 20 C 2.260772 2.637550 2.975447 3.689206 0.000000 21 H 2.506555 2.585129 3.671819 4.413904 1.063342 22 C 2.975550 3.689245 2.260700 2.637535 1.373158 23 H 3.671476 4.413454 2.506607 2.585472 2.181055 21 22 23 21 H 0.000000 22 C 2.181077 0.000000 23 H 2.640914 1.063305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437249 1.144909 -0.205236 2 6 0 -1.438371 -1.144074 -0.204947 3 8 0 -1.967053 0.000755 0.392771 4 8 0 -1.818208 -2.238475 0.072393 5 8 0 -1.815758 2.239737 0.072158 6 6 0 0.940818 -0.778755 1.441982 7 6 0 0.942021 0.780065 1.441028 8 1 0 -0.011516 -1.176165 1.757158 9 1 0 1.669066 -1.123507 2.168297 10 1 0 -0.009606 1.179459 1.755815 11 1 0 1.670958 1.124542 2.166785 12 6 0 2.298062 0.697291 -0.655113 13 1 0 2.852735 1.222893 -1.408589 14 6 0 2.297246 -0.700308 -0.654113 15 1 0 2.851362 -1.227600 -1.406820 16 6 0 1.373372 1.362315 0.106235 17 1 0 1.244189 2.422316 -0.008426 18 6 0 1.371618 -1.363274 0.107954 19 1 0 1.241286 -2.423272 -0.005439 20 6 0 -0.385795 0.686358 -1.142565 21 1 0 -0.075942 1.319874 -1.938393 22 6 0 -0.386335 -0.686800 -1.142146 23 1 0 -0.076712 -1.321039 -1.937440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022521 0.9009387 0.6866283 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2989855844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591212 A.U. after 11 cycles Convg = 0.3989D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004488 -0.000005855 -0.000025829 2 6 -0.000032293 0.000058505 -0.000031554 3 8 -0.000030789 0.000016943 -0.000034766 4 8 0.000007675 -0.000014371 -0.000011813 5 8 -0.000013580 -0.000020138 -0.000009006 6 6 -0.000012938 0.000002060 -0.000000171 7 6 0.000003300 0.000007922 -0.000005255 8 1 -0.000001986 0.000003820 0.000019629 9 1 0.000001085 -0.000003267 0.000000832 10 1 0.000000266 0.000000329 0.000001938 11 1 0.000000669 -0.000004019 0.000001416 12 6 0.000017309 0.000026904 -0.000005594 13 1 -0.000003423 0.000000873 0.000001313 14 6 -0.000003083 -0.000008542 0.000004676 15 1 -0.000004174 -0.000000134 0.000002258 16 6 -0.000023047 -0.000025189 -0.000006660 17 1 0.000005585 0.000000309 0.000007158 18 6 0.000003750 -0.000005566 0.000003667 19 1 -0.000001910 -0.000001354 -0.000006379 20 6 0.000035414 0.000001854 0.000059082 21 1 0.000005688 0.000015188 -0.000020223 22 6 0.000050518 -0.000045035 0.000048942 23 1 0.000000451 -0.000001239 0.000006340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059082 RMS 0.000019203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069759 RMS 0.000008464 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 50 52 53 54 55 56 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04186 0.00000 0.00217 0.00390 0.00683 Eigenvalues --- 0.00946 0.01059 0.01140 0.01356 0.01486 Eigenvalues --- 0.01551 0.01675 0.02100 0.02344 0.02455 Eigenvalues --- 0.02753 0.03386 0.03531 0.03588 0.04303 Eigenvalues --- 0.04609 0.05095 0.05374 0.06240 0.06385 Eigenvalues --- 0.07185 0.07459 0.08490 0.08736 0.09686 Eigenvalues --- 0.13195 0.14276 0.14364 0.14438 0.17238 Eigenvalues --- 0.18555 0.20029 0.20765 0.21149 0.22654 Eigenvalues --- 0.24080 0.25024 0.27171 0.29251 0.30696 Eigenvalues --- 0.30832 0.31712 0.32857 0.33730 0.39715 Eigenvalues --- 0.40157 0.40245 0.40447 0.40867 0.43062 Eigenvalues --- 0.44402 0.49596 0.52258 0.58032 0.78003 Eigenvalues --- 0.84436 0.94078 1.71886 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R23 1 -0.42017 -0.41152 -0.28471 -0.26521 -0.20659 R27 D99 D87 D98 D57 1 -0.20421 0.12406 -0.12389 0.12342 0.11909 RFO step: Lambda0=7.695559294D-10 Lambda=-3.10790991D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.05980301 RMS(Int)= 0.00289670 Iteration 2 RMS(Cart)= 0.00230219 RMS(Int)= 0.00120970 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00120969 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00003 0.00000 0.00382 0.00333 2.64042 R2 2.25097 0.00003 0.00000 -0.00005 -0.00005 2.25091 R3 2.79935 0.00006 0.00000 0.01120 0.01065 2.81000 R4 2.63710 0.00003 0.00000 0.00262 0.00280 2.63990 R5 2.25100 -0.00001 0.00000 -0.00073 0.00134 2.25234 R6 4.58499 -0.00001 0.00000 -0.12301 -0.12167 4.46332 R7 2.79923 0.00007 0.00000 0.01448 0.01557 2.81480 R8 5.08160 0.00000 0.00000 0.06859 0.06879 5.15039 R9 2.03899 0.00000 0.00000 -0.00230 -0.00112 2.03787 R10 2.04992 0.00000 0.00000 -0.00070 -0.00070 2.04923 R11 2.87020 0.00000 0.00000 0.00160 0.00269 2.87289 R12 2.03898 0.00000 0.00000 0.00117 0.00117 2.04015 R13 2.04993 0.00000 0.00000 0.00029 0.00029 2.05022 R14 2.87011 0.00000 0.00000 0.00049 0.00049 2.87060 R15 5.60135 0.00000 0.00000 -0.10896 -0.11274 5.48861 R16 2.02795 0.00000 0.00000 0.00009 0.00009 2.02805 R17 2.64108 -0.00001 0.00000 0.00169 0.00291 2.64399 R18 2.58896 0.00001 0.00000 -0.00207 -0.00185 2.58711 R19 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02794 R20 2.58903 0.00000 0.00000 -0.00210 -0.00115 2.58789 R21 2.02953 0.00000 0.00000 -0.00071 0.00047 2.03000 R22 4.27224 0.00000 0.00000 0.00995 0.00871 4.28095 R23 4.73670 -0.00001 0.00000 -0.06047 -0.05998 4.67672 R24 4.98425 0.00000 0.00000 0.00923 0.00910 4.99335 R25 2.02953 0.00000 0.00000 0.00001 0.00056 2.03010 R26 4.27210 0.00000 0.00000 -0.00292 -0.00438 4.26772 R27 4.73680 0.00000 0.00000 0.03697 0.03742 4.77422 R28 4.98422 0.00000 0.00000 0.00019 0.00041 4.98463 R29 2.00943 -0.00002 0.00000 -0.00308 -0.00248 2.00694 R30 2.59489 -0.00001 0.00000 -0.00513 -0.00611 2.58878 R31 2.00936 0.00001 0.00000 0.00051 0.00110 2.01045 A1 2.13312 0.00000 0.00000 -0.00150 -0.00126 2.13186 A2 1.86171 0.00001 0.00000 0.00331 0.00279 1.86450 A3 2.28818 0.00000 0.00000 -0.00174 -0.00148 2.28670 A4 2.13317 0.00000 0.00000 0.00150 0.00309 2.13626 A5 1.45782 0.00000 0.00000 -0.11211 -0.11163 1.34619 A6 1.86169 0.00000 0.00000 -0.00156 -0.00273 1.85896 A7 2.28816 0.00000 0.00000 -0.00002 -0.00047 2.28768 A8 1.92329 -0.00001 0.00000 -0.00138 -0.00051 1.92279 A9 1.85449 0.00000 0.00000 0.00164 0.00274 1.85722 A10 1.94460 0.00000 0.00000 -0.00213 -0.00497 1.93963 A11 1.84976 0.00000 0.00000 0.00256 0.00355 1.85331 A12 1.85451 0.00000 0.00000 0.00178 0.00177 1.85628 A13 1.94441 0.00000 0.00000 -0.00538 -0.00538 1.93903 A14 1.84980 -0.00001 0.00000 -0.00048 -0.00048 1.84932 A15 1.85247 0.00001 0.00000 0.06297 0.06044 1.91291 A16 2.15975 0.00001 0.00000 0.00871 0.00314 2.16290 A17 0.88594 0.00001 0.00000 0.00968 0.00999 0.89593 A18 1.33366 0.00000 0.00000 0.04284 0.04407 1.37773 A19 2.08355 0.00000 0.00000 -0.00258 -0.00283 2.08072 A20 2.09589 0.00000 0.00000 -0.00059 -0.00050 2.09539 A21 2.07672 0.00001 0.00000 0.00221 0.00219 2.07891 A22 2.08351 0.00000 0.00000 0.00026 -0.00030 2.08322 A23 2.07680 0.00000 0.00000 0.00064 0.00123 2.07804 A24 2.09581 0.00000 0.00000 -0.00250 -0.00281 2.09300 A25 2.08747 0.00000 0.00000 -0.00935 -0.00972 2.07776 A26 2.02421 0.00000 0.00000 0.00824 0.00833 2.03254 A27 1.72120 0.00001 0.00000 -0.00792 -0.00732 1.71388 A28 2.14859 0.00000 0.00000 -0.00995 -0.01094 2.13765 A29 2.09549 0.00000 0.00000 -0.00023 0.00016 2.09565 A30 1.64395 -0.00001 0.00000 0.01034 0.00924 1.65319 A31 1.49947 0.00000 0.00000 0.03978 0.04015 1.53962 A32 1.43041 0.00000 0.00000 -0.02858 -0.02815 1.40226 A33 2.08742 0.00000 0.00000 0.01177 0.01283 2.10025 A34 2.02433 0.00000 0.00000 -0.00658 -0.00691 2.01742 A35 1.72133 0.00000 0.00000 -0.00628 -0.00654 1.71479 A36 2.14878 0.00000 0.00000 -0.00299 -0.00454 2.14424 A37 2.09538 0.00000 0.00000 0.00076 0.00033 2.09571 A38 1.64385 0.00000 0.00000 -0.00941 -0.01083 1.63302 A39 1.49907 0.00000 0.00000 -0.03756 -0.03779 1.46128 A40 1.43070 0.00000 0.00000 0.02805 0.02856 1.45925 A41 1.68126 0.00000 0.00000 0.02644 0.02612 1.70738 A42 1.53362 0.00000 0.00000 0.05260 0.05256 1.58617 A43 2.08975 0.00000 0.00000 -0.00106 -0.00160 2.08815 A44 1.88502 0.00000 0.00000 -0.00220 -0.00180 1.88322 A45 1.87458 0.00000 0.00000 0.01297 0.01142 1.88600 A46 1.31772 0.00000 0.00000 -0.05994 -0.05899 1.25873 A47 2.28933 0.00000 0.00000 0.01124 0.00807 2.29740 A48 2.20946 0.00000 0.00000 0.00494 0.00535 2.21480 A49 1.68106 0.00000 0.00000 -0.02710 -0.02876 1.65230 A50 1.53315 0.00000 0.00000 -0.05183 -0.05266 1.48049 A51 1.88512 0.00000 0.00000 0.00235 0.00245 1.88757 A52 2.08966 0.00000 0.00000 0.00207 0.00181 2.09147 A53 0.81122 0.00000 0.00000 0.01603 0.01606 0.82728 A54 0.91691 0.00000 0.00000 0.01694 0.01688 0.93378 A55 1.73690 0.00000 0.00000 -0.07460 -0.07439 1.66252 A56 2.20967 0.00000 0.00000 0.07300 0.07212 2.28180 A57 1.87454 0.00000 0.00000 -0.01076 -0.01148 1.86306 A58 2.28930 0.00000 0.00000 -0.01020 -0.01251 2.27679 A59 1.31806 0.00000 0.00000 0.04439 0.04510 1.36316 A60 2.20948 0.00000 0.00000 0.00120 0.00174 2.21122 D1 3.04234 0.00000 0.00000 0.00767 0.00863 3.05097 D2 -0.11734 0.00000 0.00000 0.01137 0.01132 -0.10602 D3 -1.86076 0.00000 0.00000 -0.04711 -0.04526 -1.90602 D4 -2.24904 0.00000 0.00000 -0.05648 -0.05434 -2.30339 D5 2.77832 0.00000 0.00000 -0.01862 -0.01756 2.76076 D6 0.07028 0.00000 0.00000 -0.02337 -0.02301 0.04727 D7 1.26053 0.00000 0.00000 -0.04295 -0.04223 1.21830 D8 0.87225 0.00000 0.00000 -0.05232 -0.05132 0.82093 D9 -0.38357 0.00000 0.00000 -0.01445 -0.01453 -0.39811 D10 -3.09161 0.00000 0.00000 -0.01920 -0.01998 -3.11159 D11 -3.04193 0.00000 0.00000 -0.00090 -0.00204 -3.04396 D12 1.75744 -0.00001 0.00000 -0.03397 -0.03659 1.72084 D13 0.11753 0.00000 0.00000 0.00354 0.00313 0.12066 D14 -1.76978 0.00000 0.00000 -0.13093 -0.13531 -1.90509 D15 1.86014 0.00000 0.00000 -0.04041 -0.04099 1.81914 D16 2.24831 0.00000 0.00000 -0.05044 -0.05120 2.19712 D17 -0.07081 0.00000 0.00000 -0.01882 -0.01820 -0.08901 D18 -2.77892 0.00000 0.00000 -0.03058 -0.03114 -2.81006 D19 -1.26140 0.00000 0.00000 -0.03544 -0.03526 -1.29666 D20 -0.87323 0.00000 0.00000 -0.04547 -0.04546 -0.91869 D21 3.09083 0.00000 0.00000 -0.01385 -0.01246 3.07837 D22 0.38273 0.00000 0.00000 -0.02562 -0.02541 0.35733 D23 -2.78032 0.00000 0.00000 0.09686 0.09999 -2.68034 D24 -2.40159 0.00000 0.00000 0.14765 0.14455 -2.25705 D25 -2.73757 0.00000 0.00000 0.02610 0.02658 -2.71099 D26 -0.77337 0.00000 0.00000 0.09976 0.10324 -0.67013 D27 -0.39464 0.00000 0.00000 0.15054 0.14780 -0.24684 D28 -0.73062 0.00000 0.00000 0.02899 0.02984 -0.70078 D29 2.77839 0.00000 0.00000 -0.08229 -0.08369 2.69470 D30 -0.77169 0.00000 0.00000 -0.06711 -0.06749 -0.83918 D31 1.03568 0.00000 0.00000 -0.07039 -0.07009 0.96559 D32 0.93196 0.00000 0.00000 -0.03638 -0.03725 0.89471 D33 -1.49492 0.00000 0.00000 -0.07995 -0.08094 -1.57586 D34 1.23818 0.00000 0.00000 -0.06477 -0.06473 1.17345 D35 3.04555 0.00000 0.00000 -0.06805 -0.06733 2.97822 D36 2.94184 0.00000 0.00000 -0.03405 -0.03450 2.90734 D37 -2.77878 0.00000 0.00000 -0.06127 -0.06077 -2.83954 D38 0.77119 0.00000 0.00000 -0.05792 -0.05783 0.71337 D39 -1.03601 0.00000 0.00000 -0.05624 -0.05670 -1.09271 D40 -0.93189 0.00000 0.00000 -0.02021 -0.02035 -0.95223 D41 1.49458 0.00000 0.00000 -0.06041 -0.05991 1.43467 D42 -1.23864 0.00000 0.00000 -0.05706 -0.05697 -1.29560 D43 -3.04584 0.00000 0.00000 -0.05538 -0.05584 -3.10168 D44 -2.94171 0.00000 0.00000 -0.01935 -0.01949 -2.96120 D45 -2.16646 -0.00001 0.00000 0.09450 0.09205 -2.07440 D46 -1.63552 -0.00001 0.00000 0.08634 0.08419 -1.55133 D47 2.28393 -0.00001 0.00000 0.04067 0.04045 2.32437 D48 -1.35784 0.00000 0.00000 0.02951 0.02737 -1.33047 D49 0.61333 0.00000 0.00000 -0.03203 -0.03093 0.58241 D50 1.14427 0.00000 0.00000 -0.04019 -0.03879 1.10548 D51 -1.21947 0.00000 0.00000 -0.08586 -0.08254 -1.30200 D52 1.42195 0.00000 0.00000 -0.09703 -0.09561 1.32634 D53 0.00006 0.00000 0.00000 0.01880 0.01882 0.01887 D54 -2.89403 0.00000 0.00000 0.02636 0.02750 -2.86653 D55 2.89433 0.00000 0.00000 0.01445 0.01366 2.90799 D56 0.00024 0.00000 0.00000 0.02201 0.02234 0.02258 D57 -2.78111 0.00000 0.00000 -0.00234 -0.00241 -2.78352 D58 -0.06470 0.00000 0.00000 -0.00398 -0.00366 -0.06836 D59 1.71517 0.00000 0.00000 0.00259 0.00260 1.71777 D60 1.30123 0.00000 0.00000 -0.01330 -0.01239 1.28884 D61 0.60959 0.00001 0.00000 0.00232 0.00312 0.61271 D62 -2.95718 0.00001 0.00000 0.00069 0.00188 -2.95531 D63 -1.17732 0.00000 0.00000 0.00726 0.00814 -1.16918 D64 -1.59126 0.00001 0.00000 -0.00863 -0.00685 -1.59811 D65 -0.60978 0.00000 0.00000 0.01372 0.01336 -0.59642 D66 2.95705 0.00000 0.00000 -0.00051 -0.00206 2.95499 D67 1.17721 0.00000 0.00000 0.00311 0.00163 1.17884 D68 1.59102 0.00000 0.00000 -0.01046 -0.01252 1.57849 D69 2.78109 0.00000 0.00000 0.02094 0.02172 2.80282 D70 0.06474 0.00000 0.00000 0.00671 0.00630 0.07104 D71 -1.71510 0.00000 0.00000 0.01033 0.00999 -1.70511 D72 -1.30130 0.00000 0.00000 -0.00324 -0.00415 -1.30545 D73 0.84052 0.00000 0.00000 -0.06712 -0.06716 0.77335 D74 -1.09926 0.00000 0.00000 -0.07789 -0.07842 -1.17768 D75 2.94892 -0.00001 0.00000 -0.07584 -0.07643 2.87249 D76 1.00914 -0.00001 0.00000 -0.08660 -0.08769 0.92146 D77 -0.84144 0.00000 0.00000 -0.06324 -0.06171 -0.90316 D78 -0.41371 0.00000 0.00000 0.01659 0.01642 -0.39729 D79 1.09835 0.00000 0.00000 -0.07357 -0.07212 1.02623 D80 -2.94980 0.00000 0.00000 -0.07214 -0.07144 -3.02124 D81 -2.52206 0.00000 0.00000 0.00769 0.00669 -2.51537 D82 -1.01000 0.00000 0.00000 -0.08247 -0.08185 -1.09185 D83 0.00032 0.00000 0.00000 0.02560 0.02496 0.02528 D84 -0.97137 0.00000 0.00000 0.05669 0.05669 -0.91467 D85 -1.79553 0.00000 0.00000 0.05948 0.06079 -1.73475 D86 -1.80430 0.00000 0.00000 0.10321 0.10339 -1.70091 D87 2.67032 0.00000 0.00000 0.03870 0.03909 2.70940 D88 1.79637 0.00000 0.00000 0.05968 0.05841 1.85478 D89 0.82468 0.00000 0.00000 0.09077 0.09014 0.91482 D90 0.00052 0.00000 0.00000 0.09357 0.09423 0.09475 D91 -0.00825 0.00000 0.00000 0.13730 0.13684 0.12859 D92 -1.81682 0.00000 0.00000 0.07279 0.07253 -1.74428 D93 1.80553 0.00000 0.00000 0.10504 0.10438 1.90992 D94 0.83384 0.00000 0.00000 0.13613 0.13611 0.96996 D95 0.00968 0.00000 0.00000 0.13893 0.14020 0.14988 D96 0.00091 0.00000 0.00000 0.18266 0.18281 0.18372 D97 -1.80766 0.00000 0.00000 0.11815 0.11851 -1.68915 D98 -2.66964 0.00000 0.00000 0.02254 0.02143 -2.64821 D99 2.64186 0.00000 0.00000 0.05363 0.05316 2.69502 D100 1.81769 0.00000 0.00000 0.05643 0.05726 1.87495 D101 1.80892 0.00000 0.00000 0.10016 0.09986 1.90878 D102 0.00036 0.00000 0.00000 0.03565 0.03556 0.03591 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.260470 0.001800 NO RMS Displacement 0.060204 0.001200 NO Predicted change in Energy=-5.224341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983646 -0.408390 2.668632 2 6 0 2.123654 1.775891 3.346175 3 8 0 1.647334 0.911591 2.357420 4 8 0 1.874881 2.941522 3.349389 5 8 0 1.604165 -1.329810 2.016116 6 6 0 4.675883 1.466084 1.989509 7 6 0 4.681874 -0.060466 1.636262 8 1 0 3.768876 1.947616 1.660273 9 1 0 5.489071 1.948865 1.458870 10 1 0 3.823079 -0.335683 1.042741 11 1 0 5.554745 -0.276633 1.029272 12 6 0 5.591930 -0.530007 3.906189 13 1 0 5.955994 -1.243477 4.620452 14 6 0 5.666619 0.834757 4.205244 15 1 0 6.102099 1.146552 5.135176 16 6 0 4.800753 -0.941997 2.867644 17 1 0 4.594713 -1.987214 2.729664 18 6 0 4.925210 1.718933 3.467721 19 1 0 4.833501 2.741009 3.785574 20 6 0 2.855872 -0.358147 3.871891 21 1 0 2.950733 -1.217878 4.488142 22 6 0 2.956742 0.950435 4.264479 23 1 0 3.176014 1.305438 5.243125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291234 0.000000 3 O 1.397250 1.396973 0.000000 4 O 3.420113 1.191887 2.270772 0.000000 5 O 1.191133 3.418231 2.267648 4.482765 0.000000 6 C 3.350075 2.906956 3.100795 3.445548 4.153695 7 C 2.909859 3.583364 3.267016 4.452634 3.350794 8 H 3.123236 2.361887 2.461768 2.725469 3.943871 9 H 4.394108 3.862366 4.079495 4.197834 5.113974 10 H 2.456079 3.557050 2.831597 4.456028 2.619032 11 H 3.931617 4.620961 4.294614 5.411180 4.205963 12 C 3.816550 4.202347 4.476241 5.116444 4.484900 13 H 4.504056 5.042538 5.322610 5.982082 5.072320 14 C 4.179819 3.765147 4.424366 4.421338 5.097173 15 H 5.046122 4.407337 5.255100 4.927507 6.007688 16 C 2.874098 3.844836 3.693260 4.886157 3.330717 17 H 3.051899 4.543917 4.150745 5.663391 3.143996 18 C 3.717102 2.804770 3.553737 3.288349 4.736173 19 H 4.391805 2.909947 3.941834 2.997315 5.489186 20 C 1.486989 2.316601 2.316554 3.481835 2.440246 21 H 2.213853 3.309200 3.282296 4.444640 2.817212 22 C 2.310855 1.489528 2.313641 2.443817 3.476222 23 H 3.314659 2.219731 3.289266 2.820630 4.452957 6 7 8 9 10 6 C 0.000000 7 C 1.566900 0.000000 8 H 1.078392 2.206022 0.000000 9 H 1.084403 2.172659 1.731946 0.000000 10 H 2.206810 1.079602 2.365954 2.857946 0.000000 11 H 2.175205 1.084928 2.921434 2.267534 1.732724 12 C 2.914993 2.490229 3.808711 3.484933 3.371340 13 H 3.987765 3.453735 4.871264 4.517152 4.263031 14 C 2.507911 2.893236 3.364040 2.969063 3.843176 15 H 3.468634 3.964383 4.261524 3.812445 4.913144 16 C 2.566237 1.519056 3.297329 3.288694 2.157252 17 H 3.532660 2.217089 4.160347 4.231727 2.483683 18 C 1.520266 2.565095 2.157840 2.099117 3.364026 19 H 2.208195 3.534231 2.505953 2.543780 4.243833 20 C 3.191179 2.901884 3.322856 4.251907 2.989997 21 H 4.052526 3.531243 4.322795 5.064377 3.661973 22 C 2.897728 3.302352 2.904448 3.909092 3.575505 23 H 3.586284 4.140383 3.687914 4.481609 4.555788 11 12 13 14 15 11 H 0.000000 12 C 2.888292 0.000000 13 H 3.740636 1.073197 0.000000 14 C 3.366675 1.399140 2.138969 0.000000 15 H 4.379898 2.140452 2.449189 1.073141 0.000000 16 C 2.095429 1.369040 2.120803 2.386578 3.346228 17 H 2.595974 2.121816 2.445671 3.360036 4.228380 18 C 3.213197 2.386316 3.341732 1.369451 2.119692 19 H 4.150127 3.359956 4.222929 2.122264 2.443984 20 C 3.920591 2.741664 3.309820 3.071554 3.794470 21 H 4.430644 2.790656 3.008281 3.416048 3.992530 22 C 4.326879 3.043731 3.733026 2.712992 3.269534 23 H 5.090959 3.315555 3.822692 2.738951 2.932384 16 17 18 19 20 16 C 0.000000 17 H 1.074230 0.000000 18 C 2.730592 3.793347 0.000000 19 H 3.795813 4.850573 1.074281 0.000000 20 C 2.265381 2.642368 2.959692 3.677395 0.000000 21 H 2.474813 2.527211 3.683026 4.439730 1.062027 22 C 2.988783 3.697079 2.258380 2.637751 1.369923 23 H 3.651527 4.378556 2.526406 2.632980 2.179516 21 22 23 21 H 0.000000 22 C 2.179827 0.000000 23 H 2.643459 1.063887 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360468 1.199022 -0.223626 2 6 0 -1.511409 -1.087034 -0.193352 3 8 0 -1.969330 0.098912 0.385763 4 8 0 -1.960402 -2.153036 0.094122 5 8 0 -1.663508 2.319599 0.043341 6 6 0 0.821828 -0.676987 1.491361 7 6 0 1.046377 0.869606 1.378204 8 1 0 -0.195436 -0.913224 1.760238 9 1 0 1.446917 -1.061507 2.289696 10 1 0 0.171022 1.422914 1.683398 11 1 0 1.842483 1.159004 2.056092 12 6 0 2.356152 0.475705 -0.702799 13 1 0 2.944585 0.873917 -1.507116 14 6 0 2.230725 -0.911470 -0.570105 15 1 0 2.738466 -1.554373 -1.263291 16 6 0 1.504021 1.291084 -0.007599 17 1 0 1.469023 2.342728 -0.223909 18 6 0 1.241442 -1.416359 0.231020 19 1 0 1.018041 -2.467005 0.213292 20 6 0 -0.340350 0.661187 -1.162363 21 1 0 -0.002398 1.261167 -1.970889 22 6 0 -0.416256 -0.706209 -1.128395 23 1 0 -0.119143 -1.378690 -1.897388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026716 0.9015056 0.6860801 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1312801115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603199316 A.U. after 15 cycles Convg = 0.8199D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049214 0.000401259 0.002046029 2 6 0.001565774 -0.001134403 0.002313247 3 8 0.000265052 0.000029278 0.002118346 4 8 0.000163749 -0.002573922 0.000073088 5 8 0.000070962 0.000307015 0.000119859 6 6 0.000612829 -0.003397188 0.000611217 7 6 -0.000943609 0.002424237 0.000326348 8 1 0.001324798 -0.000789872 -0.001585033 9 1 0.000179709 -0.000611151 -0.000261763 10 1 0.000009227 0.000422328 0.000103073 11 1 0.000150441 0.000911125 0.000035600 12 6 -0.000934637 -0.000696853 0.000555487 13 1 0.000423189 0.000011243 -0.000055102 14 6 -0.000193409 -0.000209972 -0.000772127 15 1 0.000203675 -0.000023409 -0.000087693 16 6 0.001791960 0.001918096 -0.000302819 17 1 0.000196612 0.000405853 -0.000444306 18 6 0.001204846 0.000526409 -0.000509997 19 1 -0.000181864 -0.000192624 0.000439565 20 6 -0.003241521 -0.000802940 -0.002449001 21 1 -0.000214182 -0.000524706 0.000844385 22 6 -0.003079468 0.003541501 -0.002550876 23 1 -0.000423346 0.000058696 -0.000567527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541501 RMS 0.001267618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003863213 RMS 0.001019289 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 24 29 39 42 43 46 47 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04209 0.00073 0.00314 0.00470 0.00661 Eigenvalues --- 0.00913 0.01015 0.01144 0.01343 0.01503 Eigenvalues --- 0.01547 0.01673 0.02090 0.02290 0.02499 Eigenvalues --- 0.02774 0.03380 0.03532 0.03588 0.04333 Eigenvalues --- 0.04584 0.05060 0.05365 0.06227 0.06384 Eigenvalues --- 0.07197 0.07491 0.08466 0.08703 0.09677 Eigenvalues --- 0.13189 0.14175 0.14320 0.14370 0.17267 Eigenvalues --- 0.18611 0.20026 0.20739 0.21123 0.22631 Eigenvalues --- 0.24014 0.25043 0.27234 0.29197 0.30673 Eigenvalues --- 0.30886 0.31761 0.32885 0.33856 0.39714 Eigenvalues --- 0.40153 0.40244 0.40444 0.40864 0.43053 Eigenvalues --- 0.44311 0.49472 0.52289 0.58039 0.77809 Eigenvalues --- 0.84602 0.94059 1.72098 Eigenvectors required to have negative eigenvalues: R22 R26 R28 R24 R27 1 -0.42560 -0.41235 -0.28863 -0.27446 -0.22160 R23 D98 D99 D38 D87 1 -0.21980 0.11874 0.11868 0.11695 -0.11693 RFO step: Lambda0=8.679138152D-06 Lambda=-7.44938297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03302895 RMS(Int)= 0.00086407 Iteration 2 RMS(Cart)= 0.00068840 RMS(Int)= 0.00034730 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 -0.00248 0.00000 -0.00238 -0.00270 2.63772 R2 2.25091 -0.00033 0.00000 0.00003 0.00003 2.25094 R3 2.81000 -0.00321 0.00000 -0.01027 -0.01050 2.79951 R4 2.63990 -0.00240 0.00000 -0.00394 -0.00393 2.63596 R5 2.25234 -0.00271 0.00000 -0.00255 -0.00230 2.25004 R6 4.46332 0.00116 0.00000 0.10591 0.10618 4.56950 R7 2.81480 -0.00386 0.00000 -0.01745 -0.01710 2.79770 R8 5.15039 0.00101 0.00000 0.01176 0.01200 5.16239 R9 2.03787 0.00121 0.00000 -0.00007 0.00027 2.03814 R10 2.04923 -0.00001 0.00000 0.00041 0.00041 2.04963 R11 2.87289 0.00086 0.00000 -0.00247 -0.00227 2.87062 R12 2.04015 -0.00017 0.00000 -0.00080 -0.00080 2.03935 R13 2.05022 -0.00008 0.00000 -0.00015 -0.00015 2.05006 R14 2.87060 0.00187 0.00000 -0.00169 -0.00169 2.86891 R15 5.48861 -0.00125 0.00000 0.08346 0.08241 5.57102 R16 2.02805 0.00010 0.00000 -0.00011 -0.00011 2.02794 R17 2.64399 -0.00250 0.00000 -0.00380 -0.00344 2.64055 R18 2.58711 -0.00156 0.00000 0.00124 0.00133 2.58844 R19 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R20 2.58789 -0.00132 0.00000 0.00139 0.00164 2.58953 R21 2.03000 0.00093 0.00000 -0.00121 -0.00085 2.02915 R22 4.28095 -0.00035 0.00000 -0.00032 -0.00069 4.28026 R23 4.67672 0.00140 0.00000 0.04422 0.04434 4.72106 R24 4.99335 -0.00089 0.00000 0.00032 0.00025 4.99360 R25 2.03010 0.00020 0.00000 -0.00073 -0.00068 2.02942 R26 4.26772 0.00070 0.00000 -0.00281 -0.00312 4.26460 R27 4.77422 0.00017 0.00000 -0.02306 -0.02288 4.75133 R28 4.98463 -0.00034 0.00000 -0.00832 -0.00814 4.97649 R29 2.00694 0.00055 0.00000 0.00261 0.00279 2.00973 R30 2.58878 -0.00013 0.00000 0.00752 0.00737 2.59615 R31 2.01045 -0.00061 0.00000 -0.00138 -0.00125 2.00920 A1 2.13186 0.00003 0.00000 0.00017 0.00024 2.13211 A2 1.86450 -0.00029 0.00000 -0.00189 -0.00204 1.86245 A3 2.28670 0.00025 0.00000 0.00167 0.00175 2.28845 A4 2.13626 -0.00098 0.00000 -0.00321 -0.00300 2.13326 A5 1.34619 -0.00108 0.00000 0.05917 0.05924 1.40543 A6 1.85896 0.00065 0.00000 0.00243 0.00220 1.86115 A7 2.28768 0.00033 0.00000 0.00093 0.00092 2.28861 A8 1.92279 0.00023 0.00000 0.00065 0.00093 1.92371 A9 1.85722 0.00000 0.00000 -0.00170 -0.00161 1.85561 A10 1.93963 -0.00083 0.00000 0.00797 0.00718 1.94681 A11 1.85331 0.00026 0.00000 -0.00323 -0.00273 1.85058 A12 1.85628 -0.00016 0.00000 -0.00009 -0.00009 1.85619 A13 1.93903 0.00042 0.00000 0.00305 0.00304 1.94207 A14 1.84932 0.00101 0.00000 0.00183 0.00182 1.85114 A15 1.91291 -0.00014 0.00000 -0.04174 -0.04223 1.87067 A16 2.16290 -0.00055 0.00000 -0.01245 -0.01411 2.14879 A17 0.89593 -0.00113 0.00000 -0.01317 -0.01293 0.88299 A18 1.37773 0.00056 0.00000 -0.03107 -0.03073 1.34700 A19 2.08072 0.00124 0.00000 0.00319 0.00310 2.08382 A20 2.09539 0.00096 0.00000 0.00160 0.00160 2.09699 A21 2.07891 -0.00200 0.00000 -0.00277 -0.00276 2.07615 A22 2.08322 0.00073 0.00000 0.00092 0.00077 2.08398 A23 2.07804 -0.00140 0.00000 -0.00134 -0.00118 2.07686 A24 2.09300 0.00089 0.00000 0.00209 0.00199 2.09500 A25 2.07776 -0.00097 0.00000 0.00743 0.00735 2.08511 A26 2.03254 0.00178 0.00000 -0.00631 -0.00633 2.02621 A27 1.71388 -0.00180 0.00000 0.00331 0.00354 1.71742 A28 2.13765 -0.00145 0.00000 0.00537 0.00509 2.14274 A29 2.09565 -0.00076 0.00000 -0.00100 -0.00085 2.09480 A30 1.65319 0.00217 0.00000 -0.00403 -0.00439 1.64880 A31 1.53962 0.00132 0.00000 -0.02211 -0.02201 1.51761 A32 1.40226 -0.00022 0.00000 0.01700 0.01715 1.41942 A33 2.10025 -0.00103 0.00000 -0.01060 -0.01031 2.08994 A34 2.01742 0.00113 0.00000 0.00593 0.00574 2.02316 A35 1.71479 -0.00044 0.00000 0.00874 0.00867 1.72346 A36 2.14424 -0.00051 0.00000 0.00879 0.00844 2.15269 A37 2.09571 -0.00023 0.00000 -0.00054 -0.00062 2.09510 A38 1.63302 0.00131 0.00000 0.00713 0.00673 1.63975 A39 1.46128 0.00113 0.00000 0.01982 0.01973 1.48101 A40 1.45925 -0.00040 0.00000 -0.01633 -0.01615 1.44310 A41 1.70738 0.00056 0.00000 -0.00979 -0.00992 1.69747 A42 1.58617 -0.00009 0.00000 -0.02417 -0.02424 1.56194 A43 2.08815 -0.00031 0.00000 0.00222 0.00195 2.09010 A44 1.88322 0.00030 0.00000 -0.00017 0.00007 1.88329 A45 1.88600 -0.00188 0.00000 -0.00831 -0.00876 1.87724 A46 1.25873 0.00092 0.00000 0.03635 0.03665 1.29538 A47 2.29740 -0.00149 0.00000 -0.00621 -0.00714 2.29026 A48 2.21480 0.00022 0.00000 -0.00573 -0.00564 2.20916 A49 1.65230 0.00051 0.00000 0.02026 0.01986 1.67216 A50 1.48049 0.00026 0.00000 0.03076 0.03064 1.51113 A51 1.88757 -0.00079 0.00000 -0.00085 -0.00102 1.88655 A52 2.09147 -0.00021 0.00000 -0.00288 -0.00276 2.08871 A53 0.82728 0.00030 0.00000 -0.01050 -0.01059 0.81668 A54 0.93378 0.00052 0.00000 -0.00909 -0.00925 0.92454 A55 1.66252 -0.00207 0.00000 0.03762 0.03779 1.70031 A56 2.28180 0.00056 0.00000 -0.03557 -0.03583 2.24596 A57 1.86306 -0.00096 0.00000 0.00743 0.00724 1.87030 A58 2.27679 -0.00089 0.00000 0.00953 0.00890 2.28569 A59 1.36316 -0.00007 0.00000 -0.02283 -0.02265 1.34051 A60 2.21122 0.00125 0.00000 -0.00259 -0.00252 2.20870 D1 3.05097 0.00112 0.00000 -0.00098 -0.00074 3.05023 D2 -0.10602 0.00070 0.00000 -0.00344 -0.00348 -0.10950 D3 -1.90602 0.00150 0.00000 0.02144 0.02193 -1.88409 D4 -2.30339 0.00136 0.00000 0.02667 0.02729 -2.27610 D5 2.76076 0.00028 0.00000 -0.00079 -0.00051 2.76026 D6 0.04727 -0.00023 0.00000 0.00841 0.00848 0.05575 D7 1.21830 0.00102 0.00000 0.01866 0.01883 1.23713 D8 0.82093 0.00087 0.00000 0.02389 0.02419 0.84512 D9 -0.39811 -0.00020 0.00000 -0.00357 -0.00360 -0.40171 D10 -3.11159 -0.00071 0.00000 0.00562 0.00538 -3.10621 D11 -3.04396 -0.00085 0.00000 0.00375 0.00348 -3.04048 D12 1.72084 -0.00123 0.00000 0.01587 0.01509 1.73593 D13 0.12066 -0.00079 0.00000 -0.00198 -0.00205 0.11861 D14 -1.90509 -0.00135 0.00000 0.06916 0.06771 -1.83738 D15 1.81914 -0.00029 0.00000 0.02302 0.02286 1.84200 D16 2.19712 -0.00028 0.00000 0.02856 0.02843 2.22555 D17 -0.08901 0.00070 0.00000 0.00762 0.00774 -0.08127 D18 -2.81006 -0.00014 0.00000 0.02160 0.02144 -2.78862 D19 -1.29666 -0.00020 0.00000 0.01668 0.01672 -1.27994 D20 -0.91869 -0.00019 0.00000 0.02222 0.02229 -0.89639 D21 3.07837 0.00079 0.00000 0.00128 0.00161 3.07998 D22 0.35733 -0.00005 0.00000 0.01526 0.01530 0.37263 D23 -2.68034 0.00020 0.00000 -0.05258 -0.05165 -2.73199 D24 -2.25705 -0.00054 0.00000 -0.08025 -0.08054 -2.33759 D25 -2.71099 -0.00014 0.00000 -0.01406 -0.01420 -2.72519 D26 -0.67013 0.00009 0.00000 -0.05333 -0.05216 -0.72229 D27 -0.24684 -0.00065 0.00000 -0.08101 -0.08105 -0.32789 D28 -0.70078 -0.00025 0.00000 -0.01482 -0.01471 -0.71549 D29 2.69470 0.00096 0.00000 0.05264 0.05244 2.74714 D30 -0.83918 0.00058 0.00000 0.03876 0.03886 -0.80032 D31 0.96559 -0.00007 0.00000 0.04137 0.04174 1.00733 D32 0.89471 0.00057 0.00000 0.02661 0.02656 0.92127 D33 -1.57586 0.00069 0.00000 0.05281 0.05260 -1.52326 D34 1.17345 0.00031 0.00000 0.03893 0.03902 1.21247 D35 2.97822 -0.00034 0.00000 0.04155 0.04190 3.02012 D36 2.90734 0.00030 0.00000 0.02678 0.02672 2.93406 D37 -2.83954 -0.00011 0.00000 0.03672 0.03688 -2.80267 D38 0.71337 -0.00008 0.00000 0.03674 0.03676 0.75012 D39 -1.09271 0.00113 0.00000 0.03578 0.03565 -1.05706 D40 -0.95223 -0.00020 0.00000 0.01578 0.01574 -0.93649 D41 1.43467 -0.00070 0.00000 0.03429 0.03444 1.46912 D42 -1.29560 -0.00067 0.00000 0.03431 0.03432 -1.26128 D43 -3.10168 0.00054 0.00000 0.03335 0.03322 -3.06846 D44 -2.96120 -0.00079 0.00000 0.01335 0.01331 -2.94790 D45 -2.07440 0.00055 0.00000 -0.04573 -0.04644 -2.12084 D46 -1.55133 0.00045 0.00000 -0.04079 -0.04138 -1.59271 D47 2.32437 -0.00001 0.00000 -0.02279 -0.02275 2.30162 D48 -1.33047 -0.00032 0.00000 -0.01728 -0.01772 -1.34818 D49 0.58241 0.00031 0.00000 0.01576 0.01620 0.59860 D50 1.10548 0.00021 0.00000 0.02070 0.02125 1.12673 D51 -1.30200 -0.00025 0.00000 0.03870 0.03988 -1.26212 D52 1.32634 -0.00056 0.00000 0.04421 0.04491 1.37126 D53 0.01887 -0.00052 0.00000 -0.01266 -0.01265 0.00622 D54 -2.86653 -0.00158 0.00000 -0.02020 -0.01991 -2.88644 D55 2.90799 0.00051 0.00000 -0.00358 -0.00377 2.90421 D56 0.02258 -0.00055 0.00000 -0.01111 -0.01103 0.01155 D57 -2.78352 -0.00111 0.00000 0.00653 0.00650 -2.77702 D58 -0.06836 -0.00054 0.00000 0.00535 0.00543 -0.06293 D59 1.71777 -0.00009 0.00000 0.00353 0.00349 1.72125 D60 1.28884 0.00011 0.00000 0.01208 0.01238 1.30122 D61 0.61271 -0.00217 0.00000 -0.00286 -0.00266 0.61006 D62 -2.95531 -0.00160 0.00000 -0.00404 -0.00373 -2.95903 D63 -1.16918 -0.00116 0.00000 -0.00586 -0.00567 -1.17485 D64 -1.59811 -0.00095 0.00000 0.00269 0.00322 -1.59489 D65 -0.59642 0.00098 0.00000 -0.01133 -0.01136 -0.60778 D66 2.95499 0.00108 0.00000 0.00187 0.00150 2.95649 D67 1.17884 0.00107 0.00000 0.00131 0.00090 1.17973 D68 1.57849 0.00081 0.00000 0.00885 0.00832 1.58681 D69 2.80282 -0.00006 0.00000 -0.01873 -0.01847 2.78434 D70 0.07104 0.00005 0.00000 -0.00553 -0.00562 0.06543 D71 -1.70511 0.00003 0.00000 -0.00609 -0.00622 -1.71133 D72 -1.30545 -0.00022 0.00000 0.00145 0.00120 -1.30425 D73 0.77335 0.00259 0.00000 0.03419 0.03425 0.80761 D74 -1.17768 0.00256 0.00000 0.04066 0.04048 -1.13720 D75 2.87249 0.00174 0.00000 0.04155 0.04148 2.91397 D76 0.92146 0.00171 0.00000 0.04802 0.04771 0.96916 D77 -0.90316 -0.00138 0.00000 0.02579 0.02641 -0.87674 D78 -0.39729 -0.00034 0.00000 -0.00837 -0.00844 -0.40573 D79 1.02623 -0.00223 0.00000 0.03350 0.03403 1.06026 D80 -3.02124 -0.00053 0.00000 0.03375 0.03409 -2.98715 D81 -2.51537 0.00051 0.00000 -0.00041 -0.00077 -2.51613 D82 -1.09185 -0.00138 0.00000 0.04146 0.04171 -1.05014 D83 0.02528 -0.00029 0.00000 -0.00970 -0.00984 0.01545 D84 -0.91467 -0.00040 0.00000 -0.03487 -0.03480 -0.94948 D85 -1.73475 -0.00019 0.00000 -0.03489 -0.03452 -1.76927 D86 -1.70091 0.00048 0.00000 -0.05624 -0.05632 -1.75723 D87 2.70940 0.00012 0.00000 -0.02495 -0.02478 2.68463 D88 1.85478 -0.00032 0.00000 -0.02435 -0.02466 1.83013 D89 0.91482 -0.00043 0.00000 -0.04952 -0.04962 0.86520 D90 0.09475 -0.00022 0.00000 -0.04954 -0.04934 0.04541 D91 0.12859 0.00045 0.00000 -0.07090 -0.07114 0.05745 D92 -1.74428 0.00009 0.00000 -0.03960 -0.03959 -1.78388 D93 1.90992 -0.00105 0.00000 -0.04950 -0.04958 1.86034 D94 0.96996 -0.00116 0.00000 -0.07466 -0.07454 0.89541 D95 0.14988 -0.00095 0.00000 -0.07468 -0.07426 0.07562 D96 0.18372 -0.00027 0.00000 -0.09604 -0.09606 0.08766 D97 -1.68915 -0.00064 0.00000 -0.06474 -0.06452 -1.75367 D98 -2.64821 -0.00068 0.00000 -0.00233 -0.00263 -2.65083 D99 2.69502 -0.00080 0.00000 -0.02749 -0.02759 2.66743 D100 1.87495 -0.00059 0.00000 -0.02751 -0.02731 1.84764 D101 1.90878 0.00009 0.00000 -0.04887 -0.04910 1.85968 D102 0.03591 -0.00027 0.00000 -0.01758 -0.01756 0.01835 Item Value Threshold Converged? Maximum Force 0.003863 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.140768 0.001800 NO RMS Displacement 0.032958 0.001200 NO Predicted change in Energy=-4.276054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976468 -0.449460 2.699920 2 6 0 2.115732 1.751198 3.314473 3 8 0 1.635786 0.859509 2.355167 4 8 0 1.859569 2.913622 3.285400 5 8 0 1.594029 -1.389398 2.076147 6 6 0 4.713169 1.483444 1.998124 7 6 0 4.660293 -0.029618 1.634581 8 1 0 3.839915 2.004040 1.638061 9 1 0 5.563562 1.930203 1.494502 10 1 0 3.777882 -0.272602 1.062801 11 1 0 5.508942 -0.260650 0.999514 12 6 0 5.588406 -0.533513 3.895477 13 1 0 5.960895 -1.259860 4.592109 14 6 0 5.666130 0.824854 4.213748 15 1 0 6.102427 1.123019 5.147765 16 6 0 4.791151 -0.925773 2.853022 17 1 0 4.584605 -1.967913 2.697181 18 6 0 4.932068 1.721516 3.482362 19 1 0 4.842815 2.739475 3.812667 20 6 0 2.857029 -0.361603 3.888003 21 1 0 2.961128 -1.202203 4.531117 22 6 0 2.950057 0.960974 4.247892 23 1 0 3.155332 1.339727 5.219929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289097 0.000000 3 O 1.395822 1.394892 0.000000 4 O 3.415666 1.190670 2.266008 0.000000 5 O 1.191148 3.415987 2.266534 4.477587 0.000000 6 C 3.423181 2.924234 3.160230 3.441732 4.241266 7 C 2.917898 3.531024 3.233795 4.385421 3.383187 8 H 3.258779 2.418076 2.585029 2.731819 4.092840 9 H 4.470243 3.902803 4.161076 4.230130 5.207231 10 H 2.440600 3.453771 2.745990 4.332655 2.653925 11 H 3.924971 4.573887 4.253691 5.349692 4.214231 12 C 3.805590 4.197253 4.465004 5.114602 4.471862 13 H 4.484728 5.048179 5.310574 5.995525 5.041465 14 C 4.186784 3.777849 4.438377 4.440123 5.104337 15 H 5.048582 4.432754 5.274364 4.967545 6.006058 16 C 2.858803 3.812739 3.659428 4.849956 3.322660 17 H 3.017960 4.506458 4.099612 5.621495 3.108682 18 C 3.749790 2.821492 3.588746 3.301539 4.774696 19 H 4.429838 2.943106 3.992945 3.034484 5.533326 20 C 1.481435 2.311361 2.309141 3.476371 2.436053 21 H 2.211212 3.304163 3.277490 4.439060 2.816182 22 C 2.309420 1.480481 2.306514 2.434828 3.475563 23 H 3.307773 2.209262 3.278183 2.810435 4.446252 6 7 8 9 10 6 C 0.000000 7 C 1.557021 0.000000 8 H 1.078535 2.192897 0.000000 9 H 1.084619 2.162502 1.731191 0.000000 10 H 2.198474 1.079176 2.349015 2.868339 0.000000 11 H 2.161560 1.084846 2.884825 2.246738 1.732257 12 C 2.904153 2.495387 3.819990 3.440232 3.371962 13 H 3.976342 3.457171 4.886512 4.464252 4.265705 14 C 2.500174 2.897229 3.370416 2.937110 3.833844 15 H 3.461241 3.968726 4.267690 3.779981 4.902877 16 C 2.557588 1.518162 3.311311 3.255579 2.158295 17 H 3.523787 2.211749 4.177644 4.195247 2.489192 18 C 1.519065 2.560201 2.161959 2.096169 3.341097 19 H 2.210654 3.527783 2.505112 2.558963 4.215264 20 C 3.228173 2.905149 3.409483 4.278616 2.972821 21 H 4.086368 3.556970 4.407043 5.079927 3.682453 22 C 2.905684 3.276519 2.948059 3.918032 3.514515 23 H 3.581555 4.122466 3.706716 4.475158 4.502098 11 12 13 14 15 11 H 0.000000 12 C 2.909875 0.000000 13 H 3.756251 1.073137 0.000000 14 C 3.396222 1.397318 2.139177 0.000000 15 H 4.413021 2.139285 2.450898 1.073147 0.000000 16 C 2.095973 1.369743 2.122343 2.383665 3.344075 17 H 2.578995 2.121564 2.446685 3.356966 4.226465 18 C 3.228978 2.384659 3.343445 1.370319 2.121675 19 H 4.166330 3.357859 4.225200 2.122378 2.445820 20 C 3.922525 2.736792 3.307056 3.066732 3.784668 21 H 4.455344 2.784560 3.000941 3.395102 3.956599 22 C 4.311869 3.052634 3.757092 2.719697 3.282296 23 H 5.090440 3.344106 3.875977 2.753471 2.955932 16 17 18 19 20 16 C 0.000000 17 H 1.073780 0.000000 18 C 2.724714 3.788024 0.000000 19 H 3.789146 4.844634 1.073922 0.000000 20 C 2.265017 2.642501 2.968117 3.683166 0.000000 21 H 2.498279 2.566186 3.678671 4.426482 1.063503 22 C 2.982466 3.695244 2.256730 2.633443 1.373821 23 H 3.662054 4.398586 2.514297 2.605240 2.181178 21 22 23 21 H 0.000000 22 C 2.181667 0.000000 23 H 2.640755 1.063225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403457 1.170666 -0.213990 2 6 0 -1.475454 -1.117228 -0.195982 3 8 0 -1.971537 0.047575 0.389559 4 8 0 -1.891251 -2.196621 0.086361 5 8 0 -1.745043 2.278498 0.059617 6 6 0 0.895953 -0.725718 1.469639 7 6 0 0.996610 0.826881 1.409468 8 1 0 -0.086351 -1.043223 1.781898 9 1 0 1.587090 -1.087746 2.223074 10 1 0 0.077826 1.299267 1.721414 11 1 0 1.759205 1.149552 2.110341 12 6 0 2.327488 0.589377 -0.687985 13 1 0 2.901137 1.054050 -1.466849 14 6 0 2.265443 -0.804936 -0.620598 15 1 0 2.796953 -1.391605 -1.345141 16 6 0 1.439026 1.328966 0.046752 17 1 0 1.356760 2.387109 -0.116250 18 6 0 1.309201 -1.389973 0.167505 19 1 0 1.132808 -2.447363 0.103319 20 6 0 -0.368662 0.673493 -1.150296 21 1 0 -0.050061 1.286568 -1.958796 22 6 0 -0.404283 -0.699697 -1.128766 23 1 0 -0.103904 -1.353219 -1.911790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034412 0.8993929 0.6857046 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1833162341 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603551314 A.U. after 13 cycles Convg = 0.7876D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095097 0.000158900 -0.000047695 2 6 -0.000072180 -0.000415913 -0.000254019 3 8 -0.000054444 -0.000281029 -0.000379520 4 8 -0.000093816 0.000960350 0.000091929 5 8 -0.000116952 -0.000150231 -0.000029923 6 6 -0.000426210 0.000563587 -0.000060658 7 6 0.000223257 -0.000563733 -0.000027082 8 1 0.000159065 0.000533121 -0.000000644 9 1 -0.000010313 0.000037494 -0.000008994 10 1 -0.000015315 -0.000063072 0.000001013 11 1 -0.000081351 -0.000311748 -0.000024109 12 6 0.000016429 -0.000073137 -0.000069841 13 1 -0.000024118 0.000012591 0.000015701 14 6 0.000137686 0.000059628 0.000110191 15 1 -0.000036365 0.000003280 0.000018276 16 6 -0.000142722 -0.000128417 -0.000020388 17 1 0.000005190 -0.000093141 -0.000112667 18 6 -0.000101526 0.000097544 0.000173529 19 1 -0.000039160 0.000072169 0.000046555 20 6 0.000149630 0.000225314 0.000707318 21 1 0.000103130 0.000083342 -0.000138808 22 6 0.000364442 -0.000743986 -0.000078963 23 1 -0.000039454 0.000017087 0.000088801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960350 RMS 0.000248208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000958119 RMS 0.000225401 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 28 29 30 31 33 39 40 41 42 43 47 48 53 54 55 56 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04239 0.00040 0.00329 0.00465 0.00717 Eigenvalues --- 0.00936 0.00996 0.01142 0.01341 0.01503 Eigenvalues --- 0.01538 0.01693 0.02096 0.02281 0.02498 Eigenvalues --- 0.02770 0.03387 0.03529 0.03588 0.04315 Eigenvalues --- 0.04591 0.05071 0.05364 0.06246 0.06380 Eigenvalues --- 0.07206 0.07493 0.08478 0.08726 0.09689 Eigenvalues --- 0.13206 0.14248 0.14380 0.14400 0.17274 Eigenvalues --- 0.18645 0.20048 0.20759 0.21143 0.22655 Eigenvalues --- 0.24061 0.25036 0.27363 0.29248 0.30706 Eigenvalues --- 0.30872 0.31759 0.32887 0.33781 0.39714 Eigenvalues --- 0.40155 0.40244 0.40444 0.40863 0.43061 Eigenvalues --- 0.44362 0.49492 0.52276 0.58053 0.78037 Eigenvalues --- 0.84556 0.94214 1.72565 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43619 -0.40210 -0.28757 -0.27295 -0.22487 R27 D98 D99 D87 D38 1 -0.20971 0.12359 0.12208 -0.11777 0.11621 RFO step: Lambda0=7.110250314D-08 Lambda=-1.13176402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03537443 RMS(Int)= 0.00105701 Iteration 2 RMS(Cart)= 0.00084497 RMS(Int)= 0.00049318 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00049318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63772 0.00034 0.00000 -0.00025 -0.00008 2.63764 R2 2.25094 0.00017 0.00000 0.00031 0.00031 2.25125 R3 2.79951 0.00022 0.00000 0.00232 0.00226 2.80176 R4 2.63596 0.00053 0.00000 0.00255 0.00270 2.63866 R5 2.25004 0.00096 0.00000 0.00143 0.00259 2.25263 R6 4.56950 -0.00007 0.00000 -0.00171 -0.00108 4.56843 R7 2.79770 0.00039 0.00000 0.00723 0.00753 2.80523 R8 5.16239 -0.00015 0.00000 -0.12584 -0.12594 5.03645 R9 2.03814 -0.00031 0.00000 0.00079 0.00123 2.03936 R10 2.04963 0.00001 0.00000 0.00035 0.00035 2.04999 R11 2.87062 -0.00013 0.00000 0.00019 0.00085 2.87147 R12 2.03935 0.00003 0.00000 -0.00035 -0.00035 2.03900 R13 2.05006 0.00002 0.00000 -0.00010 -0.00010 2.04996 R14 2.86891 -0.00052 0.00000 0.00177 0.00177 2.87068 R15 5.57102 0.00040 0.00000 0.02588 0.02445 5.59547 R16 2.02794 -0.00001 0.00000 0.00001 0.00001 2.02795 R17 2.64055 0.00062 0.00000 0.00062 0.00102 2.64157 R18 2.58844 0.00026 0.00000 0.00104 0.00109 2.58953 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 R20 2.58953 0.00036 0.00000 -0.00077 -0.00042 2.58911 R21 2.02915 -0.00019 0.00000 0.00068 0.00106 2.03021 R22 4.28026 0.00016 0.00000 -0.00917 -0.00955 4.27071 R23 4.72106 -0.00020 0.00000 0.01837 0.01854 4.73961 R24 4.99360 0.00027 0.00000 -0.00625 -0.00624 4.98736 R25 2.02942 -0.00003 0.00000 0.00019 0.00061 2.03003 R26 4.26460 -0.00010 0.00000 0.00600 0.00524 4.26984 R27 4.75133 -0.00006 0.00000 -0.01858 -0.01841 4.73292 R28 4.97649 0.00011 0.00000 0.00871 0.00849 4.98498 R29 2.00973 -0.00010 0.00000 -0.00147 -0.00129 2.00844 R30 2.59615 -0.00008 0.00000 -0.00258 -0.00318 2.59297 R31 2.00920 0.00010 0.00000 0.00109 0.00132 2.01052 A1 2.13211 -0.00002 0.00000 0.00107 0.00115 2.13326 A2 1.86245 0.00009 0.00000 -0.00028 -0.00046 1.86199 A3 2.28845 -0.00006 0.00000 -0.00076 -0.00067 2.28778 A4 2.13326 0.00028 0.00000 0.00055 0.00168 2.13494 A5 1.40543 0.00032 0.00000 0.06751 0.06777 1.47321 A6 1.86115 -0.00016 0.00000 0.00047 -0.00016 1.86100 A7 2.28861 -0.00012 0.00000 -0.00105 -0.00156 2.28704 A8 1.92371 -0.00011 0.00000 -0.00078 -0.00050 1.92321 A9 1.85561 -0.00002 0.00000 -0.00292 -0.00215 1.85346 A10 1.94681 0.00018 0.00000 -0.00453 -0.00537 1.94144 A11 1.85058 -0.00005 0.00000 0.00039 0.00029 1.85087 A12 1.85619 0.00005 0.00000 -0.00286 -0.00286 1.85333 A13 1.94207 -0.00008 0.00000 0.00250 0.00250 1.94457 A14 1.85114 -0.00032 0.00000 -0.00360 -0.00360 1.84755 A15 1.87067 -0.00011 0.00000 -0.01651 -0.01790 1.85278 A16 2.14879 0.00006 0.00000 0.02224 0.02058 2.16937 A17 0.88299 0.00020 0.00000 0.00797 0.00796 0.89095 A18 1.34700 -0.00014 0.00000 -0.01418 -0.01375 1.33325 A19 2.08382 -0.00029 0.00000 -0.00109 -0.00114 2.08267 A20 2.09699 -0.00015 0.00000 -0.00175 -0.00166 2.09533 A21 2.07615 0.00040 0.00000 0.00160 0.00147 2.07762 A22 2.08398 -0.00019 0.00000 -0.00065 -0.00083 2.08315 A23 2.07686 0.00035 0.00000 0.00057 0.00075 2.07761 A24 2.09500 -0.00020 0.00000 0.00051 0.00041 2.09540 A25 2.08511 0.00029 0.00000 0.00221 0.00202 2.08712 A26 2.02621 -0.00048 0.00000 -0.00246 -0.00233 2.02388 A27 1.71742 0.00038 0.00000 0.00501 0.00513 1.72255 A28 2.14274 0.00031 0.00000 0.00793 0.00755 2.15029 A29 2.09480 0.00018 0.00000 0.00066 0.00074 2.09554 A30 1.64880 -0.00045 0.00000 -0.00674 -0.00701 1.64179 A31 1.51761 -0.00030 0.00000 -0.02336 -0.02317 1.49444 A32 1.41942 0.00008 0.00000 0.01616 0.01623 1.43565 A33 2.08994 0.00024 0.00000 -0.00217 -0.00184 2.08811 A34 2.02316 -0.00025 0.00000 0.00029 0.00031 2.02348 A35 1.72346 0.00010 0.00000 -0.00436 -0.00445 1.71900 A36 2.15269 0.00010 0.00000 -0.00615 -0.00686 2.14582 A37 2.09510 0.00005 0.00000 0.00056 0.00035 2.09545 A38 1.63975 -0.00031 0.00000 0.00562 0.00519 1.64494 A39 1.48101 -0.00025 0.00000 0.02353 0.02353 1.50454 A40 1.44310 0.00007 0.00000 -0.01514 -0.01503 1.42807 A41 1.69747 -0.00014 0.00000 -0.02215 -0.02217 1.67530 A42 1.56194 -0.00003 0.00000 -0.03718 -0.03703 1.52491 A43 2.09010 0.00006 0.00000 -0.00090 -0.00095 2.08915 A44 1.88329 -0.00002 0.00000 0.00261 0.00251 1.88580 A45 1.87724 0.00040 0.00000 -0.00285 -0.00339 1.87385 A46 1.29538 -0.00016 0.00000 0.02731 0.02756 1.32293 A47 2.29026 0.00032 0.00000 -0.00077 -0.00187 2.28839 A48 2.20916 -0.00008 0.00000 0.00140 0.00160 2.21076 A49 1.67216 -0.00011 0.00000 0.01126 0.01052 1.68269 A50 1.51113 -0.00004 0.00000 0.02828 0.02767 1.53880 A51 1.88655 0.00018 0.00000 -0.00231 -0.00187 1.88468 A52 2.08871 0.00004 0.00000 0.00142 0.00086 2.08957 A53 0.81668 -0.00008 0.00000 -0.00536 -0.00517 0.81151 A54 0.92454 -0.00013 0.00000 -0.00885 -0.00861 0.91593 A55 1.70031 0.00053 0.00000 0.04894 0.04879 1.74910 A56 2.24596 -0.00018 0.00000 -0.04451 -0.04479 2.20118 A57 1.87030 0.00026 0.00000 0.00717 0.00680 1.87710 A58 2.28569 0.00024 0.00000 0.00690 0.00598 2.29167 A59 1.34051 -0.00002 0.00000 -0.02756 -0.02717 1.31334 A60 2.20870 -0.00029 0.00000 -0.00026 0.00006 2.20876 D1 3.05023 -0.00025 0.00000 -0.01125 -0.01086 3.03937 D2 -0.10950 -0.00013 0.00000 -0.00997 -0.00996 -0.11946 D3 -1.88409 -0.00033 0.00000 0.02895 0.02970 -1.85439 D4 -2.27610 -0.00028 0.00000 0.03413 0.03487 -2.24123 D5 2.76026 -0.00006 0.00000 0.02455 0.02496 2.78522 D6 0.05575 0.00004 0.00000 0.01778 0.01799 0.07374 D7 1.23713 -0.00019 0.00000 0.03042 0.03073 1.26786 D8 0.84512 -0.00015 0.00000 0.03560 0.03590 0.88102 D9 -0.40171 0.00008 0.00000 0.02602 0.02600 -0.37571 D10 -3.10621 0.00018 0.00000 0.01925 0.01902 -3.08719 D11 -3.04048 0.00021 0.00000 -0.00264 -0.00311 -3.04359 D12 1.73593 0.00038 0.00000 0.02946 0.02841 1.76434 D13 0.11861 0.00015 0.00000 -0.00084 -0.00102 0.11758 D14 -1.83738 0.00040 0.00000 0.09002 0.08847 -1.74890 D15 1.84200 0.00014 0.00000 0.02383 0.02356 1.86556 D16 2.22555 0.00014 0.00000 0.03015 0.02969 2.25523 D17 -0.08127 -0.00014 0.00000 0.01230 0.01259 -0.06868 D18 -2.78862 0.00008 0.00000 0.01481 0.01456 -2.77405 D19 -1.27994 0.00007 0.00000 0.02583 0.02585 -1.25409 D20 -0.89639 0.00007 0.00000 0.03215 0.03198 -0.86442 D21 3.07998 -0.00021 0.00000 0.01430 0.01488 3.09485 D22 0.37263 0.00001 0.00000 0.01681 0.01685 0.38948 D23 -2.73199 -0.00012 0.00000 -0.06278 -0.06182 -2.79380 D24 -2.33759 0.00006 0.00000 -0.07687 -0.07892 -2.41650 D25 -2.72519 0.00001 0.00000 -0.01550 -0.01493 -2.74011 D26 -0.72229 -0.00009 0.00000 -0.06629 -0.06541 -0.78770 D27 -0.32789 0.00008 0.00000 -0.08038 -0.08251 -0.41040 D28 -0.71549 0.00003 0.00000 -0.01901 -0.01852 -0.73401 D29 2.74714 -0.00017 0.00000 0.03701 0.03606 2.78320 D30 -0.80032 -0.00006 0.00000 0.03376 0.03317 -0.76715 D31 1.00733 0.00007 0.00000 0.03357 0.03311 1.04044 D32 0.92127 -0.00009 0.00000 0.01011 0.00943 0.93071 D33 -1.52326 -0.00013 0.00000 0.03148 0.03098 -1.49228 D34 1.21247 -0.00002 0.00000 0.02823 0.02809 1.24055 D35 3.02012 0.00011 0.00000 0.02804 0.02802 3.04814 D36 2.93406 -0.00005 0.00000 0.00458 0.00435 2.93842 D37 -2.80267 0.00002 0.00000 0.02624 0.02639 -2.77628 D38 0.75012 0.00001 0.00000 0.02510 0.02515 0.77527 D39 -1.05706 -0.00021 0.00000 0.02187 0.02173 -1.03533 D40 -0.93649 0.00008 0.00000 0.00104 0.00098 -0.93551 D41 1.46912 0.00019 0.00000 0.03041 0.03056 1.49968 D42 -1.26128 0.00018 0.00000 0.02927 0.02932 -1.23196 D43 -3.06846 -0.00004 0.00000 0.02604 0.02590 -3.04256 D44 -2.94790 0.00025 0.00000 0.00521 0.00515 -2.94275 D45 -2.12084 -0.00007 0.00000 -0.05832 -0.05880 -2.17964 D46 -1.59271 -0.00004 0.00000 -0.05504 -0.05548 -1.64819 D47 2.30162 0.00006 0.00000 -0.02291 -0.02298 2.27864 D48 -1.34818 0.00013 0.00000 -0.00738 -0.00834 -1.35653 D49 0.59860 -0.00003 0.00000 0.01866 0.01876 0.61737 D50 1.12673 0.00000 0.00000 0.02194 0.02209 1.14881 D51 -1.26212 0.00010 0.00000 0.05407 0.05458 -1.20754 D52 1.37126 0.00017 0.00000 0.06960 0.06922 1.44047 D53 0.00622 0.00008 0.00000 -0.00663 -0.00661 -0.00038 D54 -2.88644 0.00033 0.00000 -0.00863 -0.00814 -2.89458 D55 2.90421 -0.00013 0.00000 -0.01255 -0.01282 2.89139 D56 0.01155 0.00013 0.00000 -0.01455 -0.01436 -0.00281 D57 -2.77702 0.00026 0.00000 -0.00567 -0.00566 -2.78268 D58 -0.06293 0.00011 0.00000 -0.00520 -0.00507 -0.06800 D59 1.72125 0.00003 0.00000 -0.00795 -0.00787 1.71339 D60 1.30122 -0.00001 0.00000 -0.00050 -0.00021 1.30101 D61 0.61006 0.00048 0.00000 0.00020 0.00052 0.61058 D62 -2.95903 0.00034 0.00000 0.00066 0.00111 -2.95793 D63 -1.17485 0.00025 0.00000 -0.00208 -0.00168 -1.17654 D64 -1.59489 0.00021 0.00000 0.00537 0.00597 -1.58892 D65 -0.60778 -0.00025 0.00000 -0.00120 -0.00142 -0.60920 D66 2.95649 -0.00030 0.00000 0.00229 0.00163 2.95812 D67 1.17973 -0.00027 0.00000 -0.00335 -0.00388 1.17586 D68 1.58681 -0.00022 0.00000 0.00586 0.00504 1.59186 D69 2.78434 0.00000 0.00000 -0.00305 -0.00278 2.78156 D70 0.06543 -0.00005 0.00000 0.00044 0.00027 0.06570 D71 -1.71133 -0.00002 0.00000 -0.00520 -0.00524 -1.71657 D72 -1.30425 0.00004 0.00000 0.00402 0.00368 -1.30057 D73 0.80761 -0.00056 0.00000 0.04246 0.04225 0.84986 D74 -1.13720 -0.00059 0.00000 0.04902 0.04886 -1.08834 D75 2.91397 -0.00029 0.00000 0.04415 0.04369 2.95766 D76 0.96916 -0.00033 0.00000 0.05071 0.05030 1.01946 D77 -0.87674 0.00034 0.00000 0.04735 0.04736 -0.82939 D78 -0.40573 0.00007 0.00000 -0.01021 -0.01018 -0.41591 D79 1.06026 0.00055 0.00000 0.05066 0.05091 1.11118 D80 -2.98715 0.00015 0.00000 0.04909 0.04888 -2.93827 D81 -2.51613 -0.00012 0.00000 -0.00847 -0.00865 -2.52479 D82 -1.05014 0.00035 0.00000 0.05241 0.05243 -0.99771 D83 0.01545 0.00006 0.00000 -0.01820 -0.01848 -0.00304 D84 -0.94948 0.00006 0.00000 -0.02452 -0.02450 -0.97398 D85 -1.76927 0.00001 0.00000 -0.03281 -0.03231 -1.80158 D86 -1.75723 -0.00017 0.00000 -0.05967 -0.05943 -1.81666 D87 2.68463 -0.00005 0.00000 -0.02046 -0.02043 2.66420 D88 1.83013 0.00007 0.00000 -0.04327 -0.04379 1.78633 D89 0.86520 0.00006 0.00000 -0.04958 -0.04981 0.81539 D90 0.04541 0.00002 0.00000 -0.05788 -0.05762 -0.01221 D91 0.05745 -0.00016 0.00000 -0.08474 -0.08474 -0.02729 D92 -1.78388 -0.00005 0.00000 -0.04552 -0.04573 -1.82961 D93 1.86034 0.00019 0.00000 -0.07000 -0.07038 1.78996 D94 0.89541 0.00018 0.00000 -0.07632 -0.07640 0.81902 D95 0.07562 0.00014 0.00000 -0.08461 -0.08421 -0.00859 D96 0.08766 -0.00005 0.00000 -0.11147 -0.11133 -0.02366 D97 -1.75367 0.00007 0.00000 -0.07226 -0.07232 -1.82599 D98 -2.65083 0.00013 0.00000 -0.02486 -0.02529 -2.67612 D99 2.66743 0.00012 0.00000 -0.03117 -0.03131 2.63612 D100 1.84764 0.00008 0.00000 -0.03947 -0.03912 1.80852 D101 1.85968 -0.00010 0.00000 -0.06633 -0.06624 1.79344 D102 0.01835 0.00002 0.00000 -0.02711 -0.02723 -0.00888 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.183556 0.001800 NO RMS Displacement 0.035145 0.001200 NO Predicted change in Energy=-6.650568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979001 -0.495582 2.729568 2 6 0 2.117019 1.727067 3.262576 3 8 0 1.641515 0.799552 2.333428 4 8 0 1.865612 2.889922 3.188267 5 8 0 1.591388 -1.459534 2.146666 6 6 0 4.734878 1.513519 2.012728 7 6 0 4.634419 -0.000060 1.633506 8 1 0 3.887198 2.076685 1.653671 9 1 0 5.606894 1.934443 1.523630 10 1 0 3.733062 -0.213213 1.080017 11 1 0 5.459710 -0.248610 0.974802 12 6 0 5.582994 -0.541753 3.880191 13 1 0 5.954022 -1.281050 4.563870 14 6 0 5.669028 0.811040 4.221607 15 1 0 6.104358 1.089612 5.162101 16 6 0 4.774922 -0.914708 2.838224 17 1 0 4.562445 -1.953831 2.667089 18 6 0 4.945523 1.725723 3.502536 19 1 0 4.863549 2.739260 3.848982 20 6 0 2.864297 -0.362155 3.911364 21 1 0 2.984996 -1.184018 4.574357 22 6 0 2.945791 0.969180 4.233340 23 1 0 3.134768 1.377502 5.197442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289828 0.000000 3 O 1.395778 1.396318 0.000000 4 O 3.418318 1.192040 2.269497 0.000000 5 O 1.191311 3.417011 2.267346 4.480836 0.000000 6 C 3.484997 2.908763 3.190845 3.392501 4.328800 7 C 2.915157 3.460367 3.175964 4.293666 3.413712 8 H 3.378658 2.417507 2.671373 2.665173 4.244835 9 H 4.530001 3.904633 4.203330 4.204895 5.294481 10 H 2.424352 3.337640 2.640323 4.190649 2.697745 11 H 3.905833 4.506749 4.186063 5.259976 4.219421 12 C 3.783494 4.188313 4.441490 5.106278 4.447510 13 H 4.447743 5.046258 5.282187 6.000365 4.990722 14 C 4.189241 3.791518 4.448170 4.455953 5.107644 15 H 5.044662 4.462444 5.291738 5.010399 5.996489 16 C 2.829248 3.771404 3.607180 4.802272 3.303025 17 H 2.967251 4.459117 4.027938 5.568346 3.056526 18 C 3.785753 2.838665 3.625063 3.307564 4.820214 19 H 4.476372 2.985269 4.054736 3.073576 5.588809 20 C 1.482630 2.311752 2.309685 3.477966 2.436943 21 H 2.211157 3.308862 3.280435 4.446487 2.812780 22 C 2.311177 1.484466 2.310752 2.438896 3.476674 23 H 3.306757 2.213982 3.281221 2.816905 4.442750 6 7 8 9 10 6 C 0.000000 7 C 1.563594 0.000000 8 H 1.079184 2.207173 0.000000 9 H 1.084806 2.167967 1.730461 0.000000 10 H 2.203449 1.078994 2.365686 2.884521 0.000000 11 H 2.169740 1.084791 2.888019 2.255792 1.730212 12 C 2.903595 2.498164 3.832666 3.418405 3.372115 13 H 3.975456 3.459671 4.900551 4.438800 4.267338 14 C 2.499051 2.902855 3.372101 2.923179 3.829706 15 H 3.460306 3.974807 4.266050 3.768246 4.897326 16 C 2.565021 1.519101 3.337611 3.246227 2.160754 17 H 3.532767 2.211492 4.210467 4.185337 2.497284 18 C 1.519516 2.562887 2.159057 2.096913 3.331386 19 H 2.211521 3.530540 2.492319 2.570516 4.202650 20 C 3.259148 2.907419 3.477275 4.300869 2.965378 21 H 4.111050 3.573648 4.469514 5.089801 3.703036 22 C 2.903145 3.248080 2.960997 3.918638 3.458510 23 H 3.566686 4.104665 3.689623 4.463012 4.454382 11 12 13 14 15 11 H 0.000000 12 C 2.922742 0.000000 13 H 3.767185 1.073144 0.000000 14 C 3.421756 1.397860 2.138973 0.000000 15 H 4.442958 2.139266 2.449595 1.073146 0.000000 16 C 2.094030 1.370318 2.121872 2.385661 3.344413 17 H 2.564507 2.122994 2.446814 3.359399 4.226715 18 C 3.248356 2.385463 3.344276 1.370097 2.121718 19 H 4.188518 3.359109 4.226474 2.122658 2.446472 20 C 3.920773 2.724801 3.288850 3.056003 3.764301 21 H 4.467213 2.764772 2.970630 3.362843 3.904517 22 C 4.291954 3.059815 3.771238 2.727850 3.294486 23 H 5.087267 3.378238 3.926513 2.774096 2.983721 16 17 18 19 20 16 C 0.000000 17 H 1.074342 0.000000 18 C 2.728056 3.792603 0.000000 19 H 3.792224 4.848983 1.074245 0.000000 20 C 2.259963 2.639197 2.976219 3.690485 0.000000 21 H 2.508091 2.592032 3.668659 4.409902 1.062820 22 C 2.973398 3.689269 2.259504 2.637937 1.372138 23 H 3.675628 4.420264 2.504555 2.580971 2.180266 21 22 23 21 H 0.000000 22 C 2.180387 0.000000 23 H 2.640464 1.063923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444585 1.139232 -0.203433 2 6 0 -1.428774 -1.150537 -0.207999 3 8 0 -1.965490 -0.010169 0.393000 4 8 0 -1.797997 -2.249953 0.067533 5 8 0 -1.832754 2.230743 0.074324 6 6 0 0.946660 -0.796977 1.433102 7 6 0 0.926781 0.766393 1.450578 8 1 0 0.000855 -1.216103 1.740385 9 1 0 1.679007 -1.140657 2.155844 10 1 0 -0.031319 1.149222 1.766354 11 1 0 1.647770 1.114762 2.182416 12 6 0 2.290566 0.725641 -0.642088 13 1 0 2.840703 1.267043 -1.387655 14 6 0 2.305074 -0.672019 -0.660783 15 1 0 2.865690 -1.182205 -1.420430 16 6 0 1.356002 1.370936 0.124696 17 1 0 1.216763 2.431482 0.024365 18 6 0 1.386591 -1.356736 0.090694 19 1 0 1.269246 -2.416822 -0.037566 20 6 0 -0.387837 0.690426 -1.141543 21 1 0 -0.078952 1.330301 -1.931945 22 6 0 -0.379059 -0.681673 -1.147097 23 1 0 -0.068343 -1.310097 -1.947391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009430 0.9019872 0.6868779 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1961791076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603554552 A.U. after 13 cycles Convg = 0.8522D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129041 -0.000180353 0.000453754 2 6 0.000519726 0.000291651 0.000828703 3 8 0.000157778 0.000577933 0.000696124 4 8 0.000151372 -0.002041064 -0.000095495 5 8 0.000168784 0.000375742 0.000135065 6 6 0.000324295 -0.001786299 0.000143385 7 6 -0.000258035 0.001531641 0.000234436 8 1 0.000028150 -0.000683802 -0.000329233 9 1 0.000106560 -0.000275675 0.000026111 10 1 -0.000040880 0.000259489 0.000048291 11 1 0.000147539 0.000646348 -0.000006349 12 6 -0.000155341 0.000162759 0.000140096 13 1 0.000072903 -0.000036574 -0.000035991 14 6 0.000027729 -0.000189622 -0.000243287 15 1 0.000043839 -0.000022945 -0.000000308 16 6 0.000329953 0.000466177 0.000221273 17 1 -0.000096252 0.000277761 0.000112843 18 6 0.000042773 -0.000139647 -0.000455666 19 1 -0.000019689 -0.000204245 0.000006899 20 6 -0.000591790 -0.000508899 -0.001563427 21 1 -0.000050544 -0.000238568 0.000307167 22 6 -0.001006793 0.001766937 -0.000153624 23 1 -0.000031119 -0.000048744 -0.000470767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041064 RMS 0.000564656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002036161 RMS 0.000576265 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 31 32 33 35 37 38 39 40 41 42 48 50 52 53 54 55 56 58 59 60 61 62 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04263 0.00058 0.00289 0.00389 0.00692 Eigenvalues --- 0.00862 0.00920 0.01196 0.01334 0.01494 Eigenvalues --- 0.01540 0.01702 0.02095 0.02269 0.02527 Eigenvalues --- 0.02765 0.03399 0.03526 0.03595 0.04316 Eigenvalues --- 0.04596 0.05090 0.05342 0.06248 0.06374 Eigenvalues --- 0.07190 0.07479 0.08480 0.08748 0.09697 Eigenvalues --- 0.13216 0.14284 0.14368 0.14450 0.17267 Eigenvalues --- 0.18742 0.20078 0.20775 0.21154 0.22662 Eigenvalues --- 0.24081 0.25012 0.27650 0.29269 0.30707 Eigenvalues --- 0.30849 0.31773 0.32853 0.33722 0.39715 Eigenvalues --- 0.40156 0.40245 0.40444 0.40863 0.43071 Eigenvalues --- 0.44396 0.49506 0.52255 0.58052 0.78219 Eigenvalues --- 0.84393 0.94497 1.72485 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42767 -0.40823 -0.27653 -0.27384 -0.21778 R27 D87 D98 D99 D38 1 -0.20486 -0.12827 0.12387 0.12040 0.11736 RFO step: Lambda0=1.455317318D-06 Lambda=-8.44426636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01009343 RMS(Int)= 0.00010061 Iteration 2 RMS(Cart)= 0.00007868 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63764 -0.00104 0.00000 -0.00037 -0.00034 2.63730 R2 2.25125 -0.00043 0.00000 -0.00038 -0.00038 2.25087 R3 2.80176 -0.00088 0.00000 -0.00305 -0.00305 2.79872 R4 2.63866 -0.00134 0.00000 -0.00214 -0.00212 2.63653 R5 2.25263 -0.00204 0.00000 -0.00203 -0.00191 2.25072 R6 4.56843 0.00014 0.00000 0.01456 0.01463 4.58306 R7 2.80523 -0.00128 0.00000 -0.00636 -0.00635 2.79889 R8 5.03645 0.00043 0.00000 0.05220 0.05218 5.08863 R9 2.03936 0.00068 0.00000 -0.00049 -0.00045 2.03891 R10 2.04999 -0.00003 0.00000 -0.00009 -0.00009 2.04990 R11 2.87147 0.00045 0.00000 -0.00138 -0.00130 2.87017 R12 2.03900 -0.00004 0.00000 0.00004 0.00004 2.03904 R13 2.04996 -0.00003 0.00000 0.00000 0.00000 2.04996 R14 2.87068 0.00126 0.00000 -0.00080 -0.00080 2.86989 R15 5.59547 -0.00084 0.00000 0.00369 0.00357 5.59905 R16 2.02795 0.00003 0.00000 0.00000 0.00000 2.02795 R17 2.64157 -0.00165 0.00000 -0.00055 -0.00052 2.64106 R18 2.58953 -0.00083 0.00000 -0.00088 -0.00088 2.58864 R19 2.02795 0.00001 0.00000 0.00000 0.00000 2.02795 R20 2.58911 -0.00066 0.00000 0.00001 0.00004 2.58915 R21 2.03021 0.00053 0.00000 -0.00087 -0.00084 2.02938 R22 4.27071 -0.00037 0.00000 0.00628 0.00625 4.27696 R23 4.73961 0.00047 0.00000 -0.00166 -0.00165 4.73796 R24 4.98736 -0.00078 0.00000 0.00145 0.00146 4.98882 R25 2.03003 0.00011 0.00000 -0.00065 -0.00060 2.02942 R26 4.26984 0.00019 0.00000 -0.00097 -0.00105 4.26879 R27 4.73292 0.00004 0.00000 0.00550 0.00552 4.73844 R28 4.98498 -0.00033 0.00000 -0.00463 -0.00467 4.98031 R29 2.00844 0.00028 0.00000 0.00108 0.00110 2.00954 R30 2.59297 -0.00011 0.00000 0.00234 0.00228 2.59524 R31 2.01052 -0.00044 0.00000 -0.00124 -0.00122 2.00931 A1 2.13326 -0.00004 0.00000 -0.00042 -0.00041 2.13284 A2 1.86199 -0.00004 0.00000 -0.00030 -0.00031 1.86168 A3 2.28778 0.00008 0.00000 0.00071 0.00071 2.28849 A4 2.13494 -0.00077 0.00000 -0.00192 -0.00181 2.13313 A5 1.47321 -0.00085 0.00000 -0.02085 -0.02081 1.45240 A6 1.86100 0.00050 0.00000 0.00080 0.00075 1.86174 A7 2.28704 0.00027 0.00000 0.00116 0.00110 2.28814 A8 1.92321 0.00002 0.00000 0.00011 0.00013 1.92334 A9 1.85346 0.00002 0.00000 0.00090 0.00099 1.85445 A10 1.94144 -0.00041 0.00000 0.00366 0.00361 1.94505 A11 1.85087 0.00008 0.00000 -0.00128 -0.00132 1.84955 A12 1.85333 -0.00012 0.00000 0.00134 0.00134 1.85467 A13 1.94457 0.00025 0.00000 -0.00059 -0.00059 1.94397 A14 1.84755 0.00077 0.00000 0.00244 0.00244 1.84999 A15 1.85278 0.00012 0.00000 0.00084 0.00070 1.85348 A16 2.16937 -0.00024 0.00000 -0.01130 -0.01141 2.15796 A17 0.89095 -0.00051 0.00000 -0.00540 -0.00538 0.88557 A18 1.33325 0.00026 0.00000 0.00094 0.00097 1.33422 A19 2.08267 0.00077 0.00000 0.00102 0.00102 2.08369 A20 2.09533 0.00044 0.00000 0.00059 0.00060 2.09593 A21 2.07762 -0.00110 0.00000 -0.00099 -0.00101 2.07661 A22 2.08315 0.00052 0.00000 0.00047 0.00045 2.08361 A23 2.07761 -0.00095 0.00000 -0.00095 -0.00093 2.07668 A24 2.09540 0.00055 0.00000 0.00040 0.00039 2.09580 A25 2.08712 -0.00085 0.00000 0.00051 0.00049 2.08762 A26 2.02388 0.00119 0.00000 0.00029 0.00031 2.02419 A27 1.72255 -0.00092 0.00000 -0.00231 -0.00231 1.72024 A28 2.15029 -0.00074 0.00000 -0.00304 -0.00308 2.14721 A29 2.09554 -0.00033 0.00000 0.00005 0.00005 2.09560 A30 1.64179 0.00122 0.00000 0.00239 0.00237 1.64416 A31 1.49444 0.00077 0.00000 0.00653 0.00655 1.50100 A32 1.43565 -0.00018 0.00000 -0.00600 -0.00600 1.42965 A33 2.08811 -0.00052 0.00000 -0.00060 -0.00057 2.08753 A34 2.02348 0.00066 0.00000 0.00064 0.00065 2.02412 A35 1.71900 -0.00028 0.00000 0.00316 0.00316 1.72216 A36 2.14582 -0.00031 0.00000 0.00398 0.00392 2.14974 A37 2.09545 -0.00024 0.00000 -0.00011 -0.00013 2.09532 A38 1.64494 0.00082 0.00000 -0.00099 -0.00103 1.64391 A39 1.50454 0.00066 0.00000 -0.00671 -0.00671 1.49784 A40 1.42807 -0.00018 0.00000 0.00334 0.00335 1.43142 A41 1.67530 0.00040 0.00000 0.00748 0.00748 1.68278 A42 1.52491 0.00002 0.00000 0.01151 0.01153 1.53644 A43 2.08915 -0.00013 0.00000 0.00099 0.00099 2.09015 A44 1.88580 0.00002 0.00000 -0.00074 -0.00076 1.88504 A45 1.87385 -0.00105 0.00000 0.00004 -0.00001 1.87385 A46 1.32293 0.00045 0.00000 -0.00754 -0.00752 1.31541 A47 2.28839 -0.00083 0.00000 -0.00018 -0.00027 2.28811 A48 2.21076 0.00023 0.00000 -0.00116 -0.00114 2.20962 A49 1.68269 0.00025 0.00000 -0.00271 -0.00278 1.67991 A50 1.53880 0.00012 0.00000 -0.00813 -0.00820 1.53061 A51 1.88468 -0.00045 0.00000 0.00026 0.00031 1.88499 A52 2.08957 -0.00008 0.00000 -0.00045 -0.00052 2.08905 A53 0.81151 0.00021 0.00000 0.00024 0.00026 0.81177 A54 0.91593 0.00034 0.00000 0.00181 0.00184 0.91777 A55 1.74910 -0.00127 0.00000 -0.01537 -0.01539 1.73371 A56 2.20118 0.00045 0.00000 0.01313 0.01310 2.21428 A57 1.87710 -0.00064 0.00000 -0.00215 -0.00219 1.87491 A58 2.29167 -0.00055 0.00000 -0.00153 -0.00162 2.29005 A59 1.31334 0.00004 0.00000 0.00794 0.00798 1.32132 A60 2.20876 0.00070 0.00000 0.00039 0.00042 2.20919 D1 3.03937 0.00063 0.00000 0.00326 0.00330 3.04266 D2 -0.11946 0.00034 0.00000 0.00247 0.00247 -0.11699 D3 -1.85439 0.00086 0.00000 -0.00773 -0.00766 -1.86205 D4 -2.24123 0.00078 0.00000 -0.00921 -0.00915 -2.25038 D5 2.78522 0.00021 0.00000 -0.00720 -0.00716 2.77806 D6 0.07374 -0.00011 0.00000 -0.00497 -0.00495 0.06880 D7 1.26786 0.00054 0.00000 -0.00864 -0.00861 1.25925 D8 0.88102 0.00045 0.00000 -0.01011 -0.01009 0.87093 D9 -0.37571 -0.00012 0.00000 -0.00810 -0.00811 -0.38382 D10 -3.08719 -0.00043 0.00000 -0.00587 -0.00589 -3.09308 D11 -3.04359 -0.00052 0.00000 0.00249 0.00244 -3.04115 D12 1.76434 -0.00078 0.00000 -0.00777 -0.00788 1.75647 D13 0.11758 -0.00039 0.00000 0.00077 0.00076 0.11834 D14 -1.74890 -0.00092 0.00000 -0.02746 -0.02756 -1.77646 D15 1.86556 -0.00036 0.00000 -0.00724 -0.00726 1.85830 D16 2.25523 -0.00032 0.00000 -0.00889 -0.00893 2.24630 D17 -0.06868 0.00034 0.00000 -0.00392 -0.00389 -0.07257 D18 -2.77405 -0.00018 0.00000 -0.00445 -0.00447 -2.77853 D19 -1.25409 -0.00020 0.00000 -0.00911 -0.00911 -1.26320 D20 -0.86442 -0.00016 0.00000 -0.01076 -0.01078 -0.87520 D21 3.09485 0.00050 0.00000 -0.00579 -0.00574 3.08912 D22 0.38948 -0.00002 0.00000 -0.00632 -0.00632 0.38316 D23 -2.79380 0.00024 0.00000 0.01888 0.01894 -2.77487 D24 -2.41650 -0.00015 0.00000 0.02219 0.02197 -2.39453 D25 -2.74011 -0.00003 0.00000 0.00437 0.00444 -2.73567 D26 -0.78770 0.00014 0.00000 0.01971 0.01975 -0.76796 D27 -0.41040 -0.00024 0.00000 0.02302 0.02278 -0.38762 D28 -0.73401 -0.00012 0.00000 0.00520 0.00525 -0.72876 D29 2.78320 0.00060 0.00000 -0.00654 -0.00665 2.77655 D30 -0.76715 0.00028 0.00000 -0.00674 -0.00682 -0.77397 D31 1.04044 -0.00006 0.00000 -0.00713 -0.00720 1.03324 D32 0.93071 0.00034 0.00000 0.00041 0.00034 0.93105 D33 -1.49228 0.00046 0.00000 -0.00437 -0.00442 -1.49670 D34 1.24055 0.00014 0.00000 -0.00457 -0.00459 1.23596 D35 3.04814 -0.00020 0.00000 -0.00496 -0.00497 3.04317 D36 2.93842 0.00020 0.00000 0.00259 0.00256 2.94098 D37 -2.77628 0.00000 0.00000 -0.00386 -0.00385 -2.78013 D38 0.77527 0.00002 0.00000 -0.00603 -0.00602 0.76925 D39 -1.03533 0.00067 0.00000 -0.00231 -0.00232 -1.03765 D40 -0.93551 -0.00017 0.00000 0.00351 0.00350 -0.93201 D41 1.49968 -0.00041 0.00000 -0.00653 -0.00652 1.49316 D42 -1.23196 -0.00039 0.00000 -0.00870 -0.00869 -1.24065 D43 -3.04256 0.00025 0.00000 -0.00498 -0.00499 -3.04755 D44 -2.94275 -0.00059 0.00000 0.00084 0.00083 -2.94192 D45 -2.17964 0.00023 0.00000 0.01796 0.01794 -2.16170 D46 -1.64819 0.00016 0.00000 0.01750 0.01748 -1.63071 D47 2.27864 -0.00007 0.00000 0.00659 0.00658 2.28522 D48 -1.35653 -0.00019 0.00000 0.00140 0.00131 -1.35522 D49 0.61737 0.00015 0.00000 -0.00544 -0.00545 0.61192 D50 1.14881 0.00008 0.00000 -0.00590 -0.00590 1.14291 D51 -1.20754 -0.00015 0.00000 -0.01681 -0.01680 -1.22434 D52 1.44047 -0.00027 0.00000 -0.02200 -0.02207 1.41840 D53 -0.00038 -0.00020 0.00000 0.00105 0.00105 0.00067 D54 -2.89458 -0.00080 0.00000 0.00132 0.00137 -2.89322 D55 2.89139 0.00031 0.00000 0.00390 0.00388 2.89527 D56 -0.00281 -0.00029 0.00000 0.00417 0.00419 0.00139 D57 -2.78268 -0.00062 0.00000 0.00167 0.00167 -2.78101 D58 -0.06800 -0.00029 0.00000 0.00399 0.00400 -0.06400 D59 1.71339 -0.00010 0.00000 0.00284 0.00285 1.71624 D60 1.30101 0.00003 0.00000 0.00092 0.00094 1.30194 D61 0.61058 -0.00118 0.00000 -0.00127 -0.00124 0.60935 D62 -2.95793 -0.00085 0.00000 0.00105 0.00109 -2.95683 D63 -1.17654 -0.00067 0.00000 -0.00010 -0.00006 -1.17660 D64 -1.58892 -0.00053 0.00000 -0.00202 -0.00197 -1.59089 D65 -0.60920 0.00062 0.00000 -0.00054 -0.00057 -0.60977 D66 2.95812 0.00075 0.00000 -0.00050 -0.00057 2.95756 D67 1.17586 0.00068 0.00000 0.00243 0.00239 1.17824 D68 1.59186 0.00051 0.00000 -0.00038 -0.00045 1.59141 D69 2.78156 0.00002 0.00000 -0.00028 -0.00026 2.78130 D70 0.06570 0.00015 0.00000 -0.00024 -0.00026 0.06544 D71 -1.71657 0.00008 0.00000 0.00270 0.00270 -1.71387 D72 -1.30057 -0.00008 0.00000 -0.00011 -0.00014 -1.30071 D73 0.84986 0.00165 0.00000 -0.01287 -0.01290 0.83696 D74 -1.08834 0.00172 0.00000 -0.01490 -0.01491 -1.10324 D75 2.95766 0.00089 0.00000 -0.01222 -0.01228 2.94538 D76 1.01946 0.00096 0.00000 -0.01425 -0.01428 1.00518 D77 -0.82939 -0.00077 0.00000 -0.01548 -0.01551 -0.84489 D78 -0.41591 -0.00018 0.00000 0.00297 0.00298 -0.41293 D79 1.11118 -0.00131 0.00000 -0.01676 -0.01676 1.09442 D80 -2.93827 -0.00036 0.00000 -0.01521 -0.01525 -2.95352 D81 -2.52479 0.00023 0.00000 0.00325 0.00324 -2.52155 D82 -0.99771 -0.00090 0.00000 -0.01649 -0.01650 -1.01420 D83 -0.00304 -0.00015 0.00000 0.00534 0.00531 0.00227 D84 -0.97398 -0.00009 0.00000 0.00545 0.00544 -0.96854 D85 -1.80158 0.00000 0.00000 0.00916 0.00920 -1.79238 D86 -1.81666 0.00042 0.00000 0.01764 0.01768 -1.79898 D87 2.66420 0.00014 0.00000 0.00564 0.00563 2.66984 D88 1.78633 -0.00012 0.00000 0.01346 0.01341 1.79974 D89 0.81539 -0.00005 0.00000 0.01357 0.01354 0.82893 D90 -0.01221 0.00004 0.00000 0.01728 0.01730 0.00508 D91 -0.02729 0.00045 0.00000 0.02577 0.02577 -0.00151 D92 -1.82961 0.00017 0.00000 0.01376 0.01373 -1.81588 D93 1.78996 -0.00055 0.00000 0.02098 0.02094 1.81090 D94 0.81902 -0.00049 0.00000 0.02109 0.02108 0.84009 D95 -0.00859 -0.00040 0.00000 0.02480 0.02483 0.01624 D96 -0.02366 0.00002 0.00000 0.03329 0.03331 0.00964 D97 -1.82599 -0.00027 0.00000 0.02128 0.02126 -1.80472 D98 -2.67612 -0.00038 0.00000 0.00707 0.00704 -2.66908 D99 2.63612 -0.00031 0.00000 0.00718 0.00717 2.64329 D100 1.80852 -0.00023 0.00000 0.01089 0.01092 1.81944 D101 1.79344 0.00019 0.00000 0.01938 0.01940 1.81284 D102 -0.00888 -0.00009 0.00000 0.00737 0.00736 -0.00152 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.056882 0.001800 NO RMS Displacement 0.010118 0.001200 NO Predicted change in Energy=-4.222770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977221 -0.482440 2.721878 2 6 0 2.116311 1.733143 3.279330 3 8 0 1.639329 0.817062 2.341327 4 8 0 1.861993 2.895104 3.218367 5 8 0 1.590818 -1.438969 2.126493 6 6 0 4.731035 1.502870 2.008145 7 6 0 4.641735 -0.007252 1.633851 8 1 0 3.878106 2.054147 1.643829 9 1 0 5.599809 1.928700 1.517627 10 1 0 3.744059 -0.227548 1.077147 11 1 0 5.472257 -0.249997 0.979575 12 6 0 5.585279 -0.538645 3.884653 13 1 0 5.957435 -1.274567 4.571358 14 6 0 5.667915 0.815705 4.219551 15 1 0 6.102921 1.100338 5.158377 16 6 0 4.781129 -0.916694 2.842103 17 1 0 4.569516 -1.956241 2.675297 18 6 0 4.940871 1.724098 3.496051 19 1 0 4.855482 2.738764 3.837338 20 6 0 2.860945 -0.362559 3.904280 21 1 0 2.977506 -1.189895 4.562118 22 6 0 2.945961 0.966993 4.237648 23 1 0 3.139753 1.366875 5.203620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288865 0.000000 3 O 1.395598 1.395194 0.000000 4 O 3.415783 1.191028 2.266503 0.000000 5 O 1.191108 3.415767 2.266755 4.477712 0.000000 6 C 3.469058 2.916456 3.184335 3.410917 4.304577 7 C 2.917060 3.480566 3.192876 4.319876 3.405966 8 H 3.348108 2.425249 2.651228 2.692786 4.203155 9 H 4.515192 3.908529 4.195190 4.218735 5.271045 10 H 2.427309 3.368008 2.668192 4.228232 2.684234 11 H 3.912152 4.525936 4.205273 5.285628 4.218370 12 C 3.791211 4.190605 4.448631 5.108564 4.456167 13 H 4.459837 5.046770 5.290935 5.999115 5.007169 14 C 4.189203 3.786766 4.444911 4.450990 5.107560 15 H 5.046099 4.452451 5.285799 4.997029 5.999956 16 C 2.839882 3.783392 3.623202 4.815884 3.311035 17 H 2.982324 4.471534 4.048301 5.582217 3.072686 18 C 3.775099 2.832876 3.613348 3.305730 4.806614 19 H 4.461478 2.970808 4.034182 3.060807 5.571218 20 C 1.481017 2.310196 2.307958 3.475737 2.435653 21 H 2.210779 3.306259 3.278796 4.442662 2.813754 22 C 2.310167 1.481107 2.307770 2.435474 3.475923 23 H 3.306128 2.210085 3.278153 2.812362 4.443047 6 7 8 9 10 6 C 0.000000 7 C 1.558377 0.000000 8 H 1.078944 2.198316 0.000000 9 H 1.084761 2.163174 1.730874 0.000000 10 H 2.198914 1.079013 2.354831 2.878755 0.000000 11 H 2.163310 1.084790 2.879520 2.247775 1.731096 12 C 2.901517 2.497752 3.828617 3.419184 3.371789 13 H 3.973446 3.459205 4.896363 4.440054 4.266707 14 C 2.498050 2.901060 3.372165 2.922976 3.829399 15 H 3.459489 3.972922 4.267506 3.767541 4.897340 16 C 2.559744 1.518680 3.328244 3.243569 2.159978 17 H 3.526560 2.210969 4.198236 4.182638 2.494763 18 C 1.518827 2.560243 2.160816 2.095285 3.330521 19 H 2.211078 3.527272 2.497087 2.567350 4.201537 20 C 3.251521 2.907284 3.461896 4.295038 2.964928 21 H 4.104707 3.569740 4.455480 5.086357 3.695772 22 C 2.905915 3.256465 2.962887 3.919988 3.471693 23 H 3.572356 4.109431 3.699949 4.466997 4.464879 11 12 13 14 15 11 H 0.000000 12 C 2.921570 0.000000 13 H 3.766437 1.073147 0.000000 14 C 3.416350 1.397587 2.139352 0.000000 15 H 4.436612 2.139297 2.450699 1.073145 0.000000 16 C 2.095508 1.369851 2.121814 2.384316 3.343752 17 H 2.569374 2.122238 2.446639 3.357809 4.226072 18 C 3.242233 2.384592 3.343901 1.370118 2.121972 19 H 4.180899 3.358014 4.226099 2.122332 2.446568 20 C 3.922438 2.730089 3.296211 3.060520 3.771371 21 H 4.465625 2.771924 2.981146 3.373141 3.920320 22 C 4.298637 3.059011 3.768942 2.726215 3.291188 23 H 5.088949 3.369165 3.913604 2.768354 2.975475 16 17 18 19 20 16 C 0.000000 17 H 1.073900 0.000000 18 C 2.725243 3.788988 0.000000 19 H 3.789248 4.845120 1.073925 0.000000 20 C 2.263270 2.639969 2.974371 3.687935 0.000000 21 H 2.507218 2.584932 3.671873 4.414347 1.063401 22 C 2.977191 3.690822 2.258947 2.635468 1.373343 23 H 3.672269 4.413585 2.507474 2.586993 2.181045 21 22 23 21 H 0.000000 22 C 2.181385 0.000000 23 H 2.641007 1.063278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434113 1.147562 -0.206377 2 6 0 -1.441738 -1.141288 -0.203695 3 8 0 -1.966907 0.005354 0.392942 4 8 0 -1.825055 -2.234149 0.074283 5 8 0 -1.809477 2.243535 0.070544 6 6 0 0.936078 -0.773673 1.444506 7 6 0 0.947607 0.784650 1.438295 8 1 0 -0.019217 -1.163189 1.760430 9 1 0 1.661302 -1.120762 2.172713 10 1 0 -0.001126 1.191558 1.752306 11 1 0 1.679517 1.126914 2.162127 12 6 0 2.301735 0.686541 -0.658244 13 1 0 2.858688 1.206301 -1.414086 14 6 0 2.293764 -0.711006 -0.651447 15 1 0 2.845238 -1.244331 -1.401835 16 6 0 1.381137 1.359227 0.101022 17 1 0 1.256902 2.419256 -0.017995 18 6 0 1.364389 -1.365938 0.113113 19 1 0 1.228952 -2.425731 0.004439 20 6 0 -0.384834 0.685247 -1.143762 21 1 0 -0.073507 1.316828 -1.940633 22 6 0 -0.388082 -0.688088 -1.140763 23 1 0 -0.080900 -1.324164 -1.935501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024266 0.9007860 0.6865963 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3090387227 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603590047 A.U. after 13 cycles Convg = 0.2594D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024593 0.000081105 -0.000088869 2 6 -0.000062851 -0.000047943 -0.000122526 3 8 -0.000095024 -0.000066188 -0.000138704 4 8 -0.000029143 0.000314720 0.000016579 5 8 -0.000054223 -0.000139096 -0.000060786 6 6 0.000020099 0.000165369 -0.000057760 7 6 -0.000054953 -0.000144220 0.000009770 8 1 0.000004400 0.000051779 0.000041076 9 1 -0.000000297 0.000013271 -0.000006388 10 1 0.000008173 -0.000007908 -0.000012322 11 1 -0.000009171 -0.000025358 0.000002209 12 6 -0.000008870 -0.000006489 0.000028811 13 1 -0.000003219 0.000013438 0.000011264 14 6 -0.000005113 0.000023417 0.000002671 15 1 -0.000002385 0.000004978 0.000000471 16 6 -0.000074677 -0.000073436 -0.000068717 17 1 0.000006114 -0.000061163 0.000014014 18 6 0.000019670 0.000017679 0.000077028 19 1 -0.000003214 0.000046448 0.000011889 20 6 0.000235685 0.000112031 0.000256910 21 1 0.000003837 0.000062930 -0.000055905 22 6 -0.000018541 -0.000345724 0.000104604 23 1 0.000099110 0.000010360 0.000034681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345724 RMS 0.000090841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284495 RMS 0.000060747 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 50 52 53 54 55 56 58 59 60 61 62 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04261 0.00013 0.00282 0.00439 0.00755 Eigenvalues --- 0.00807 0.00917 0.01155 0.01323 0.01495 Eigenvalues --- 0.01548 0.01732 0.02083 0.02249 0.02495 Eigenvalues --- 0.02760 0.03386 0.03511 0.03594 0.04317 Eigenvalues --- 0.04570 0.05094 0.05332 0.06247 0.06366 Eigenvalues --- 0.07200 0.07494 0.08498 0.08757 0.09731 Eigenvalues --- 0.13236 0.14283 0.14385 0.14438 0.17282 Eigenvalues --- 0.18887 0.20103 0.20774 0.21156 0.22676 Eigenvalues --- 0.24133 0.25015 0.27922 0.29294 0.30715 Eigenvalues --- 0.30863 0.31821 0.32866 0.33738 0.39715 Eigenvalues --- 0.40156 0.40245 0.40445 0.40863 0.43080 Eigenvalues --- 0.44404 0.49539 0.52258 0.58106 0.78557 Eigenvalues --- 0.84431 0.94873 1.72887 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43618 -0.39931 -0.28826 -0.26780 -0.22055 R27 D98 D99 D87 D38 1 -0.20008 0.12635 0.12552 -0.12370 0.11469 RFO step: Lambda0=1.562435722D-08 Lambda=-2.24154483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00390489 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00013 0.00000 -0.00026 -0.00025 2.63705 R2 2.25087 0.00016 0.00000 0.00011 0.00011 2.25098 R3 2.79872 0.00019 0.00000 0.00052 0.00052 2.79924 R4 2.63653 0.00020 0.00000 0.00055 0.00055 2.63708 R5 2.25072 0.00028 0.00000 0.00024 0.00025 2.25097 R6 4.58306 -0.00002 0.00000 0.00184 0.00185 4.58490 R7 2.79889 0.00023 0.00000 0.00022 0.00022 2.79911 R8 5.08863 -0.00001 0.00000 -0.01046 -0.01046 5.07817 R9 2.03891 -0.00004 0.00000 0.00005 0.00006 2.03897 R10 2.04990 0.00001 0.00000 0.00005 0.00005 2.04995 R11 2.87017 -0.00002 0.00000 -0.00007 -0.00006 2.87011 R12 2.03904 0.00000 0.00000 -0.00005 -0.00005 2.03899 R13 2.04996 0.00000 0.00000 -0.00003 -0.00003 2.04992 R14 2.86989 -0.00010 0.00000 0.00035 0.00035 2.87023 R15 5.59905 0.00010 0.00000 0.00257 0.00255 5.60160 R16 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R17 2.64106 0.00014 0.00000 0.00005 0.00005 2.64111 R18 2.58864 0.00012 0.00000 0.00031 0.00031 2.58895 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 R20 2.58915 0.00002 0.00000 -0.00015 -0.00015 2.58900 R21 2.02938 -0.00002 0.00000 0.00011 0.00012 2.02949 R22 4.27696 -0.00003 0.00000 -0.00522 -0.00522 4.27174 R23 4.73796 -0.00008 0.00000 -0.00089 -0.00089 4.73707 R24 4.98882 0.00006 0.00000 -0.00567 -0.00567 4.98315 R25 2.02942 0.00000 0.00000 0.00008 0.00008 2.02951 R26 4.26879 0.00000 0.00000 0.00422 0.00421 4.27300 R27 4.73844 -0.00002 0.00000 -0.00116 -0.00117 4.73727 R28 4.98031 0.00005 0.00000 0.00511 0.00511 4.98542 R29 2.00954 -0.00004 0.00000 -0.00007 -0.00007 2.00947 R30 2.59524 -0.00007 0.00000 -0.00032 -0.00032 2.59492 R31 2.00931 0.00006 0.00000 0.00006 0.00006 2.00937 A1 2.13284 0.00001 0.00000 0.00035 0.00035 2.13319 A2 1.86168 0.00002 0.00000 -0.00007 -0.00007 1.86160 A3 2.28849 -0.00003 0.00000 -0.00027 -0.00027 2.28822 A4 2.13313 0.00008 0.00000 -0.00008 -0.00007 2.13306 A5 1.45240 0.00009 0.00000 0.00744 0.00744 1.45984 A6 1.86174 -0.00003 0.00000 0.00001 0.00000 1.86175 A7 2.28814 -0.00005 0.00000 0.00008 0.00007 2.28821 A8 1.92334 -0.00005 0.00000 -0.00005 -0.00005 1.92329 A9 1.85445 0.00000 0.00000 -0.00004 -0.00003 1.85442 A10 1.94505 0.00002 0.00000 -0.00064 -0.00065 1.94440 A11 1.84955 0.00000 0.00000 0.00020 0.00019 1.84974 A12 1.85467 0.00000 0.00000 -0.00015 -0.00015 1.85451 A13 1.94397 0.00001 0.00000 0.00041 0.00041 1.94438 A14 1.84999 -0.00003 0.00000 -0.00025 -0.00025 1.84974 A15 1.85348 0.00002 0.00000 -0.00130 -0.00131 1.85216 A16 2.15796 0.00005 0.00000 0.00274 0.00272 2.16068 A17 0.88557 0.00008 0.00000 0.00056 0.00056 0.88613 A18 1.33422 -0.00002 0.00000 -0.00068 -0.00068 1.33355 A19 2.08369 -0.00008 0.00000 -0.00011 -0.00011 2.08358 A20 2.09593 -0.00004 0.00000 -0.00015 -0.00015 2.09578 A21 2.07661 0.00011 0.00000 0.00008 0.00008 2.07669 A22 2.08361 -0.00004 0.00000 -0.00012 -0.00012 2.08349 A23 2.07668 0.00007 0.00000 0.00010 0.00010 2.07678 A24 2.09580 -0.00004 0.00000 0.00007 0.00007 2.09586 A25 2.08762 0.00009 0.00000 -0.00016 -0.00016 2.08745 A26 2.02419 -0.00007 0.00000 -0.00005 -0.00005 2.02414 A27 1.72024 0.00003 0.00000 0.00129 0.00129 1.72153 A28 2.14721 0.00001 0.00000 0.00185 0.00184 2.14905 A29 2.09560 -0.00001 0.00000 0.00003 0.00003 2.09563 A30 1.64416 -0.00011 0.00000 -0.00028 -0.00028 1.64388 A31 1.50100 -0.00007 0.00000 -0.00222 -0.00222 1.49878 A32 1.42965 0.00003 0.00000 0.00097 0.00097 1.43062 A33 2.08753 0.00004 0.00000 -0.00008 -0.00008 2.08746 A34 2.02412 -0.00006 0.00000 0.00018 0.00019 2.02431 A35 1.72216 0.00003 0.00000 -0.00115 -0.00115 1.72100 A36 2.14974 0.00004 0.00000 -0.00150 -0.00150 2.14823 A37 2.09532 0.00003 0.00000 0.00003 0.00002 2.09534 A38 1.64391 -0.00008 0.00000 0.00012 0.00012 1.64403 A39 1.49784 -0.00007 0.00000 0.00211 0.00211 1.49994 A40 1.43142 0.00002 0.00000 -0.00104 -0.00103 1.43039 A41 1.68278 -0.00007 0.00000 -0.00226 -0.00226 1.68052 A42 1.53644 -0.00002 0.00000 -0.00418 -0.00417 1.53227 A43 2.09015 0.00001 0.00000 -0.00042 -0.00042 2.08973 A44 1.88504 0.00002 0.00000 0.00009 0.00009 1.88514 A45 1.87385 0.00010 0.00000 0.00069 0.00068 1.87453 A46 1.31541 -0.00004 0.00000 0.00318 0.00318 1.31859 A47 2.28811 0.00009 0.00000 0.00131 0.00129 2.28941 A48 2.20962 -0.00003 0.00000 -0.00014 -0.00014 2.20948 A49 1.67991 -0.00003 0.00000 0.00167 0.00167 1.68157 A50 1.53061 -0.00002 0.00000 0.00369 0.00368 1.53429 A51 1.88499 0.00003 0.00000 0.00000 0.00001 1.88500 A52 2.08905 0.00002 0.00000 0.00053 0.00053 2.08958 A53 0.81177 -0.00002 0.00000 -0.00070 -0.00070 0.81108 A54 0.91777 -0.00003 0.00000 -0.00116 -0.00115 0.91661 A55 1.73371 0.00012 0.00000 0.00464 0.00463 1.73834 A56 2.21428 -0.00006 0.00000 -0.00593 -0.00593 2.20835 A57 1.87491 0.00007 0.00000 -0.00038 -0.00038 1.87453 A58 2.29005 0.00006 0.00000 -0.00090 -0.00091 2.28914 A59 1.32132 -0.00002 0.00000 -0.00391 -0.00391 1.31742 A60 2.20919 -0.00006 0.00000 0.00037 0.00037 2.20956 D1 3.04266 -0.00006 0.00000 -0.00090 -0.00090 3.04176 D2 -0.11699 -0.00003 0.00000 -0.00091 -0.00091 -0.11790 D3 -1.86205 -0.00008 0.00000 0.00234 0.00235 -1.85971 D4 -2.25038 -0.00008 0.00000 0.00251 0.00251 -2.24786 D5 2.77806 -0.00002 0.00000 0.00124 0.00125 2.77930 D6 0.06880 0.00001 0.00000 0.00223 0.00223 0.07103 D7 1.25925 -0.00004 0.00000 0.00234 0.00234 1.26160 D8 0.87093 -0.00004 0.00000 0.00251 0.00251 0.87344 D9 -0.38382 0.00002 0.00000 0.00124 0.00124 -0.38258 D10 -3.09308 0.00005 0.00000 0.00223 0.00222 -3.09086 D11 -3.04115 0.00004 0.00000 -0.00045 -0.00045 -3.04160 D12 1.75647 0.00005 0.00000 0.00195 0.00194 1.75841 D13 0.11834 0.00003 0.00000 -0.00061 -0.00061 0.11773 D14 -1.77646 0.00008 0.00000 0.00950 0.00949 -1.76697 D15 1.85830 0.00004 0.00000 0.00228 0.00228 1.86058 D16 2.24630 0.00004 0.00000 0.00257 0.00256 2.24886 D17 -0.07257 -0.00003 0.00000 0.00204 0.00204 -0.07053 D18 -2.77853 0.00000 0.00000 0.00012 0.00011 -2.77841 D19 -1.26320 0.00003 0.00000 0.00210 0.00210 -1.26110 D20 -0.87520 0.00003 0.00000 0.00238 0.00238 -0.87281 D21 3.08912 -0.00004 0.00000 0.00186 0.00186 3.09098 D22 0.38316 -0.00001 0.00000 -0.00007 -0.00006 0.38310 D23 -2.77487 -0.00003 0.00000 -0.00745 -0.00744 -2.78231 D24 -2.39453 0.00003 0.00000 -0.00970 -0.00973 -2.40426 D25 -2.73567 0.00000 0.00000 -0.00236 -0.00236 -2.73803 D26 -0.76796 -0.00002 0.00000 -0.00756 -0.00755 -0.77551 D27 -0.38762 0.00004 0.00000 -0.00982 -0.00984 -0.39747 D28 -0.72876 0.00001 0.00000 -0.00248 -0.00247 -0.73123 D29 2.77655 -0.00005 0.00000 0.00263 0.00261 2.77917 D30 -0.77397 -0.00002 0.00000 0.00296 0.00295 -0.77102 D31 1.03324 0.00001 0.00000 0.00320 0.00319 1.03643 D32 0.93105 -0.00002 0.00000 0.00085 0.00084 0.93189 D33 -1.49670 -0.00004 0.00000 0.00237 0.00236 -1.49434 D34 1.23596 -0.00001 0.00000 0.00271 0.00271 1.23867 D35 3.04317 0.00002 0.00000 0.00294 0.00294 3.04611 D36 2.94098 -0.00001 0.00000 0.00060 0.00060 2.94157 D37 -2.78013 0.00003 0.00000 0.00187 0.00187 -2.77825 D38 0.76925 0.00000 0.00000 0.00232 0.00232 0.77157 D39 -1.03765 -0.00006 0.00000 0.00228 0.00228 -1.03538 D40 -0.93201 0.00001 0.00000 0.00001 0.00001 -0.93200 D41 1.49316 0.00004 0.00000 0.00199 0.00199 1.49515 D42 -1.24065 0.00002 0.00000 0.00244 0.00244 -1.23821 D43 -3.04755 -0.00005 0.00000 0.00240 0.00240 -3.04516 D44 -2.94192 0.00003 0.00000 0.00013 0.00013 -2.94179 D45 -2.16170 -0.00001 0.00000 -0.00697 -0.00697 -2.16867 D46 -1.63071 0.00000 0.00000 -0.00704 -0.00705 -1.63776 D47 2.28522 0.00001 0.00000 -0.00215 -0.00215 2.28307 D48 -1.35522 0.00001 0.00000 -0.00290 -0.00290 -1.35812 D49 0.61192 -0.00001 0.00000 0.00188 0.00188 0.61380 D50 1.14291 0.00000 0.00000 0.00181 0.00180 1.14472 D51 -1.22434 0.00001 0.00000 0.00669 0.00670 -1.21764 D52 1.41840 0.00001 0.00000 0.00595 0.00595 1.42436 D53 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D54 -2.89322 0.00005 0.00000 -0.00092 -0.00092 -2.89413 D55 2.89527 -0.00005 0.00000 -0.00151 -0.00152 2.89375 D56 0.00139 0.00000 0.00000 -0.00177 -0.00176 -0.00038 D57 -2.78101 0.00000 0.00000 -0.00037 -0.00037 -2.78137 D58 -0.06400 0.00002 0.00000 -0.00086 -0.00086 -0.06486 D59 1.71624 0.00002 0.00000 -0.00167 -0.00167 1.71457 D60 1.30194 0.00001 0.00000 -0.00108 -0.00107 1.30087 D61 0.60935 0.00006 0.00000 0.00047 0.00048 0.60982 D62 -2.95683 0.00007 0.00000 -0.00002 -0.00001 -2.95684 D63 -1.17660 0.00007 0.00000 -0.00083 -0.00083 -1.17742 D64 -1.59089 0.00006 0.00000 -0.00024 -0.00023 -1.59112 D65 -0.60977 -0.00007 0.00000 0.00018 0.00018 -0.60959 D66 2.95756 -0.00008 0.00000 -0.00020 -0.00021 2.95734 D67 1.17824 -0.00007 0.00000 -0.00111 -0.00111 1.17713 D68 1.59141 -0.00005 0.00000 -0.00026 -0.00027 1.59113 D69 2.78130 -0.00002 0.00000 -0.00005 -0.00004 2.78126 D70 0.06544 -0.00002 0.00000 -0.00043 -0.00044 0.06501 D71 -1.71387 -0.00002 0.00000 -0.00133 -0.00134 -1.71521 D72 -1.30071 0.00000 0.00000 -0.00049 -0.00050 -1.30121 D73 0.83696 -0.00014 0.00000 0.00514 0.00513 0.84209 D74 -1.10324 -0.00016 0.00000 0.00573 0.00572 -1.09752 D75 2.94538 -0.00007 0.00000 0.00514 0.00513 2.95052 D76 1.00518 -0.00008 0.00000 0.00573 0.00572 1.01090 D77 -0.84489 0.00007 0.00000 0.00513 0.00514 -0.83976 D78 -0.41293 0.00001 0.00000 -0.00105 -0.00105 -0.41398 D79 1.09442 0.00011 0.00000 0.00568 0.00568 1.10010 D80 -2.95352 0.00004 0.00000 0.00539 0.00539 -2.94813 D81 -2.52155 -0.00002 0.00000 -0.00079 -0.00079 -2.52234 D82 -1.01420 0.00008 0.00000 0.00594 0.00594 -1.00827 D83 0.00227 0.00001 0.00000 -0.00257 -0.00257 -0.00030 D84 -0.96854 0.00001 0.00000 -0.00373 -0.00374 -0.97227 D85 -1.79238 0.00000 0.00000 -0.00430 -0.00429 -1.79668 D86 -1.79898 -0.00003 0.00000 -0.00738 -0.00737 -1.80635 D87 2.66984 0.00001 0.00000 -0.00044 -0.00044 2.66940 D88 1.79974 -0.00002 0.00000 -0.00479 -0.00480 1.79495 D89 0.82893 -0.00002 0.00000 -0.00595 -0.00596 0.82297 D90 0.00508 -0.00002 0.00000 -0.00652 -0.00652 -0.00143 D91 -0.00151 -0.00006 0.00000 -0.00960 -0.00959 -0.01110 D92 -1.81588 -0.00002 0.00000 -0.00266 -0.00266 -1.81854 D93 1.81090 0.00004 0.00000 -0.00776 -0.00777 1.80313 D94 0.84009 0.00004 0.00000 -0.00892 -0.00893 0.83116 D95 0.01624 0.00003 0.00000 -0.00949 -0.00949 0.00676 D96 0.00964 0.00000 0.00000 -0.01256 -0.01256 -0.00292 D97 -1.80472 0.00004 0.00000 -0.00563 -0.00563 -1.81035 D98 -2.66908 0.00003 0.00000 -0.00142 -0.00142 -2.67051 D99 2.64329 0.00003 0.00000 -0.00258 -0.00259 2.64070 D100 1.81944 0.00002 0.00000 -0.00315 -0.00314 1.81630 D101 1.81284 -0.00001 0.00000 -0.00622 -0.00622 1.80663 D102 -0.00152 0.00003 0.00000 0.00071 0.00071 -0.00081 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.018774 0.001800 NO RMS Displacement 0.003902 0.001200 NO Predicted change in Energy=-1.113294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977883 -0.487750 2.724711 2 6 0 2.115588 1.730021 3.274115 3 8 0 1.639286 0.809969 2.339227 4 8 0 1.860867 2.891772 3.208432 5 8 0 1.591682 -1.447084 2.133609 6 6 0 4.733895 1.506185 2.009632 7 6 0 4.638878 -0.003631 1.633993 8 1 0 3.883480 2.061784 1.645907 9 1 0 5.604681 1.928987 1.520012 10 1 0 3.739461 -0.220180 1.078680 11 1 0 5.467249 -0.248359 0.977760 12 6 0 5.584075 -0.539531 3.883237 13 1 0 5.955544 -1.276956 4.568705 14 6 0 5.668716 0.814203 4.220234 15 1 0 6.103967 1.096606 5.159622 16 6 0 4.778118 -0.915097 2.840967 17 1 0 4.565113 -1.954197 2.672760 18 6 0 4.943551 1.724904 3.497900 19 1 0 4.859510 2.739162 3.840866 20 6 0 2.862443 -0.362682 3.906296 21 1 0 2.980372 -1.187886 4.566504 22 6 0 2.944852 0.967760 4.236042 23 1 0 3.138176 1.370991 5.200750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288955 0.000000 3 O 1.395465 1.395484 0.000000 4 O 3.415970 1.191161 2.266831 0.000000 5 O 1.191165 3.416024 2.266899 4.478100 0.000000 6 C 3.476020 2.916256 3.189037 3.407530 4.314009 7 C 2.916322 3.473117 3.186982 4.310402 3.408604 8 H 3.360839 2.426225 2.661604 2.687253 4.219282 9 H 4.521679 3.910273 4.200914 4.218278 5.280012 10 H 2.425731 3.355619 2.657240 4.212981 2.689075 11 H 3.909581 4.518945 4.198447 5.276582 4.218170 12 C 3.788071 4.189546 4.445951 5.107982 4.452421 13 H 4.454766 5.046101 5.287335 5.999585 5.000193 14 C 4.189740 3.789272 4.446855 4.454184 5.107801 15 H 5.046141 4.456850 5.288683 5.003365 5.998985 16 C 2.835041 3.778006 3.616610 4.810160 3.307075 17 H 2.974378 4.464892 4.038852 5.575241 3.064170 18 C 3.780059 2.836808 3.619089 3.308824 4.812258 19 H 4.467946 2.978033 4.043087 3.068407 5.578359 20 C 1.481294 2.310162 2.308015 3.475866 2.435812 21 H 2.210741 3.306403 3.278827 4.443115 2.813294 22 C 2.310338 1.481224 2.308097 2.435740 3.476027 23 H 3.306352 2.210545 3.278678 2.813116 4.443033 6 7 8 9 10 6 C 0.000000 7 C 1.558742 0.000000 8 H 1.078977 2.199251 0.000000 9 H 1.084785 2.163511 1.730901 0.000000 10 H 2.199069 1.078989 2.355811 2.879711 0.000000 11 H 2.163561 1.084774 2.879498 2.248057 1.730962 12 C 2.901406 2.497936 3.829426 3.417432 3.371961 13 H 3.973306 3.459407 4.897283 4.437985 4.267091 14 C 2.497898 2.901389 3.372045 2.921994 3.829012 15 H 3.459377 3.973293 4.267121 3.766816 4.896825 16 C 2.560406 1.518863 3.330220 3.242984 2.160410 17 H 3.527389 2.211151 4.200852 4.181944 2.495918 18 C 1.518795 2.560236 2.160351 2.095420 3.329536 19 H 2.211206 3.527305 2.495861 2.568663 4.200224 20 C 3.254586 2.906544 3.468416 4.297205 2.963930 21 H 4.107367 3.571095 4.461597 5.087535 3.698322 22 C 2.906455 3.253303 2.964238 3.921157 3.465767 23 H 3.570411 4.106512 3.697239 4.465741 4.459241 11 12 13 14 15 11 H 0.000000 12 C 2.922367 0.000000 13 H 3.767138 1.073150 0.000000 14 C 3.418079 1.397615 2.139310 0.000000 15 H 4.438728 2.139250 2.450512 1.073146 0.000000 16 C 2.095467 1.370015 2.121874 2.384537 3.343797 17 H 2.568416 2.122456 2.446745 3.358073 4.226104 18 C 3.243322 2.384622 3.343937 1.370039 2.121942 19 H 4.182345 3.358068 4.226139 2.122311 2.446586 20 C 3.921022 2.727469 3.292712 3.059213 3.769326 21 H 4.466134 2.768842 2.976505 3.369786 3.915040 22 C 4.296259 3.059721 3.770103 2.728235 3.293874 23 H 5.087291 3.371700 3.917738 2.770390 2.978741 16 17 18 19 20 16 C 0.000000 17 H 1.073962 0.000000 18 C 2.725533 3.789440 0.000000 19 H 3.789463 4.845489 1.073969 0.000000 20 C 2.260508 2.636971 2.975872 3.689715 0.000000 21 H 2.506747 2.585518 3.671557 4.413550 1.063364 22 C 2.975272 3.688757 2.261176 2.638171 1.373172 23 H 3.672081 4.414041 2.506857 2.585376 2.181115 21 22 23 21 H 0.000000 22 C 2.181119 0.000000 23 H 2.641027 1.063311 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438518 1.143899 -0.204815 2 6 0 -1.436959 -1.145055 -0.205302 3 8 0 -1.966658 -0.001054 0.393075 4 8 0 -1.815678 -2.239905 0.071716 5 8 0 -1.818507 2.238194 0.072679 6 6 0 0.942688 -0.780922 1.440674 7 6 0 0.940112 0.777816 1.442314 8 1 0 -0.008440 -1.181493 1.755457 9 1 0 1.672095 -1.125100 2.166116 10 1 0 -0.012648 1.174313 1.757362 11 1 0 1.667893 1.122952 2.168916 12 6 0 2.296775 0.701686 -0.653719 13 1 0 2.850319 1.229839 -1.406245 14 6 0 2.298575 -0.695926 -0.655476 15 1 0 2.853499 -1.220669 -1.409364 16 6 0 1.370576 1.363435 0.108636 17 1 0 1.239102 2.423344 -0.004073 18 6 0 1.374403 -1.362094 0.105534 19 1 0 1.246230 -2.422137 -0.009742 20 6 0 -0.386555 0.686813 -1.142192 21 1 0 -0.076971 1.321174 -1.937483 22 6 0 -0.385789 -0.686359 -1.142673 23 1 0 -0.076176 -1.319853 -1.938572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022654 0.9009529 0.6866536 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3073980332 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591107 A.U. after 12 cycles Convg = 0.2619D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015273 0.000001764 -0.000054265 2 6 -0.000050172 0.000054059 -0.000044709 3 8 -0.000064152 -0.000003262 -0.000055751 4 8 0.000010254 0.000037839 -0.000009693 5 8 -0.000001966 -0.000013343 -0.000004831 6 6 0.000031957 0.000032530 0.000012629 7 6 -0.000046547 -0.000044785 -0.000011626 8 1 -0.000018847 -0.000013757 0.000001625 9 1 0.000000821 -0.000002924 0.000002134 10 1 0.000012321 0.000009198 -0.000002097 11 1 -0.000001192 0.000004799 0.000003226 12 6 -0.000024580 0.000005055 0.000030306 13 1 0.000009236 0.000006949 0.000002093 14 6 -0.000015174 0.000000022 -0.000010381 15 1 0.000004273 0.000004468 -0.000002815 16 6 -0.000001889 -0.000001007 -0.000039972 17 1 0.000019816 -0.000017571 0.000006139 18 6 0.000024088 -0.000002970 0.000024534 19 1 -0.000015047 0.000004669 0.000005276 20 6 0.000070970 -0.000000675 0.000100029 21 1 -0.000005859 0.000034388 -0.000023415 22 6 0.000042322 -0.000087125 0.000070504 23 1 0.000034641 -0.000008320 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100029 RMS 0.000030783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112328 RMS 0.000015690 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 48 50 52 53 54 55 56 58 59 60 61 62 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04236 0.00039 0.00253 0.00399 0.00644 Eigenvalues --- 0.00891 0.00967 0.01104 0.01324 0.01474 Eigenvalues --- 0.01550 0.01722 0.02086 0.02260 0.02492 Eigenvalues --- 0.02750 0.03380 0.03501 0.03599 0.04308 Eigenvalues --- 0.04546 0.05089 0.05328 0.06227 0.06362 Eigenvalues --- 0.07194 0.07494 0.08493 0.08760 0.09744 Eigenvalues --- 0.13244 0.14288 0.14386 0.14449 0.17298 Eigenvalues --- 0.18987 0.20123 0.20774 0.21161 0.22689 Eigenvalues --- 0.24155 0.25015 0.28186 0.29313 0.30717 Eigenvalues --- 0.30870 0.31869 0.32869 0.33732 0.39715 Eigenvalues --- 0.40156 0.40245 0.40446 0.40861 0.43087 Eigenvalues --- 0.44421 0.49572 0.52251 0.58138 0.78703 Eigenvalues --- 0.84429 0.95130 1.73255 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43395 -0.39987 -0.28524 -0.26721 -0.21386 R27 D98 D99 D87 D92 1 -0.19607 0.13114 0.12581 -0.12470 -0.11623 RFO step: Lambda0=7.463277288D-10 Lambda=-3.50482706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138361 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63705 0.00004 0.00000 0.00013 0.00013 2.63717 R2 2.25098 0.00001 0.00000 0.00003 0.00003 2.25100 R3 2.79924 0.00009 0.00000 0.00042 0.00042 2.79966 R4 2.63708 0.00006 0.00000 0.00014 0.00014 2.63722 R5 2.25097 0.00003 0.00000 0.00001 0.00001 2.25098 R6 4.58490 -0.00001 0.00000 0.00011 0.00011 4.58501 R7 2.79911 0.00011 0.00000 0.00055 0.00055 2.79965 R8 5.07817 0.00000 0.00000 0.00421 0.00421 5.08239 R9 2.03897 0.00001 0.00000 -0.00004 -0.00004 2.03893 R10 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04993 R11 2.87011 -0.00001 0.00000 0.00007 0.00007 2.87017 R12 2.03899 -0.00001 0.00000 -0.00001 -0.00001 2.03899 R13 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R14 2.87023 -0.00001 0.00000 -0.00003 -0.00003 2.87020 R15 5.60160 0.00001 0.00000 -0.00055 -0.00055 5.60105 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.64111 0.00001 0.00000 -0.00002 -0.00002 2.64109 R18 2.58895 0.00004 0.00000 0.00003 0.00003 2.58898 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58900 -0.00002 0.00000 -0.00001 -0.00001 2.58899 R21 2.02949 0.00000 0.00000 0.00002 0.00002 2.02951 R22 4.27174 -0.00001 0.00000 0.00025 0.00025 4.27200 R23 4.73707 -0.00001 0.00000 -0.00131 -0.00131 4.73576 R24 4.98315 0.00002 0.00000 0.00090 0.00090 4.98405 R25 2.02951 0.00000 0.00000 0.00002 0.00002 2.02953 R26 4.27300 0.00000 0.00000 -0.00062 -0.00062 4.27238 R27 4.73727 -0.00001 0.00000 -0.00018 -0.00018 4.73710 R28 4.98542 0.00000 0.00000 -0.00084 -0.00084 4.98458 R29 2.00947 -0.00003 0.00000 -0.00014 -0.00014 2.00933 R30 2.59492 -0.00002 0.00000 -0.00014 -0.00014 2.59478 R31 2.00937 0.00001 0.00000 0.00003 0.00003 2.00940 A1 2.13319 0.00000 0.00000 -0.00005 -0.00005 2.13313 A2 1.86160 0.00002 0.00000 0.00014 0.00014 1.86175 A3 2.28822 -0.00001 0.00000 -0.00009 -0.00009 2.28813 A4 2.13306 0.00001 0.00000 0.00008 0.00009 2.13314 A5 1.45984 0.00002 0.00000 -0.00228 -0.00228 1.45756 A6 1.86175 0.00000 0.00000 -0.00006 -0.00006 1.86169 A7 2.28821 -0.00001 0.00000 -0.00003 -0.00003 2.28818 A8 1.92329 -0.00002 0.00000 -0.00004 -0.00004 1.92326 A9 1.85442 0.00000 0.00000 0.00006 0.00006 1.85448 A10 1.94440 0.00001 0.00000 0.00015 0.00015 1.94455 A11 1.84974 0.00000 0.00000 0.00005 0.00005 1.84979 A12 1.85451 -0.00001 0.00000 0.00002 0.00002 1.85454 A13 1.94438 0.00002 0.00000 -0.00001 -0.00001 1.94438 A14 1.84974 0.00000 0.00000 0.00002 0.00002 1.84976 A15 1.85216 0.00002 0.00000 0.00061 0.00061 1.85277 A16 2.16068 0.00001 0.00000 -0.00079 -0.00080 2.15988 A17 0.88613 0.00002 0.00000 -0.00013 -0.00013 0.88600 A18 1.33355 -0.00001 0.00000 0.00028 0.00028 1.33382 A19 2.08358 -0.00002 0.00000 -0.00008 -0.00008 2.08350 A20 2.09578 0.00000 0.00000 0.00006 0.00006 2.09584 A21 2.07669 0.00002 0.00000 0.00010 0.00010 2.07679 A22 2.08349 0.00000 0.00000 0.00001 0.00001 2.08350 A23 2.07678 0.00001 0.00000 0.00003 0.00003 2.07681 A24 2.09586 0.00000 0.00000 -0.00004 -0.00004 2.09582 A25 2.08745 0.00003 0.00000 -0.00012 -0.00012 2.08733 A26 2.02414 -0.00001 0.00000 0.00019 0.00020 2.02434 A27 1.72153 0.00000 0.00000 -0.00041 -0.00041 1.72113 A28 2.14905 -0.00001 0.00000 -0.00050 -0.00050 2.14856 A29 2.09563 -0.00002 0.00000 -0.00017 -0.00017 2.09546 A30 1.64388 -0.00002 0.00000 0.00024 0.00024 1.64411 A31 1.49878 -0.00002 0.00000 0.00100 0.00100 1.49977 A32 1.43062 0.00001 0.00000 -0.00038 -0.00038 1.43024 A33 2.08746 0.00000 0.00000 0.00003 0.00003 2.08748 A34 2.02431 -0.00001 0.00000 -0.00004 -0.00004 2.02426 A35 1.72100 0.00000 0.00000 0.00024 0.00024 1.72124 A36 2.14823 0.00001 0.00000 0.00048 0.00048 2.14871 A37 2.09534 0.00001 0.00000 0.00010 0.00010 2.09544 A38 1.64403 -0.00001 0.00000 -0.00026 -0.00026 1.64377 A39 1.49994 -0.00001 0.00000 -0.00109 -0.00109 1.49885 A40 1.43039 0.00000 0.00000 0.00052 0.00052 1.43090 A41 1.68052 -0.00002 0.00000 0.00100 0.00100 1.68152 A42 1.53227 0.00000 0.00000 0.00171 0.00171 1.53397 A43 2.08973 0.00000 0.00000 -0.00007 -0.00007 2.08965 A44 1.88514 0.00000 0.00000 -0.00010 -0.00010 1.88504 A45 1.87453 0.00001 0.00000 0.00021 0.00021 1.87474 A46 1.31859 0.00000 0.00000 -0.00138 -0.00138 1.31721 A47 2.28941 0.00001 0.00000 0.00009 0.00009 2.28950 A48 2.20948 0.00000 0.00000 0.00006 0.00006 2.20953 A49 1.68157 0.00000 0.00000 -0.00049 -0.00050 1.68108 A50 1.53429 0.00000 0.00000 -0.00124 -0.00124 1.53304 A51 1.88500 0.00000 0.00000 0.00010 0.00010 1.88510 A52 2.08958 0.00001 0.00000 0.00012 0.00012 2.08970 A53 0.81108 0.00000 0.00000 0.00016 0.00016 0.81123 A54 0.91661 0.00000 0.00000 0.00026 0.00026 0.91688 A55 1.73834 0.00001 0.00000 -0.00175 -0.00175 1.73660 A56 2.20835 -0.00001 0.00000 0.00153 0.00153 2.20988 A57 1.87453 0.00001 0.00000 -0.00008 -0.00008 1.87445 A58 2.28914 0.00001 0.00000 0.00003 0.00003 2.28917 A59 1.31742 -0.00001 0.00000 0.00081 0.00082 1.31823 A60 2.20956 -0.00001 0.00000 -0.00007 -0.00007 2.20949 D1 3.04176 0.00000 0.00000 0.00039 0.00039 3.04216 D2 -0.11790 0.00000 0.00000 0.00058 0.00058 -0.11732 D3 -1.85971 -0.00001 0.00000 -0.00136 -0.00136 -1.86107 D4 -2.24786 -0.00001 0.00000 -0.00154 -0.00154 -2.24940 D5 2.77930 0.00000 0.00000 -0.00099 -0.00098 2.77832 D6 0.07103 0.00000 0.00000 -0.00077 -0.00077 0.07026 D7 1.26160 0.00000 0.00000 -0.00115 -0.00115 1.26045 D8 0.87344 -0.00001 0.00000 -0.00133 -0.00132 0.87211 D9 -0.38258 0.00000 0.00000 -0.00077 -0.00077 -0.38335 D10 -3.09086 0.00000 0.00000 -0.00056 -0.00056 -3.09141 D11 -3.04160 0.00000 0.00000 -0.00038 -0.00038 -3.04198 D12 1.75841 -0.00001 0.00000 -0.00131 -0.00132 1.75709 D13 0.11773 0.00000 0.00000 -0.00021 -0.00021 0.11752 D14 -1.76697 0.00000 0.00000 -0.00317 -0.00318 -1.77015 D15 1.86058 0.00001 0.00000 -0.00055 -0.00055 1.86002 D16 2.24886 0.00001 0.00000 -0.00075 -0.00075 2.24811 D17 -0.07053 0.00000 0.00000 -0.00030 -0.00030 -0.07083 D18 -2.77841 0.00000 0.00000 -0.00058 -0.00058 -2.77900 D19 -1.26110 0.00001 0.00000 -0.00037 -0.00037 -1.26147 D20 -0.87281 0.00001 0.00000 -0.00057 -0.00057 -0.87338 D21 3.09098 0.00000 0.00000 -0.00011 -0.00011 3.09087 D22 0.38310 0.00000 0.00000 -0.00040 -0.00040 0.38270 D23 -2.78231 0.00000 0.00000 0.00212 0.00213 -2.78018 D24 -2.40426 0.00001 0.00000 0.00291 0.00291 -2.40135 D25 -2.73803 0.00000 0.00000 0.00042 0.00043 -2.73760 D26 -0.77551 0.00000 0.00000 0.00230 0.00230 -0.77321 D27 -0.39747 0.00001 0.00000 0.00309 0.00308 -0.39438 D28 -0.73123 0.00000 0.00000 0.00060 0.00060 -0.73064 D29 2.77917 -0.00001 0.00000 -0.00103 -0.00103 2.77813 D30 -0.77102 0.00000 0.00000 -0.00080 -0.00080 -0.77182 D31 1.03643 0.00000 0.00000 -0.00087 -0.00087 1.03555 D32 0.93189 0.00000 0.00000 0.00013 0.00013 0.93202 D33 -1.49434 0.00000 0.00000 -0.00085 -0.00085 -1.49519 D34 1.23867 0.00000 0.00000 -0.00062 -0.00062 1.23804 D35 3.04611 0.00000 0.00000 -0.00069 -0.00069 3.04542 D36 2.94157 0.00000 0.00000 0.00031 0.00031 2.94188 D37 -2.77825 0.00001 0.00000 -0.00082 -0.00082 -2.77907 D38 0.77157 0.00000 0.00000 -0.00054 -0.00054 0.77103 D39 -1.03538 -0.00001 0.00000 -0.00081 -0.00081 -1.03619 D40 -0.93200 0.00000 0.00000 0.00011 0.00011 -0.93189 D41 1.49515 0.00001 0.00000 -0.00086 -0.00086 1.49429 D42 -1.23821 0.00000 0.00000 -0.00058 -0.00058 -1.23879 D43 -3.04516 -0.00002 0.00000 -0.00085 -0.00085 -3.04601 D44 -2.94179 0.00000 0.00000 0.00007 0.00007 -2.94171 D45 -2.16867 0.00000 0.00000 0.00244 0.00243 -2.16624 D46 -1.63776 0.00000 0.00000 0.00242 0.00242 -1.63534 D47 2.28307 -0.00001 0.00000 0.00092 0.00092 2.28399 D48 -1.35812 -0.00001 0.00000 0.00014 0.00014 -1.35798 D49 0.61380 0.00000 0.00000 -0.00050 -0.00050 0.61330 D50 1.14472 0.00000 0.00000 -0.00051 -0.00051 1.14421 D51 -1.21764 -0.00001 0.00000 -0.00201 -0.00201 -1.21966 D52 1.42436 -0.00001 0.00000 -0.00279 -0.00279 1.42156 D53 0.00000 -0.00001 0.00000 0.00013 0.00013 0.00012 D54 -2.89413 0.00000 0.00000 0.00015 0.00015 -2.89398 D55 2.89375 0.00000 0.00000 0.00046 0.00045 2.89421 D56 -0.00038 0.00000 0.00000 0.00048 0.00048 0.00010 D57 -2.78137 -0.00001 0.00000 0.00024 0.00024 -2.78114 D58 -0.06486 0.00000 0.00000 0.00004 0.00004 -0.06482 D59 1.71457 0.00000 0.00000 0.00060 0.00060 1.71516 D60 1.30087 0.00001 0.00000 0.00023 0.00023 1.30110 D61 0.60982 -0.00001 0.00000 -0.00007 -0.00007 0.60976 D62 -2.95684 0.00001 0.00000 -0.00027 -0.00027 -2.95711 D63 -1.17742 0.00001 0.00000 0.00029 0.00029 -1.17713 D64 -1.59112 0.00001 0.00000 -0.00008 -0.00008 -1.59120 D65 -0.60959 -0.00001 0.00000 -0.00001 -0.00001 -0.60960 D66 2.95734 -0.00001 0.00000 -0.00022 -0.00022 2.95713 D67 1.17713 -0.00001 0.00000 0.00012 0.00012 1.17725 D68 1.59113 -0.00001 0.00000 -0.00014 -0.00014 1.59099 D69 2.78126 0.00000 0.00000 0.00000 0.00000 2.78126 D70 0.06501 -0.00001 0.00000 -0.00020 -0.00020 0.06480 D71 -1.71521 -0.00001 0.00000 0.00013 0.00013 -1.71507 D72 -1.30121 0.00000 0.00000 -0.00013 -0.00013 -1.30133 D73 0.84209 -0.00004 0.00000 -0.00177 -0.00177 0.84032 D74 -1.09752 -0.00004 0.00000 -0.00210 -0.00210 -1.09962 D75 2.95052 -0.00001 0.00000 -0.00192 -0.00192 2.94860 D76 1.01090 -0.00001 0.00000 -0.00224 -0.00224 1.00866 D77 -0.83976 0.00000 0.00000 -0.00197 -0.00197 -0.84173 D78 -0.41398 0.00000 0.00000 0.00028 0.00028 -0.41369 D79 1.10010 0.00001 0.00000 -0.00207 -0.00207 1.09803 D80 -2.94813 0.00001 0.00000 -0.00198 -0.00198 -2.95011 D81 -2.52234 0.00000 0.00000 0.00027 0.00027 -2.52207 D82 -1.00827 0.00001 0.00000 -0.00209 -0.00209 -1.01035 D83 -0.00030 0.00000 0.00000 0.00065 0.00065 0.00035 D84 -0.97227 0.00000 0.00000 0.00089 0.00089 -0.97138 D85 -1.79668 0.00000 0.00000 0.00120 0.00120 -1.79548 D86 -1.80635 0.00000 0.00000 0.00232 0.00232 -1.80403 D87 2.66940 0.00000 0.00000 0.00103 0.00103 2.67043 D88 1.79495 -0.00001 0.00000 0.00182 0.00182 1.79677 D89 0.82297 -0.00001 0.00000 0.00207 0.00207 0.82504 D90 -0.00143 -0.00001 0.00000 0.00237 0.00237 0.00094 D91 -0.01110 -0.00001 0.00000 0.00350 0.00350 -0.00761 D92 -1.81854 -0.00001 0.00000 0.00220 0.00220 -1.81634 D93 1.80313 0.00001 0.00000 0.00305 0.00305 1.80619 D94 0.83116 0.00001 0.00000 0.00330 0.00330 0.83446 D95 0.00676 0.00000 0.00000 0.00360 0.00360 0.01036 D96 -0.00292 0.00000 0.00000 0.00473 0.00473 0.00181 D97 -1.81035 0.00001 0.00000 0.00343 0.00343 -1.80692 D98 -2.67051 0.00000 0.00000 0.00093 0.00093 -2.66958 D99 2.64070 0.00000 0.00000 0.00117 0.00117 2.64188 D100 1.81630 0.00000 0.00000 0.00148 0.00148 1.81778 D101 1.80663 0.00000 0.00000 0.00260 0.00260 1.80923 D102 -0.00081 0.00001 0.00000 0.00131 0.00131 0.00050 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-1.749226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977596 -0.485915 2.723375 2 6 0 2.115429 1.731145 3.275961 3 8 0 1.638653 0.812391 2.339931 4 8 0 1.860952 2.893053 3.212002 5 8 0 1.591441 -1.444387 2.130820 6 6 0 4.733051 1.505204 2.009123 7 6 0 4.639691 -0.004994 1.634059 8 1 0 3.881793 2.059407 1.645299 9 1 0 5.603153 1.928821 1.519008 10 1 0 3.740950 -0.222710 1.078114 11 1 0 5.468863 -0.249194 0.978638 12 6 0 5.584342 -0.539128 3.883854 13 1 0 5.956106 -1.275933 4.569827 14 6 0 5.668517 0.814832 4.220009 15 1 0 6.103796 1.097989 5.159160 16 6 0 4.778819 -0.915707 2.841594 17 1 0 4.566509 -1.955066 2.674053 18 6 0 4.942897 1.724837 3.497267 19 1 0 4.858314 2.739251 3.839674 20 6 0 2.862278 -0.362693 3.905338 21 1 0 2.979589 -1.188688 4.564546 22 6 0 2.945182 0.967259 4.236621 23 1 0 3.139467 1.369217 5.201685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289040 0.000000 3 O 1.395532 1.395556 0.000000 4 O 3.416107 1.191166 2.266953 0.000000 5 O 1.191178 3.416126 2.266937 4.478278 0.000000 6 C 3.473794 2.916826 3.188216 3.409105 4.310987 7 C 2.916273 3.475906 3.189452 4.313927 3.407411 8 H 3.356617 2.426284 2.658804 2.689483 4.214026 9 H 4.519526 3.910266 4.199713 4.219009 5.276995 10 H 2.426022 3.360119 2.661441 4.218512 2.687206 11 H 3.910127 4.521609 4.201260 5.280023 4.217867 12 C 3.789216 4.190111 4.447331 5.108314 4.453748 13 H 4.456687 5.046525 5.289039 5.999535 5.002742 14 C 4.189840 3.788838 4.446853 4.453384 5.107968 15 H 5.046516 4.455827 5.288394 5.001539 5.999655 16 C 2.836468 3.779966 3.619202 4.812255 3.308184 17 H 2.977131 4.467465 4.042622 5.577964 3.067071 18 C 3.778803 2.836123 3.618012 3.308245 4.810761 19 H 4.466135 2.976151 4.040821 3.066237 5.576332 20 C 1.481514 2.310424 2.308372 3.476097 2.435981 21 H 2.210835 3.306456 3.278923 4.443122 2.813425 22 C 2.310380 1.481513 2.308341 2.435996 3.476069 23 H 3.306582 2.210896 3.279045 2.813453 4.443306 6 7 8 9 10 6 C 0.000000 7 C 1.558874 0.000000 8 H 1.078957 2.199156 0.000000 9 H 1.084777 2.163593 1.730920 0.000000 10 H 2.199256 1.078986 2.355757 2.879457 0.000000 11 H 2.163615 1.084774 2.879733 2.248062 1.730976 12 C 2.901483 2.497847 3.829122 3.418131 3.372000 13 H 3.973386 3.459331 4.896951 4.438753 4.267113 14 C 2.497945 2.901334 3.372014 2.922439 3.829296 15 H 3.459407 3.973224 4.267181 3.767178 4.897164 16 C 2.560451 1.518846 3.329726 3.243470 2.160388 17 H 3.527512 2.211272 4.200376 4.182504 2.495922 18 C 1.518831 2.560429 2.160478 2.095485 3.330153 19 H 2.211217 3.527523 2.496210 2.568477 4.200944 20 C 3.253377 2.906175 3.466086 4.296278 2.963926 21 H 4.106321 3.569990 4.459383 5.086969 3.697025 22 C 2.906478 3.254223 2.963946 3.921076 3.467772 23 H 3.570778 4.106956 3.698012 4.465984 4.460925 11 12 13 14 15 11 H 0.000000 12 C 2.921930 0.000000 13 H 3.766728 1.073150 0.000000 14 C 3.417382 1.397603 2.139248 0.000000 15 H 4.437883 2.139250 2.450435 1.073149 0.000000 16 C 2.095472 1.370031 2.121923 2.384608 3.343897 17 H 2.568788 2.122376 2.446663 3.358086 4.226127 18 C 3.242982 2.384625 3.343890 1.370033 2.121912 19 H 4.181997 3.358100 4.226107 2.122374 2.446632 20 C 3.920808 2.727860 3.293528 3.059503 3.770026 21 H 4.465184 2.769478 2.977800 3.370925 3.917030 22 C 4.296880 3.059217 3.769430 2.727648 3.293176 23 H 5.087186 3.369847 3.915293 2.768957 2.977014 16 17 18 19 20 16 C 0.000000 17 H 1.073971 0.000000 18 C 2.725675 3.789596 0.000000 19 H 3.789617 4.845662 1.073980 0.000000 20 C 2.260643 2.637446 2.975446 3.689245 0.000000 21 H 2.506055 2.584495 3.671825 4.414041 1.063290 22 C 2.975548 3.689215 2.260848 2.637726 1.373097 23 H 3.671291 4.413188 2.506764 2.585827 2.181023 21 22 23 21 H 0.000000 22 C 2.181016 0.000000 23 H 2.640906 1.063327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437151 1.145068 -0.205194 2 6 0 -1.438766 -1.143972 -0.204918 3 8 0 -1.967324 0.001008 0.392764 4 8 0 -1.818851 -2.238278 0.072402 5 8 0 -1.815568 2.239999 0.071993 6 6 0 0.940591 -0.778413 1.442170 7 6 0 0.942432 0.780459 1.440798 8 1 0 -0.011930 -1.175392 1.757225 9 1 0 1.668545 -1.123212 2.168764 10 1 0 -0.008984 1.180362 1.755590 11 1 0 1.671638 1.124846 2.166326 12 6 0 2.298415 0.696595 -0.655273 13 1 0 2.853197 1.221766 -1.408973 14 6 0 2.297212 -0.701007 -0.653854 15 1 0 2.851180 -1.228667 -1.406412 16 6 0 1.373849 1.362186 0.105745 17 1 0 1.245007 2.422169 -0.009361 18 6 0 1.371435 -1.363486 0.108412 19 1 0 1.240818 -2.423488 -0.004576 20 6 0 -0.385560 0.686263 -1.142498 21 1 0 -0.075557 1.319771 -1.938206 22 6 0 -0.386345 -0.686833 -1.142103 23 1 0 -0.076647 -1.321135 -1.937347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022493 0.9008142 0.6865392 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2706524680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591212 A.U. after 10 cycles Convg = 0.7992D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000075 -0.000005549 0.000014606 2 6 0.000027024 -0.000016940 0.000005720 3 8 0.000015422 -0.000003329 0.000026954 4 8 0.000010103 -0.000015422 -0.000002426 5 8 0.000014561 0.000023165 0.000009767 6 6 0.000006547 -0.000029694 -0.000001767 7 6 -0.000002852 -0.000000872 0.000009584 8 1 -0.000020122 0.000005545 0.000005300 9 1 -0.000000410 -0.000002701 0.000003798 10 1 0.000001307 0.000006047 0.000000791 11 1 -0.000001436 0.000002382 -0.000001775 12 6 -0.000008339 -0.000005645 0.000007199 13 1 0.000000934 0.000000894 0.000000751 14 6 0.000000787 -0.000001463 -0.000002864 15 1 -0.000001099 0.000000551 0.000000523 16 6 0.000013049 0.000031819 -0.000017169 17 1 0.000002120 -0.000003913 -0.000004632 18 6 0.000003764 -0.000000825 -0.000006082 19 1 -0.000003947 -0.000001674 0.000003985 20 6 -0.000027397 -0.000014317 -0.000034218 21 1 -0.000000667 -0.000011344 0.000013032 22 6 -0.000022083 0.000043744 -0.000016387 23 1 -0.000007342 -0.000000459 -0.000014690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043744 RMS 0.000013276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040641 RMS 0.000007475 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 47 48 50 52 53 54 55 56 58 59 60 61 62 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04135 0.00042 0.00228 0.00373 0.00714 Eigenvalues --- 0.00918 0.00974 0.01118 0.01317 0.01456 Eigenvalues --- 0.01557 0.01701 0.02093 0.02276 0.02490 Eigenvalues --- 0.02741 0.03363 0.03494 0.03601 0.04320 Eigenvalues --- 0.04533 0.05085 0.05320 0.06203 0.06362 Eigenvalues --- 0.07193 0.07518 0.08498 0.08770 0.09758 Eigenvalues --- 0.13278 0.14292 0.14402 0.14455 0.17314 Eigenvalues --- 0.19087 0.20149 0.20773 0.21165 0.22699 Eigenvalues --- 0.24190 0.25016 0.28565 0.29366 0.30719 Eigenvalues --- 0.30885 0.31950 0.32875 0.33740 0.39714 Eigenvalues --- 0.40157 0.40245 0.40447 0.40862 0.43095 Eigenvalues --- 0.44441 0.49602 0.52246 0.58164 0.78862 Eigenvalues --- 0.84451 0.95410 1.73566 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.42915 -0.40345 -0.27786 -0.27551 -0.20872 R27 D98 D99 D87 D92 1 -0.19690 0.12658 0.12536 -0.12279 -0.11849 RFO step: Lambda0=1.034988449D-10 Lambda=-8.50240348D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064130 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00002 0.00000 0.00000 0.00000 2.63717 R2 2.25100 -0.00003 0.00000 -0.00002 -0.00002 2.25098 R3 2.79966 -0.00004 0.00000 -0.00010 -0.00010 2.79955 R4 2.63722 -0.00003 0.00000 -0.00007 -0.00007 2.63715 R5 2.25098 -0.00001 0.00000 -0.00002 -0.00002 2.25096 R6 4.58501 0.00000 0.00000 -0.00111 -0.00111 4.58390 R7 2.79965 -0.00004 0.00000 -0.00007 -0.00007 2.79959 R8 5.08239 -0.00001 0.00000 -0.00344 -0.00344 5.07894 R9 2.03893 0.00001 0.00000 0.00004 0.00004 2.03897 R10 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R11 2.87017 0.00000 0.00000 -0.00003 -0.00003 2.87015 R12 2.03899 0.00000 0.00000 -0.00001 -0.00001 2.03898 R13 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R14 2.87020 0.00000 0.00000 -0.00004 -0.00004 2.87017 R15 5.60105 -0.00001 0.00000 -0.00045 -0.00046 5.60059 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.64109 -0.00001 0.00000 0.00003 0.00003 2.64112 R18 2.58898 -0.00001 0.00000 -0.00003 -0.00003 2.58895 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58899 -0.00001 0.00000 -0.00002 -0.00002 2.58897 R21 2.02951 0.00001 0.00000 0.00001 0.00001 2.02952 R22 4.27200 0.00000 0.00000 0.00044 0.00044 4.27244 R23 4.73576 0.00001 0.00000 0.00112 0.00112 4.73688 R24 4.98405 0.00000 0.00000 0.00039 0.00039 4.98444 R25 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R26 4.27238 0.00000 0.00000 -0.00025 -0.00025 4.27214 R27 4.73710 0.00000 0.00000 -0.00063 -0.00063 4.73647 R28 4.98458 -0.00001 0.00000 -0.00046 -0.00046 4.98412 R29 2.00933 0.00001 0.00000 0.00003 0.00003 2.00935 R30 2.59478 0.00001 0.00000 0.00002 0.00002 2.59480 R31 2.00940 -0.00001 0.00000 -0.00003 -0.00003 2.00937 A1 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A2 1.86175 0.00000 0.00000 -0.00004 -0.00004 1.86171 A3 2.28813 0.00000 0.00000 0.00004 0.00004 2.28817 A4 2.13314 0.00000 0.00000 -0.00002 -0.00002 2.13312 A5 1.45756 -0.00001 0.00000 0.00117 0.00117 1.45873 A6 1.86169 0.00000 0.00000 0.00004 0.00004 1.86173 A7 2.28818 0.00000 0.00000 -0.00002 -0.00002 2.28816 A8 1.92326 0.00001 0.00000 0.00001 0.00001 1.92327 A9 1.85448 0.00000 0.00000 0.00007 0.00007 1.85455 A10 1.94455 -0.00001 0.00000 -0.00010 -0.00010 1.94445 A11 1.84979 0.00000 0.00000 0.00001 0.00001 1.84980 A12 1.85454 0.00000 0.00000 -0.00001 -0.00001 1.85453 A13 1.94438 0.00001 0.00000 0.00005 0.00005 1.94443 A14 1.84976 0.00001 0.00000 0.00000 0.00000 1.84976 A15 1.85277 0.00000 0.00000 -0.00006 -0.00006 1.85272 A16 2.15988 -0.00001 0.00000 0.00058 0.00058 2.16046 A17 0.88600 -0.00001 0.00000 0.00027 0.00027 0.88627 A18 1.33382 0.00000 0.00000 -0.00002 -0.00002 1.33381 A19 2.08350 0.00001 0.00000 0.00002 0.00002 2.08351 A20 2.09584 0.00001 0.00000 0.00000 0.00000 2.09584 A21 2.07679 -0.00001 0.00000 -0.00002 -0.00002 2.07677 A22 2.08350 0.00001 0.00000 0.00000 0.00000 2.08350 A23 2.07681 -0.00001 0.00000 -0.00003 -0.00003 2.07679 A24 2.09582 0.00000 0.00000 0.00002 0.00002 2.09584 A25 2.08733 0.00000 0.00000 0.00011 0.00011 2.08744 A26 2.02434 0.00001 0.00000 -0.00004 -0.00004 2.02430 A27 1.72113 -0.00001 0.00000 0.00006 0.00006 1.72119 A28 2.14856 0.00000 0.00000 0.00005 0.00005 2.14860 A29 2.09546 0.00000 0.00000 0.00001 0.00001 2.09547 A30 1.64411 0.00001 0.00000 -0.00024 -0.00024 1.64387 A31 1.49977 0.00000 0.00000 -0.00056 -0.00056 1.49921 A32 1.43024 0.00000 0.00000 0.00035 0.00035 1.43059 A33 2.08748 -0.00001 0.00000 0.00000 0.00000 2.08748 A34 2.02426 0.00001 0.00000 0.00002 0.00002 2.02428 A35 1.72124 0.00000 0.00000 -0.00010 -0.00010 1.72114 A36 2.14871 0.00000 0.00000 -0.00015 -0.00015 2.14856 A37 2.09544 0.00000 0.00000 -0.00001 -0.00001 2.09543 A38 1.64377 0.00001 0.00000 0.00022 0.00022 1.64399 A39 1.49885 0.00001 0.00000 0.00057 0.00057 1.49942 A40 1.43090 0.00000 0.00000 -0.00048 -0.00048 1.43043 A41 1.68152 0.00000 0.00000 -0.00048 -0.00048 1.68104 A42 1.53397 0.00000 0.00000 -0.00075 -0.00075 1.53322 A43 2.08965 0.00000 0.00000 0.00005 0.00005 2.08970 A44 1.88504 0.00000 0.00000 0.00005 0.00005 1.88510 A45 1.87474 -0.00001 0.00000 -0.00020 -0.00020 1.87454 A46 1.31721 0.00000 0.00000 0.00068 0.00068 1.31789 A47 2.28950 -0.00001 0.00000 -0.00022 -0.00022 2.28927 A48 2.20953 0.00000 0.00000 0.00000 0.00000 2.20953 A49 1.68108 0.00000 0.00000 0.00017 0.00017 1.68125 A50 1.53304 0.00000 0.00000 0.00049 0.00049 1.53353 A51 1.88510 0.00000 0.00000 -0.00006 -0.00005 1.88504 A52 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A53 0.81123 0.00000 0.00000 0.00005 0.00005 0.81128 A54 0.91688 0.00000 0.00000 0.00002 0.00002 0.91689 A55 1.73660 -0.00001 0.00000 0.00085 0.00085 1.73745 A56 2.20988 0.00000 0.00000 -0.00071 -0.00071 2.20916 A57 1.87445 -0.00001 0.00000 0.00016 0.00016 1.87460 A58 2.28917 -0.00001 0.00000 0.00020 0.00020 2.28937 A59 1.31823 0.00000 0.00000 -0.00054 -0.00054 1.31769 A60 2.20949 0.00001 0.00000 0.00003 0.00003 2.20952 D1 3.04216 0.00001 0.00000 0.00002 0.00002 3.04218 D2 -0.11732 0.00000 0.00000 -0.00004 -0.00004 -0.11736 D3 -1.86107 0.00001 0.00000 0.00059 0.00059 -1.86047 D4 -2.24940 0.00001 0.00000 0.00074 0.00074 -2.24866 D5 2.77832 0.00000 0.00000 0.00041 0.00041 2.77873 D6 0.07026 0.00000 0.00000 0.00020 0.00020 0.07046 D7 1.26045 0.00000 0.00000 0.00053 0.00053 1.26098 D8 0.87211 0.00000 0.00000 0.00067 0.00067 0.87278 D9 -0.38335 0.00000 0.00000 0.00034 0.00034 -0.38301 D10 -3.09141 -0.00001 0.00000 0.00014 0.00014 -3.09128 D11 -3.04198 0.00000 0.00000 -0.00021 -0.00021 -3.04219 D12 1.75709 0.00000 0.00000 0.00047 0.00047 1.75756 D13 0.11752 -0.00001 0.00000 -0.00013 -0.00013 0.11740 D14 -1.77015 0.00000 0.00000 0.00128 0.00128 -1.76887 D15 1.86002 0.00000 0.00000 0.00048 0.00048 1.86051 D16 2.24811 0.00000 0.00000 0.00066 0.00066 2.24877 D17 -0.07083 0.00001 0.00000 0.00026 0.00026 -0.07057 D18 -2.77900 0.00000 0.00000 0.00033 0.00033 -2.77866 D19 -1.26147 0.00000 0.00000 0.00058 0.00058 -1.26089 D20 -0.87338 0.00000 0.00000 0.00076 0.00076 -0.87262 D21 3.09087 0.00000 0.00000 0.00036 0.00036 3.09122 D22 0.38270 0.00000 0.00000 0.00043 0.00043 0.38313 D23 -2.78018 0.00000 0.00000 -0.00081 -0.00081 -2.78099 D24 -2.40135 0.00000 0.00000 -0.00090 -0.00090 -2.40225 D25 -2.73760 0.00000 0.00000 -0.00011 -0.00011 -2.73771 D26 -0.77321 0.00000 0.00000 -0.00082 -0.00082 -0.77403 D27 -0.39438 0.00000 0.00000 -0.00091 -0.00091 -0.39529 D28 -0.73064 0.00000 0.00000 -0.00011 -0.00011 -0.73075 D29 2.77813 0.00000 0.00000 0.00033 0.00033 2.77846 D30 -0.77182 0.00000 0.00000 0.00034 0.00034 -0.77148 D31 1.03555 0.00000 0.00000 0.00014 0.00014 1.03569 D32 0.93202 0.00000 0.00000 -0.00036 -0.00036 0.93166 D33 -1.49519 0.00000 0.00000 0.00037 0.00037 -1.49482 D34 1.23804 0.00000 0.00000 0.00038 0.00038 1.23842 D35 3.04542 0.00000 0.00000 0.00017 0.00017 3.04559 D36 2.94188 0.00000 0.00000 -0.00033 -0.00033 2.94155 D37 -2.77907 0.00000 0.00000 0.00054 0.00054 -2.77853 D38 0.77103 0.00000 0.00000 0.00033 0.00033 0.77136 D39 -1.03619 0.00001 0.00000 0.00032 0.00032 -1.03587 D40 -0.93189 0.00000 0.00000 -0.00013 -0.00013 -0.93202 D41 1.49429 0.00000 0.00000 0.00053 0.00053 1.49482 D42 -1.23879 0.00000 0.00000 0.00032 0.00032 -1.23847 D43 -3.04601 0.00000 0.00000 0.00031 0.00031 -3.04570 D44 -2.94171 0.00000 0.00000 -0.00015 -0.00015 -2.94186 D45 -2.16624 0.00000 0.00000 -0.00097 -0.00097 -2.16721 D46 -1.63534 0.00000 0.00000 -0.00091 -0.00091 -1.63625 D47 2.28399 0.00000 0.00000 -0.00038 -0.00038 2.28360 D48 -1.35798 0.00000 0.00000 0.00004 0.00004 -1.35793 D49 0.61330 0.00000 0.00000 0.00012 0.00012 0.61342 D50 1.14421 0.00000 0.00000 0.00018 0.00018 1.14439 D51 -1.21966 0.00000 0.00000 0.00071 0.00071 -1.21895 D52 1.42156 0.00000 0.00000 0.00114 0.00114 1.42270 D53 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D54 -2.89398 -0.00001 0.00000 -0.00012 -0.00012 -2.89410 D55 2.89421 0.00000 0.00000 -0.00012 -0.00012 2.89409 D56 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D57 -2.78114 0.00000 0.00000 -0.00011 -0.00011 -2.78125 D58 -0.06482 0.00000 0.00000 0.00009 0.00009 -0.06473 D59 1.71516 0.00000 0.00000 -0.00006 -0.00006 1.71510 D60 1.30110 0.00000 0.00000 0.00016 0.00016 1.30126 D61 0.60976 -0.00001 0.00000 -0.00014 -0.00014 0.60961 D62 -2.95711 -0.00001 0.00000 0.00007 0.00007 -2.95705 D63 -1.17713 -0.00001 0.00000 -0.00009 -0.00009 -1.17722 D64 -1.59120 -0.00001 0.00000 0.00013 0.00013 -1.59107 D65 -0.60960 0.00001 0.00000 -0.00002 -0.00002 -0.60963 D66 2.95713 0.00001 0.00000 -0.00004 -0.00004 2.95708 D67 1.17725 0.00001 0.00000 -0.00001 -0.00001 1.17723 D68 1.59099 0.00001 0.00000 0.00017 0.00017 1.59115 D69 2.78126 0.00000 0.00000 0.00001 0.00001 2.78127 D70 0.06480 0.00000 0.00000 -0.00001 -0.00001 0.06479 D71 -1.71507 0.00000 0.00000 0.00002 0.00002 -1.71506 D72 -1.30133 0.00000 0.00000 0.00020 0.00020 -1.30114 D73 0.84032 0.00001 0.00000 0.00081 0.00081 0.84113 D74 -1.09962 0.00001 0.00000 0.00098 0.00098 -1.09864 D75 2.94860 0.00001 0.00000 0.00088 0.00088 2.94947 D76 1.00866 0.00001 0.00000 0.00105 0.00105 1.00971 D77 -0.84173 -0.00001 0.00000 0.00096 0.00096 -0.84077 D78 -0.41369 0.00000 0.00000 -0.00008 -0.00008 -0.41377 D79 1.09803 -0.00001 0.00000 0.00101 0.00101 1.09904 D80 -2.95011 0.00000 0.00000 0.00094 0.00094 -2.94917 D81 -2.52207 0.00000 0.00000 -0.00011 -0.00011 -2.52218 D82 -1.01035 -0.00001 0.00000 0.00098 0.00098 -1.00937 D83 0.00035 0.00000 0.00000 -0.00028 -0.00028 0.00006 D84 -0.97138 0.00000 0.00000 -0.00025 -0.00025 -0.97163 D85 -1.79548 0.00000 0.00000 -0.00052 -0.00052 -1.79600 D86 -1.80403 0.00000 0.00000 -0.00104 -0.00104 -1.80507 D87 2.67043 0.00000 0.00000 -0.00038 -0.00038 2.67005 D88 1.79677 0.00000 0.00000 -0.00088 -0.00088 1.79588 D89 0.82504 0.00000 0.00000 -0.00085 -0.00085 0.82419 D90 0.00094 0.00000 0.00000 -0.00112 -0.00112 -0.00018 D91 -0.00761 0.00000 0.00000 -0.00164 -0.00164 -0.00925 D92 -1.81634 0.00000 0.00000 -0.00098 -0.00098 -1.81732 D93 1.80619 -0.00001 0.00000 -0.00143 -0.00143 1.80476 D94 0.83446 0.00000 0.00000 -0.00139 -0.00139 0.83307 D95 0.01036 0.00000 0.00000 -0.00166 -0.00166 0.00870 D96 0.00181 0.00000 0.00000 -0.00219 -0.00219 -0.00038 D97 -1.80692 0.00000 0.00000 -0.00152 -0.00152 -1.80844 D98 -2.66958 -0.00001 0.00000 -0.00052 -0.00052 -2.67010 D99 2.64188 0.00000 0.00000 -0.00049 -0.00049 2.64139 D100 1.81778 0.00000 0.00000 -0.00076 -0.00076 1.81702 D101 1.80923 0.00000 0.00000 -0.00128 -0.00128 1.80795 D102 0.00050 0.00000 0.00000 -0.00062 -0.00062 -0.00012 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003782 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-4.247060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977655 -0.486713 2.724015 2 6 0 2.115629 1.730727 3.274964 3 8 0 1.638839 0.811342 2.339613 4 8 0 1.861409 2.892626 3.210000 5 8 0 1.591471 -1.445571 2.132130 6 6 0 4.733303 1.505627 2.009438 7 6 0 4.639331 -0.004405 1.634028 8 1 0 3.882275 2.060310 1.645753 9 1 0 5.603643 1.928992 1.519535 10 1 0 3.740274 -0.221591 1.078395 11 1 0 5.468124 -0.248708 0.978166 12 6 0 5.584260 -0.539354 3.883560 13 1 0 5.956008 -1.276424 4.569258 14 6 0 5.668558 0.814508 4.220155 15 1 0 6.103794 1.097321 5.159428 16 6 0 4.778670 -0.915504 2.841221 17 1 0 4.566201 -1.954783 2.673364 18 6 0 4.943060 1.724783 3.497651 19 1 0 4.858522 2.739086 3.840388 20 6 0 2.862299 -0.362647 3.905850 21 1 0 2.979870 -1.188250 4.565525 22 6 0 2.945123 0.967520 4.236333 23 1 0 3.139073 1.370099 5.201188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395531 1.395521 0.000000 4 O 3.416083 1.191158 2.266905 0.000000 5 O 1.191166 3.416091 2.266925 4.478239 0.000000 6 C 3.474713 2.916238 3.188535 3.407769 4.312277 7 C 2.916369 3.474540 3.188455 4.311998 3.408008 8 H 3.358206 2.425695 2.659769 2.687660 4.216106 9 H 4.520419 3.909870 4.200160 4.217887 5.278302 10 H 2.425938 3.357966 2.659634 4.215711 2.688092 11 H 3.909988 4.520251 4.200079 5.278016 4.218122 12 C 3.788788 4.189875 4.446852 5.108012 4.453212 13 H 4.455991 5.046450 5.288481 5.999525 5.001738 14 C 4.189794 3.788951 4.446919 4.453467 5.107881 15 H 5.046328 4.456217 5.288570 5.002121 5.999325 16 C 2.836068 3.779214 3.618307 4.811264 3.307873 17 H 2.976301 4.466566 4.041322 5.576850 3.066146 18 C 3.779266 2.836193 3.618467 3.308047 4.811335 19 H 4.466706 2.976568 4.041644 3.066536 5.577018 20 C 1.481459 2.310357 2.308290 3.476031 2.435941 21 H 2.210826 3.306492 3.278935 4.443192 2.813411 22 C 2.310388 1.481478 2.308315 2.435945 3.476069 23 H 3.306513 2.210844 3.278952 2.813422 4.443218 6 7 8 9 10 6 C 0.000000 7 C 1.558832 0.000000 8 H 1.078976 2.199163 0.000000 9 H 1.084774 2.163568 1.730977 0.000000 10 H 2.199143 1.078982 2.355660 2.879541 0.000000 11 H 2.163602 1.084775 2.879610 2.248071 1.730967 12 C 2.901449 2.497890 3.829202 3.417853 3.371974 13 H 3.973347 3.459370 4.897045 4.438430 4.267115 14 C 2.497923 2.901375 3.372000 2.922266 3.829156 15 H 3.459393 3.973273 4.267132 3.767048 4.896998 16 C 2.560428 1.518826 3.329886 3.243237 2.160402 17 H 3.527485 2.211231 4.200561 4.182262 2.496004 18 C 1.518817 2.560358 2.160410 2.095474 3.329845 19 H 2.211217 3.527437 2.496041 2.568621 4.200559 20 C 3.253841 2.906434 3.466860 4.296635 2.963990 21 H 4.106712 3.570571 4.460107 5.087183 3.697664 22 C 2.906235 3.253762 2.963705 3.920860 3.466817 23 H 3.570322 4.106661 3.697278 4.465538 4.460083 11 12 13 14 15 11 H 0.000000 12 C 2.922204 0.000000 13 H 3.766984 1.073149 0.000000 14 C 3.417762 1.397621 2.139274 0.000000 15 H 4.438336 2.139267 2.450471 1.073149 0.000000 16 C 2.095456 1.370012 2.121909 2.384596 3.343875 17 H 2.568628 2.122371 2.446661 3.358084 4.226115 18 C 3.243172 2.384613 3.343897 1.370022 2.121913 19 H 4.182206 3.358084 4.226115 2.122354 2.446623 20 C 3.921051 2.727782 3.293347 3.059342 3.769650 21 H 4.465791 2.769294 2.977446 3.370365 3.916052 22 C 4.296556 3.059437 3.769821 2.727778 3.293350 23 H 5.087133 3.370621 3.916445 2.769368 2.977536 16 17 18 19 20 16 C 0.000000 17 H 1.073974 0.000000 18 C 2.725626 3.789548 0.000000 19 H 3.789556 4.845597 1.073977 0.000000 20 C 2.260877 2.637651 2.975493 3.689166 0.000000 21 H 2.506650 2.585400 3.671543 4.413516 1.063304 22 C 2.975568 3.689257 2.260718 2.637482 1.373107 23 H 3.671743 4.413777 2.506433 2.585035 2.181035 21 22 23 21 H 0.000000 22 C 2.181037 0.000000 23 H 2.640940 1.063312 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437826 1.144544 -0.205103 2 6 0 -1.437874 -1.144478 -0.205126 3 8 0 -1.967173 0.000033 0.392718 4 8 0 -1.817057 -2.239077 0.072235 5 8 0 -1.816970 2.239162 0.072272 6 6 0 0.941293 -0.779664 1.441361 7 6 0 0.941274 0.779168 1.441588 8 1 0 -0.010745 -1.178152 1.756037 9 1 0 1.669761 -1.124357 2.167484 10 1 0 -0.010777 1.177508 1.756432 11 1 0 1.669741 1.123714 2.167784 12 6 0 2.297753 0.698980 -0.654358 13 1 0 2.852144 1.225547 -1.407370 14 6 0 2.297817 -0.698641 -0.654563 15 1 0 2.852243 -1.224924 -1.407747 16 6 0 1.372515 1.362819 0.107341 17 1 0 1.242656 2.422811 -0.006566 18 6 0 1.372632 -1.362807 0.106933 19 1 0 1.242938 -2.422786 -0.007309 20 6 0 -0.385979 0.686565 -1.142436 21 1 0 -0.076118 1.320486 -1.937889 22 6 0 -0.385952 -0.686543 -1.142426 23 1 0 -0.076154 -1.320454 -1.937922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022550 0.9009054 0.6866006 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2896227660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591249 A.U. after 8 cycles Convg = 0.9085D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003819 0.000007169 0.000010255 2 6 0.000017826 -0.000016378 0.000003162 3 8 -0.000000454 -0.000006373 0.000009960 4 8 -0.000001868 0.000012073 0.000002063 5 8 0.000003455 0.000001559 0.000000154 6 6 0.000006128 -0.000013545 0.000002661 7 6 -0.000015889 -0.000004720 -0.000003186 8 1 0.000004644 0.000002000 -0.000001251 9 1 -0.000002221 0.000002048 0.000000230 10 1 0.000003528 -0.000000917 -0.000000926 11 1 -0.000000757 0.000003132 0.000000251 12 6 -0.000001638 0.000005872 0.000006313 13 1 -0.000001258 0.000000985 0.000001280 14 6 -0.000003088 -0.000005202 -0.000003775 15 1 0.000000120 0.000000249 -0.000000150 16 6 0.000010247 0.000004930 -0.000005608 17 1 0.000001836 -0.000002747 -0.000000894 18 6 0.000011558 0.000011274 -0.000001151 19 1 0.000002588 0.000002207 -0.000000794 20 6 -0.000015066 0.000001854 -0.000014822 21 1 0.000005135 -0.000004781 0.000000886 22 6 -0.000028802 -0.000000501 -0.000003534 23 1 0.000000156 -0.000000189 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028802 RMS 0.000007195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016999 RMS 0.000003071 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 30 31 32 33 35 39 40 41 42 48 50 52 53 54 55 56 58 59 60 61 62 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04126 0.00038 0.00304 0.00435 0.00713 Eigenvalues --- 0.00896 0.01016 0.01114 0.01305 0.01448 Eigenvalues --- 0.01544 0.01689 0.02077 0.02280 0.02481 Eigenvalues --- 0.02736 0.03355 0.03491 0.03606 0.04303 Eigenvalues --- 0.04520 0.05083 0.05316 0.06194 0.06356 Eigenvalues --- 0.07188 0.07516 0.08497 0.08774 0.09768 Eigenvalues --- 0.13284 0.14295 0.14401 0.14459 0.17324 Eigenvalues --- 0.19141 0.20160 0.20773 0.21174 0.22700 Eigenvalues --- 0.24213 0.25013 0.28703 0.29406 0.30722 Eigenvalues --- 0.30896 0.32007 0.32879 0.33744 0.39715 Eigenvalues --- 0.40157 0.40245 0.40448 0.40861 0.43099 Eigenvalues --- 0.44455 0.49637 0.52241 0.58190 0.79014 Eigenvalues --- 0.84452 0.95666 1.73844 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.43253 -0.39847 -0.28286 -0.27064 -0.21092 R27 D98 D99 D87 D92 1 -0.18514 0.12911 0.12751 -0.12386 -0.11918 RFO step: Lambda0=2.321025677D-09 Lambda=-1.25066313D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011510 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00001 0.00000 -0.00002 -0.00002 2.63715 R2 2.25098 0.00000 0.00000 0.00000 0.00000 2.25097 R3 2.79955 -0.00002 0.00000 -0.00004 -0.00004 2.79951 R4 2.63715 0.00000 0.00000 -0.00001 -0.00001 2.63715 R5 2.25096 0.00001 0.00000 0.00001 0.00001 2.25097 R6 4.58390 0.00000 0.00000 0.00028 0.00028 4.58418 R7 2.79959 -0.00002 0.00000 -0.00009 -0.00009 2.79950 R8 5.07894 0.00000 0.00000 0.00044 0.00044 5.07938 R9 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R10 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R11 2.87015 0.00000 0.00000 0.00002 0.00002 2.87017 R12 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03898 R13 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R14 2.87017 0.00000 0.00000 -0.00002 -0.00002 2.87015 R15 5.60059 0.00000 0.00000 0.00025 0.00025 5.60085 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.64112 -0.00001 0.00000 -0.00003 -0.00003 2.64109 R18 2.58895 0.00001 0.00000 0.00003 0.00003 2.58898 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58897 -0.00001 0.00000 0.00002 0.00002 2.58898 R21 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R22 4.27244 0.00000 0.00000 -0.00025 -0.00025 4.27218 R23 4.73688 0.00000 0.00000 -0.00030 -0.00030 4.73658 R24 4.98444 0.00000 0.00000 -0.00018 -0.00018 4.98425 R25 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R26 4.27214 0.00001 0.00000 0.00006 0.00006 4.27220 R27 4.73647 0.00000 0.00000 0.00017 0.00017 4.73664 R28 4.98412 0.00000 0.00000 0.00015 0.00015 4.98427 R29 2.00935 0.00000 0.00000 0.00001 0.00001 2.00937 R30 2.59480 0.00000 0.00000 0.00004 0.00004 2.59484 R31 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00936 A1 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A2 1.86171 0.00000 0.00000 0.00001 0.00001 1.86172 A3 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A4 2.13312 0.00000 0.00000 0.00000 0.00000 2.13313 A5 1.45873 0.00000 0.00000 -0.00012 -0.00012 1.45862 A6 1.86173 0.00000 0.00000 0.00000 0.00000 1.86172 A7 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A8 1.92327 0.00000 0.00000 0.00001 0.00001 1.92328 A9 1.85455 0.00000 0.00000 -0.00004 -0.00004 1.85451 A10 1.94445 0.00000 0.00000 -0.00002 -0.00002 1.94443 A11 1.84980 0.00000 0.00000 -0.00001 -0.00001 1.84979 A12 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 A13 1.94443 0.00000 0.00000 0.00000 0.00000 1.94443 A14 1.84976 0.00000 0.00000 0.00002 0.00002 1.84978 A15 1.85272 0.00000 0.00000 -0.00008 -0.00008 1.85263 A16 2.16046 0.00000 0.00000 -0.00016 -0.00016 2.16030 A17 0.88627 0.00000 0.00000 -0.00007 -0.00007 0.88619 A18 1.33381 0.00000 0.00000 -0.00005 -0.00005 1.33376 A19 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A20 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09584 A21 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A22 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A23 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A24 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A25 2.08744 0.00001 0.00000 0.00001 0.00001 2.08745 A26 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02428 A27 1.72119 -0.00001 0.00000 0.00000 0.00000 1.72119 A28 2.14860 -0.00001 0.00000 0.00002 0.00002 2.14862 A29 2.09547 -0.00001 0.00000 -0.00003 -0.00003 2.09544 A30 1.64387 0.00000 0.00000 0.00005 0.00005 1.64393 A31 1.49921 0.00000 0.00000 0.00010 0.00010 1.49931 A32 1.43059 0.00000 0.00000 -0.00005 -0.00005 1.43054 A33 2.08748 0.00000 0.00000 -0.00002 -0.00002 2.08747 A34 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A35 1.72114 0.00000 0.00000 0.00004 0.00004 1.72118 A36 2.14856 0.00000 0.00000 0.00004 0.00004 2.14860 A37 2.09543 0.00000 0.00000 0.00001 0.00001 2.09543 A38 1.64399 0.00000 0.00000 -0.00007 -0.00007 1.64391 A39 1.49942 0.00000 0.00000 -0.00014 -0.00014 1.49928 A40 1.43043 0.00000 0.00000 0.00013 0.00013 1.43055 A41 1.68104 0.00000 0.00000 0.00012 0.00012 1.68116 A42 1.53322 0.00000 0.00000 0.00018 0.00018 1.53340 A43 2.08970 0.00000 0.00000 0.00001 0.00001 2.08971 A44 1.88510 0.00000 0.00000 -0.00003 -0.00003 1.88507 A45 1.87454 0.00000 0.00000 0.00004 0.00004 1.87457 A46 1.31789 0.00000 0.00000 -0.00011 -0.00011 1.31779 A47 2.28927 0.00000 0.00000 0.00005 0.00005 2.28933 A48 2.20953 0.00000 0.00000 -0.00002 -0.00002 2.20951 A49 1.68125 0.00000 0.00000 -0.00009 -0.00009 1.68116 A50 1.53353 0.00000 0.00000 -0.00015 -0.00015 1.53338 A51 1.88504 0.00000 0.00000 0.00003 0.00003 1.88507 A52 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A53 0.81128 0.00000 0.00000 -0.00004 -0.00004 0.81123 A54 0.91689 0.00000 0.00000 -0.00005 -0.00005 0.91685 A55 1.73745 0.00000 0.00000 -0.00015 -0.00015 1.73730 A56 2.20916 0.00000 0.00000 0.00013 0.00013 2.20929 A57 1.87460 0.00000 0.00000 -0.00004 -0.00004 1.87457 A58 2.28937 0.00000 0.00000 -0.00005 -0.00005 2.28932 A59 1.31769 0.00000 0.00000 0.00013 0.00013 1.31783 A60 2.20952 0.00000 0.00000 -0.00001 -0.00001 2.20951 D1 3.04218 0.00000 0.00000 0.00013 0.00013 3.04231 D2 -0.11736 0.00000 0.00000 0.00008 0.00008 -0.11727 D3 -1.86047 0.00000 0.00000 -0.00010 -0.00010 -1.86058 D4 -2.24866 0.00000 0.00000 -0.00014 -0.00014 -2.24881 D5 2.77873 0.00000 0.00000 -0.00013 -0.00013 2.77860 D6 0.07046 0.00000 0.00000 -0.00002 -0.00002 0.07044 D7 1.26098 0.00000 0.00000 -0.00016 -0.00016 1.26082 D8 0.87278 0.00000 0.00000 -0.00020 -0.00020 0.87259 D9 -0.38301 0.00000 0.00000 -0.00018 -0.00018 -0.38319 D10 -3.09128 0.00000 0.00000 -0.00008 -0.00008 -3.09135 D11 -3.04219 0.00000 0.00000 -0.00008 -0.00008 -3.04227 D12 1.75756 0.00000 0.00000 -0.00012 -0.00012 1.75744 D13 0.11740 0.00000 0.00000 -0.00011 -0.00011 0.11729 D14 -1.76887 0.00000 0.00000 -0.00017 -0.00017 -1.76904 D15 1.86051 0.00000 0.00000 0.00002 0.00002 1.86053 D16 2.24877 0.00000 0.00000 -0.00002 -0.00002 2.24875 D17 -0.07057 0.00000 0.00000 0.00009 0.00009 -0.07048 D18 -2.77866 0.00000 0.00000 0.00005 0.00005 -2.77862 D19 -1.26089 0.00000 0.00000 -0.00001 -0.00001 -1.26089 D20 -0.87262 0.00000 0.00000 -0.00005 -0.00005 -0.87267 D21 3.09122 0.00000 0.00000 0.00006 0.00006 3.09129 D22 0.38313 0.00000 0.00000 0.00002 0.00002 0.38314 D23 -2.78099 0.00000 0.00000 0.00011 0.00011 -2.78088 D24 -2.40225 0.00000 0.00000 0.00011 0.00011 -2.40215 D25 -2.73771 0.00000 0.00000 0.00001 0.00001 -2.73770 D26 -0.77403 0.00000 0.00000 0.00007 0.00007 -0.77396 D27 -0.39529 0.00000 0.00000 0.00006 0.00006 -0.39523 D28 -0.73075 0.00000 0.00000 -0.00003 -0.00003 -0.73078 D29 2.77846 0.00000 0.00000 0.00003 0.00003 2.77850 D30 -0.77148 0.00000 0.00000 0.00002 0.00002 -0.77146 D31 1.03569 0.00000 0.00000 0.00010 0.00010 1.03579 D32 0.93166 0.00000 0.00000 0.00021 0.00021 0.93187 D33 -1.49482 0.00000 0.00000 -0.00003 -0.00003 -1.49485 D34 1.23842 0.00000 0.00000 -0.00004 -0.00004 1.23838 D35 3.04559 0.00000 0.00000 0.00004 0.00004 3.04563 D36 2.94155 0.00000 0.00000 0.00015 0.00015 2.94170 D37 -2.77853 0.00000 0.00000 -0.00004 -0.00004 -2.77857 D38 0.77136 0.00000 0.00000 0.00005 0.00005 0.77141 D39 -1.03587 0.00000 0.00000 0.00003 0.00003 -1.03584 D40 -0.93202 0.00000 0.00000 0.00012 0.00012 -0.93190 D41 1.49482 0.00000 0.00000 -0.00005 -0.00005 1.49478 D42 -1.23847 0.00000 0.00000 0.00005 0.00005 -1.23842 D43 -3.04570 0.00000 0.00000 0.00002 0.00002 -3.04568 D44 -2.94186 0.00000 0.00000 0.00012 0.00012 -2.94174 D45 -2.16721 0.00000 0.00000 0.00022 0.00022 -2.16700 D46 -1.63625 0.00000 0.00000 0.00022 0.00022 -1.63603 D47 2.28360 0.00000 0.00000 0.00012 0.00012 2.28372 D48 -1.35793 0.00000 0.00000 0.00004 0.00004 -1.35789 D49 0.61342 0.00000 0.00000 0.00005 0.00005 0.61348 D50 1.14439 0.00000 0.00000 0.00005 0.00005 1.14444 D51 -1.21895 0.00000 0.00000 -0.00004 -0.00004 -1.21899 D52 1.42270 0.00000 0.00000 -0.00012 -0.00012 1.42258 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.89410 0.00000 0.00000 -0.00003 -0.00003 -2.89413 D55 2.89409 0.00000 0.00000 0.00003 0.00003 2.89412 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 -2.78125 -0.00001 0.00000 0.00006 0.00006 -2.78119 D58 -0.06473 0.00000 0.00000 -0.00004 -0.00004 -0.06476 D59 1.71510 0.00000 0.00000 0.00002 0.00002 1.71512 D60 1.30126 0.00000 0.00000 -0.00003 -0.00003 1.30122 D61 0.60961 -0.00001 0.00000 0.00003 0.00003 0.60965 D62 -2.95705 0.00000 0.00000 -0.00006 -0.00006 -2.95711 D63 -1.17722 0.00000 0.00000 -0.00001 -0.00001 -1.17723 D64 -1.59107 0.00000 0.00000 -0.00006 -0.00006 -1.59112 D65 -0.60963 0.00000 0.00000 0.00001 0.00001 -0.60961 D66 2.95708 0.00000 0.00000 0.00003 0.00003 2.95711 D67 1.17723 0.00000 0.00000 0.00001 0.00001 1.17724 D68 1.59115 0.00000 0.00000 -0.00003 -0.00003 1.59112 D69 2.78127 0.00000 0.00000 -0.00003 -0.00003 2.78124 D70 0.06479 0.00000 0.00000 -0.00002 -0.00002 0.06478 D71 -1.71506 0.00000 0.00000 -0.00004 -0.00004 -1.71509 D72 -1.30114 0.00000 0.00000 -0.00008 -0.00008 -1.30121 D73 0.84113 -0.00001 0.00000 -0.00019 -0.00019 0.84094 D74 -1.09864 -0.00001 0.00000 -0.00021 -0.00021 -1.09885 D75 2.94947 0.00000 0.00000 -0.00016 -0.00016 2.94931 D76 1.00971 0.00000 0.00000 -0.00019 -0.00019 1.00952 D77 -0.84077 0.00000 0.00000 -0.00021 -0.00021 -0.84098 D78 -0.41377 0.00000 0.00000 -0.00003 -0.00003 -0.41380 D79 1.09904 0.00000 0.00000 -0.00023 -0.00023 1.09881 D80 -2.94917 0.00000 0.00000 -0.00019 -0.00019 -2.94936 D81 -2.52218 0.00000 0.00000 0.00000 0.00000 -2.52218 D82 -1.00937 0.00000 0.00000 -0.00020 -0.00020 -1.00957 D83 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D84 -0.97163 0.00000 0.00000 -0.00002 -0.00002 -0.97165 D85 -1.79600 0.00000 0.00000 0.00007 0.00007 -1.79593 D86 -1.80507 0.00000 0.00000 0.00018 0.00018 -1.80489 D87 2.67005 0.00000 0.00000 0.00001 0.00001 2.67006 D88 1.79588 0.00000 0.00000 0.00010 0.00010 1.79598 D89 0.82419 0.00000 0.00000 0.00012 0.00012 0.82431 D90 -0.00018 0.00000 0.00000 0.00021 0.00021 0.00003 D91 -0.00925 0.00000 0.00000 0.00032 0.00032 -0.00893 D92 -1.81732 0.00000 0.00000 0.00015 0.00015 -1.81716 D93 1.80476 0.00000 0.00000 0.00021 0.00021 1.80497 D94 0.83307 0.00000 0.00000 0.00023 0.00023 0.83330 D95 0.00870 0.00000 0.00000 0.00032 0.00032 0.00902 D96 -0.00038 0.00000 0.00000 0.00043 0.00043 0.00005 D97 -1.80844 0.00000 0.00000 0.00026 0.00026 -1.80818 D98 -2.67010 0.00000 0.00000 0.00006 0.00006 -2.67004 D99 2.64139 0.00000 0.00000 0.00008 0.00008 2.64147 D100 1.81702 0.00000 0.00000 0.00017 0.00017 1.81719 D101 1.80795 0.00000 0.00000 0.00028 0.00028 1.80823 D102 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-5.092881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1912 -DE/DX = 0.0 ! ! R3 R(1,20) 1.4815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3955 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1912 -DE/DX = 0.0 ! ! R6 R(2,8) 2.4257 -DE/DX = 0.0 ! ! R7 R(2,22) 1.4815 -DE/DX = 0.0 ! ! R8 R(4,8) 2.6877 -DE/DX = 0.0 ! ! R9 R(6,8) 1.079 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R11 R(6,18) 1.5188 -DE/DX = 0.0 ! ! R12 R(7,10) 1.079 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R14 R(7,16) 1.5188 -DE/DX = 0.0 ! ! R15 R(8,22) 2.9637 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R18 R(12,16) 1.37 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R20 R(14,18) 1.37 -DE/DX = 0.0 ! ! R21 R(16,17) 1.074 -DE/DX = 0.0 ! ! R22 R(16,20) 2.2609 -DE/DX = 0.0 ! ! R23 R(16,21) 2.5067 -DE/DX = 0.0 ! ! R24 R(17,20) 2.6377 -DE/DX = 0.0 ! ! R25 R(18,19) 1.074 -DE/DX = 0.0 ! ! R26 R(18,22) 2.2607 -DE/DX = 0.0 ! ! R27 R(18,23) 2.5064 -DE/DX = 0.0 ! ! R28 R(19,22) 2.6375 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0633 -DE/DX = 0.0 ! ! R30 R(20,22) 1.3731 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0633 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.2195 -DE/DX = 0.0 ! ! A2 A(3,1,20) 106.668 -DE/DX = 0.0 ! ! A3 A(5,1,20) 131.1026 -DE/DX = 0.0 ! ! A4 A(3,2,4) 122.219 -DE/DX = 0.0 ! ! A5 A(3,2,8) 83.5793 -DE/DX = 0.0 ! ! A6 A(3,2,22) 106.6691 -DE/DX = 0.0 ! ! A7 A(4,2,22) 131.1019 -DE/DX = 0.0 ! ! A8 A(1,3,2) 110.1954 -DE/DX = 0.0 ! ! A9 A(8,6,9) 106.2579 -DE/DX = 0.0 ! ! A10 A(8,6,18) 111.409 -DE/DX = 0.0 ! ! A11 A(9,6,18) 105.9857 -DE/DX = 0.0 ! ! A12 A(10,7,11) 106.2565 -DE/DX = 0.0 ! ! A13 A(10,7,16) 111.4074 -DE/DX = 0.0 ! ! A14 A(11,7,16) 105.9837 -DE/DX = 0.0 ! ! A15 A(2,8,6) 106.1529 -DE/DX = 0.0 ! ! A16 A(4,8,6) 123.7852 -DE/DX = 0.0 ! ! A17 A(4,8,22) 50.7793 -DE/DX = 0.0 ! ! A18 A(6,8,22) 76.4214 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.3766 -DE/DX = 0.0 ! ! A20 A(13,12,16) 120.083 -DE/DX = 0.0 ! ! A21 A(14,12,16) 118.9903 -DE/DX = 0.0 ! ! A22 A(12,14,15) 119.3759 -DE/DX = 0.0 ! ! A23 A(12,14,18) 118.991 -DE/DX = 0.0 ! ! A24 A(15,14,18) 120.0826 -DE/DX = 0.0 ! ! A25 A(7,16,12) 119.6015 -DE/DX = 0.0 ! ! A26 A(7,16,17) 115.9837 -DE/DX = 0.0 ! ! A27 A(7,16,20) 98.6168 -DE/DX = 0.0 ! ! A28 A(7,16,21) 123.1058 -DE/DX = 0.0 ! ! A29 A(12,16,17) 120.0618 -DE/DX = 0.0 ! ! A30 A(12,16,20) 94.187 -DE/DX = 0.0 ! ! A31 A(12,16,21) 85.8985 -DE/DX = 0.0 ! ! A32 A(17,16,21) 81.9668 -DE/DX = 0.0 ! ! A33 A(6,18,14) 119.604 -DE/DX = 0.0 ! ! A34 A(6,18,19) 115.983 -DE/DX = 0.0 ! ! A35 A(6,18,22) 98.614 -DE/DX = 0.0 ! ! A36 A(6,18,23) 123.1034 -DE/DX = 0.0 ! ! A37 A(14,18,19) 120.059 -DE/DX = 0.0 ! ! A38 A(14,18,22) 94.1934 -DE/DX = 0.0 ! ! A39 A(14,18,23) 85.9105 -DE/DX = 0.0 ! ! A40 A(19,18,23) 81.9574 -DE/DX = 0.0 ! ! A41 A(1,20,16) 96.3164 -DE/DX = 0.0 ! ! A42 A(1,20,17) 87.8473 -DE/DX = 0.0 ! ! A43 A(1,20,21) 119.731 -DE/DX = 0.0 ! ! A44 A(1,20,22) 108.008 -DE/DX = 0.0 ! ! A45 A(16,20,22) 107.4031 -DE/DX = 0.0 ! ! A46 A(17,20,21) 75.5097 -DE/DX = 0.0 ! ! A47 A(17,20,22) 131.1657 -DE/DX = 0.0 ! ! A48 A(21,20,22) 126.5968 -DE/DX = 0.0 ! ! A49 A(2,22,18) 96.3286 -DE/DX = 0.0 ! ! A50 A(2,22,19) 87.865 -DE/DX = 0.0 ! ! A51 A(2,22,20) 108.0049 -DE/DX = 0.0 ! ! A52 A(2,22,23) 119.7305 -DE/DX = 0.0 ! ! A53 A(8,22,18) 46.4827 -DE/DX = 0.0 ! ! A54 A(8,22,19) 52.5342 -DE/DX = 0.0 ! ! A55 A(8,22,20) 99.5487 -DE/DX = 0.0 ! ! A56 A(8,22,23) 126.5758 -DE/DX = 0.0 ! ! A57 A(18,22,20) 107.4069 -DE/DX = 0.0 ! ! A58 A(19,22,20) 131.1712 -DE/DX = 0.0 ! ! A59 A(19,22,23) 75.4981 -DE/DX = 0.0 ! ! A60 A(20,22,23) 126.5959 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.3041 -DE/DX = 0.0 ! ! D2 D(20,1,3,2) -6.724 -DE/DX = 0.0 ! ! D3 D(3,1,20,16) -106.5972 -DE/DX = 0.0 ! ! D4 D(3,1,20,17) -128.839 -DE/DX = 0.0 ! ! D5 D(3,1,20,21) 159.2093 -DE/DX = 0.0 ! ! D6 D(3,1,20,22) 4.0371 -DE/DX = 0.0 ! ! D7 D(5,1,20,16) 72.2486 -DE/DX = 0.0 ! ! D8 D(5,1,20,17) 50.0068 -DE/DX = 0.0 ! ! D9 D(5,1,20,21) -21.9449 -DE/DX = 0.0 ! ! D10 D(5,1,20,22) -177.1171 -DE/DX = 0.0 ! ! D11 D(4,2,3,1) -174.3046 -DE/DX = 0.0 ! ! D12 D(8,2,3,1) 100.7007 -DE/DX = 0.0 ! ! D13 D(22,2,3,1) 6.7263 -DE/DX = 0.0 ! ! D14 D(3,2,8,6) -101.3486 -DE/DX = 0.0 ! ! D15 D(3,2,22,18) 106.5991 -DE/DX = 0.0 ! ! D16 D(3,2,22,19) 128.8451 -DE/DX = 0.0 ! ! D17 D(3,2,22,20) -4.0433 -DE/DX = 0.0 ! ! D18 D(3,2,22,23) -159.2058 -DE/DX = 0.0 ! ! D19 D(4,2,22,18) -72.2435 -DE/DX = 0.0 ! ! D20 D(4,2,22,19) -49.9975 -DE/DX = 0.0 ! ! D21 D(4,2,22,20) 177.1141 -DE/DX = 0.0 ! ! D22 D(4,2,22,23) 21.9516 -DE/DX = 0.0 ! ! D23 D(9,6,8,2) -159.339 -DE/DX = 0.0 ! ! D24 D(9,6,8,4) -137.639 -DE/DX = 0.0 ! ! D25 D(9,6,8,22) -156.8592 -DE/DX = 0.0 ! ! D26 D(18,6,8,2) -44.3485 -DE/DX = 0.0 ! ! D27 D(18,6,8,4) -22.6485 -DE/DX = 0.0 ! ! D28 D(18,6,8,22) -41.8687 -DE/DX = 0.0 ! ! D29 D(8,6,18,14) 159.1942 -DE/DX = 0.0 ! ! D30 D(8,6,18,19) -44.2024 -DE/DX = 0.0 ! ! D31 D(8,6,18,22) 59.3406 -DE/DX = 0.0 ! ! D32 D(8,6,18,23) 53.3799 -DE/DX = 0.0 ! ! D33 D(9,6,18,14) -85.6471 -DE/DX = 0.0 ! ! D34 D(9,6,18,19) 70.9563 -DE/DX = 0.0 ! ! D35 D(9,6,18,22) 174.4993 -DE/DX = 0.0 ! ! D36 D(9,6,18,23) 168.5386 -DE/DX = 0.0 ! ! D37 D(10,7,16,12) -159.1979 -DE/DX = 0.0 ! ! D38 D(10,7,16,17) 44.1957 -DE/DX = 0.0 ! ! D39 D(10,7,16,20) -59.3508 -DE/DX = 0.0 ! ! D40 D(10,7,16,21) -53.401 -DE/DX = 0.0 ! ! D41 D(11,7,16,12) 85.6469 -DE/DX = 0.0 ! ! D42 D(11,7,16,17) -70.9594 -DE/DX = 0.0 ! ! D43 D(11,7,16,20) -174.506 -DE/DX = 0.0 ! ! D44 D(11,7,16,21) -168.5561 -DE/DX = 0.0 ! ! D45 D(4,8,22,18) -124.1721 -DE/DX = 0.0 ! ! D46 D(4,8,22,19) -93.7501 -DE/DX = 0.0 ! ! D47 D(4,8,22,20) 130.8408 -DE/DX = 0.0 ! ! D48 D(4,8,22,23) -77.8039 -DE/DX = 0.0 ! ! D49 D(6,8,22,18) 35.1465 -DE/DX = 0.0 ! ! D50 D(6,8,22,19) 65.5686 -DE/DX = 0.0 ! ! D51 D(6,8,22,20) -69.8406 -DE/DX = 0.0 ! ! D52 D(6,8,22,23) 81.5148 -DE/DX = 0.0 ! ! D53 D(13,12,14,15) -0.0012 -DE/DX = 0.0 ! ! D54 D(13,12,14,18) -165.8196 -DE/DX = 0.0 ! ! D55 D(16,12,14,15) 165.8189 -DE/DX = 0.0 ! ! D56 D(16,12,14,18) 0.0005 -DE/DX = 0.0 ! ! D57 D(13,12,16,7) -159.3539 -DE/DX = 0.0 ! ! D58 D(13,12,16,17) -3.7086 -DE/DX = 0.0 ! ! D59 D(13,12,16,20) 98.2678 -DE/DX = 0.0 ! ! D60 D(13,12,16,21) 74.5565 -DE/DX = 0.0 ! ! D61 D(14,12,16,7) 34.9283 -DE/DX = 0.0 ! ! D62 D(14,12,16,17) -169.4264 -DE/DX = 0.0 ! ! D63 D(14,12,16,20) -67.45 -DE/DX = 0.0 ! ! D64 D(14,12,16,21) -91.1613 -DE/DX = 0.0 ! ! D65 D(12,14,18,6) -34.9289 -DE/DX = 0.0 ! ! D66 D(12,14,18,19) 169.4283 -DE/DX = 0.0 ! ! D67 D(12,14,18,22) 67.4505 -DE/DX = 0.0 ! ! D68 D(12,14,18,23) 91.1664 -DE/DX = 0.0 ! ! D69 D(15,14,18,6) 159.355 -DE/DX = 0.0 ! ! D70 D(15,14,18,19) 3.7123 -DE/DX = 0.0 ! ! D71 D(15,14,18,22) -98.2656 -DE/DX = 0.0 ! ! D72 D(15,14,18,23) -74.5496 -DE/DX = 0.0 ! ! D73 D(7,16,20,1) 48.193 -DE/DX = 0.0 ! ! D74 D(7,16,20,22) -62.9474 -DE/DX = 0.0 ! ! D75 D(12,16,20,1) 168.9923 -DE/DX = 0.0 ! ! D76 D(12,16,20,22) 57.8519 -DE/DX = 0.0 ! ! D77 D(6,18,22,2) -48.1724 -DE/DX = 0.0 ! ! D78 D(6,18,22,8) -23.7072 -DE/DX = 0.0 ! ! D79 D(6,18,22,20) 62.9701 -DE/DX = 0.0 ! ! D80 D(14,18,22,2) -168.9753 -DE/DX = 0.0 ! ! D81 D(14,18,22,8) -144.5101 -DE/DX = 0.0 ! ! D82 D(14,18,22,20) -57.8328 -DE/DX = 0.0 ! ! D83 D(1,20,22,2) 0.0037 -DE/DX = 0.0 ! ! D84 D(1,20,22,8) -55.6702 -DE/DX = 0.0 ! ! D85 D(1,20,22,18) -102.903 -DE/DX = 0.0 ! ! D86 D(1,20,22,19) -103.4229 -DE/DX = 0.0 ! ! D87 D(1,20,22,23) 152.9826 -DE/DX = 0.0 ! ! D88 D(16,20,22,2) 102.8965 -DE/DX = 0.0 ! ! D89 D(16,20,22,8) 47.2226 -DE/DX = 0.0 ! ! D90 D(16,20,22,18) -0.0102 -DE/DX = 0.0 ! ! D91 D(16,20,22,19) -0.5301 -DE/DX = 0.0 ! ! D92 D(16,20,22,23) -104.1246 -DE/DX = 0.0 ! ! D93 D(17,20,22,2) 103.4051 -DE/DX = 0.0 ! ! D94 D(17,20,22,8) 47.7311 -DE/DX = 0.0 ! ! D95 D(17,20,22,18) 0.4983 -DE/DX = 0.0 ! ! D96 D(17,20,22,19) -0.0215 -DE/DX = 0.0 ! ! D97 D(17,20,22,23) -103.6161 -DE/DX = 0.0 ! ! D98 D(21,20,22,2) -152.9856 -DE/DX = 0.0 ! ! D99 D(21,20,22,8) 151.3404 -DE/DX = 0.0 ! ! D100 D(21,20,22,18) 104.1076 -DE/DX = 0.0 ! ! D101 D(21,20,22,19) 103.5878 -DE/DX = 0.0 ! ! D102 D(21,20,22,23) -0.0068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977655 -0.486713 2.724015 2 6 0 2.115629 1.730727 3.274964 3 8 0 1.638839 0.811342 2.339613 4 8 0 1.861409 2.892626 3.210000 5 8 0 1.591471 -1.445571 2.132130 6 6 0 4.733303 1.505627 2.009438 7 6 0 4.639331 -0.004405 1.634028 8 1 0 3.882275 2.060310 1.645753 9 1 0 5.603643 1.928992 1.519535 10 1 0 3.740274 -0.221591 1.078395 11 1 0 5.468124 -0.248708 0.978166 12 6 0 5.584260 -0.539354 3.883560 13 1 0 5.956008 -1.276424 4.569258 14 6 0 5.668558 0.814508 4.220155 15 1 0 6.103794 1.097321 5.159428 16 6 0 4.778670 -0.915504 2.841221 17 1 0 4.566201 -1.954783 2.673364 18 6 0 4.943060 1.724783 3.497651 19 1 0 4.858522 2.739086 3.840388 20 6 0 2.862299 -0.362647 3.905850 21 1 0 2.979870 -1.188250 4.565525 22 6 0 2.945123 0.967520 4.236333 23 1 0 3.139073 1.370099 5.201188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395531 1.395521 0.000000 4 O 3.416083 1.191158 2.266905 0.000000 5 O 1.191166 3.416091 2.266925 4.478239 0.000000 6 C 3.474713 2.916238 3.188535 3.407769 4.312277 7 C 2.916369 3.474540 3.188455 4.311998 3.408008 8 H 3.358206 2.425695 2.659769 2.687660 4.216106 9 H 4.520419 3.909870 4.200160 4.217887 5.278302 10 H 2.425938 3.357966 2.659634 4.215711 2.688092 11 H 3.909988 4.520251 4.200079 5.278016 4.218122 12 C 3.788788 4.189875 4.446852 5.108012 4.453212 13 H 4.455991 5.046450 5.288481 5.999525 5.001738 14 C 4.189794 3.788951 4.446919 4.453467 5.107881 15 H 5.046328 4.456217 5.288570 5.002121 5.999325 16 C 2.836068 3.779214 3.618307 4.811264 3.307873 17 H 2.976301 4.466566 4.041322 5.576850 3.066146 18 C 3.779266 2.836193 3.618467 3.308047 4.811335 19 H 4.466706 2.976568 4.041644 3.066536 5.577018 20 C 1.481459 2.310357 2.308290 3.476031 2.435941 21 H 2.210826 3.306492 3.278935 4.443192 2.813411 22 C 2.310388 1.481478 2.308315 2.435945 3.476069 23 H 3.306513 2.210844 3.278952 2.813422 4.443218 6 7 8 9 10 6 C 0.000000 7 C 1.558832 0.000000 8 H 1.078976 2.199163 0.000000 9 H 1.084774 2.163568 1.730977 0.000000 10 H 2.199143 1.078982 2.355660 2.879541 0.000000 11 H 2.163602 1.084775 2.879610 2.248071 1.730967 12 C 2.901449 2.497890 3.829202 3.417853 3.371974 13 H 3.973347 3.459370 4.897045 4.438430 4.267115 14 C 2.497923 2.901375 3.372000 2.922266 3.829156 15 H 3.459393 3.973273 4.267132 3.767048 4.896998 16 C 2.560428 1.518826 3.329886 3.243237 2.160402 17 H 3.527485 2.211231 4.200561 4.182262 2.496004 18 C 1.518817 2.560358 2.160410 2.095474 3.329845 19 H 2.211217 3.527437 2.496041 2.568621 4.200559 20 C 3.253841 2.906434 3.466860 4.296635 2.963990 21 H 4.106712 3.570571 4.460107 5.087183 3.697664 22 C 2.906235 3.253762 2.963705 3.920860 3.466817 23 H 3.570322 4.106661 3.697278 4.465538 4.460083 11 12 13 14 15 11 H 0.000000 12 C 2.922204 0.000000 13 H 3.766984 1.073149 0.000000 14 C 3.417762 1.397621 2.139274 0.000000 15 H 4.438336 2.139267 2.450471 1.073149 0.000000 16 C 2.095456 1.370012 2.121909 2.384596 3.343875 17 H 2.568628 2.122371 2.446661 3.358084 4.226115 18 C 3.243172 2.384613 3.343897 1.370022 2.121913 19 H 4.182206 3.358084 4.226115 2.122354 2.446623 20 C 3.921051 2.727782 3.293347 3.059342 3.769650 21 H 4.465791 2.769294 2.977446 3.370365 3.916052 22 C 4.296556 3.059437 3.769821 2.727778 3.293350 23 H 5.087133 3.370621 3.916445 2.769368 2.977536 16 17 18 19 20 16 C 0.000000 17 H 1.073974 0.000000 18 C 2.725626 3.789548 0.000000 19 H 3.789556 4.845597 1.073977 0.000000 20 C 2.260877 2.637651 2.975493 3.689166 0.000000 21 H 2.506650 2.585400 3.671543 4.413516 1.063304 22 C 2.975568 3.689257 2.260718 2.637482 1.373107 23 H 3.671743 4.413777 2.506433 2.585035 2.181035 21 22 23 21 H 0.000000 22 C 2.181037 0.000000 23 H 2.640940 1.063312 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437826 1.144544 -0.205103 2 6 0 -1.437874 -1.144478 -0.205126 3 8 0 -1.967173 0.000033 0.392718 4 8 0 -1.817057 -2.239077 0.072235 5 8 0 -1.816970 2.239162 0.072272 6 6 0 0.941293 -0.779664 1.441361 7 6 0 0.941274 0.779168 1.441588 8 1 0 -0.010745 -1.178152 1.756037 9 1 0 1.669761 -1.124357 2.167484 10 1 0 -0.010777 1.177508 1.756432 11 1 0 1.669741 1.123714 2.167784 12 6 0 2.297753 0.698980 -0.654358 13 1 0 2.852144 1.225547 -1.407370 14 6 0 2.297817 -0.698641 -0.654563 15 1 0 2.852243 -1.224924 -1.407747 16 6 0 1.372515 1.362819 0.107341 17 1 0 1.242656 2.422811 -0.006566 18 6 0 1.372632 -1.362807 0.106933 19 1 0 1.242938 -2.422786 -0.007309 20 6 0 -0.385979 0.686565 -1.142436 21 1 0 -0.076118 1.320486 -1.937889 22 6 0 -0.385952 -0.686543 -1.142426 23 1 0 -0.076154 -1.320454 -1.937922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022550 0.9009054 0.6866006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52373 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11761 -1.04655 -1.04306 Alpha occ. eigenvalues -- -0.94134 -0.87697 -0.84841 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65795 Alpha occ. eigenvalues -- -0.63647 -0.63098 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57839 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38314 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49056 0.56539 0.57760 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68331 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01706 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42168 1.43182 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60817 1.64328 1.70221 1.76961 1.77251 Alpha virt. eigenvalues -- 1.82424 1.88869 1.90564 1.93180 1.93626 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00680 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14253 2.16490 2.32311 2.43094 2.51570 Alpha virt. eigenvalues -- 2.64002 3.29735 3.57298 3.74201 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406634 -0.082161 0.185075 -0.001272 0.565244 0.002129 2 C -0.082161 4.406638 0.185088 0.565233 -0.001273 -0.018074 3 O 0.185075 0.185088 8.640005 -0.045015 -0.045012 0.000844 4 O -0.001272 0.565233 -0.045015 8.142142 -0.000001 -0.002748 5 O 0.565244 -0.001273 -0.045012 -0.000001 8.142140 0.000035 6 C 0.002129 -0.018074 0.000844 -0.002748 0.000035 5.494919 7 C -0.018064 0.002129 0.000844 0.000035 -0.002744 0.219272 8 H -0.000184 0.002831 0.000587 0.003010 -0.000009 0.380061 9 H 0.000004 0.000034 0.000026 -0.000020 0.000000 0.396846 10 H 0.002827 -0.000185 0.000591 -0.000009 0.003004 -0.032878 11 H 0.000034 0.000004 0.000026 0.000000 -0.000020 -0.043396 12 C 0.000026 0.000285 -0.000014 0.000002 0.000031 0.009933 13 H -0.000020 0.000002 0.000000 0.000000 0.000000 -0.000001 14 C 0.000285 0.000027 -0.000014 0.000031 0.000002 -0.105604 15 H 0.000002 -0.000020 0.000000 0.000000 0.000000 0.001921 16 C -0.005687 0.001197 -0.000443 0.000001 -0.000238 -0.063625 17 H 0.000762 -0.000021 0.000022 0.000000 0.001408 0.002203 18 C 0.001197 -0.005680 -0.000442 -0.000236 0.000001 0.263959 19 H -0.000021 0.000761 0.000022 0.001406 0.000000 -0.033035 20 C 0.145247 -0.075630 -0.104345 0.003662 -0.082094 -0.002604 21 H -0.025839 0.002258 0.001394 -0.000003 -0.000912 0.000012 22 C -0.075622 0.145252 -0.104350 -0.082091 0.003662 -0.015582 23 H 0.002257 -0.025838 0.001394 -0.000911 -0.000003 0.000205 7 8 9 10 11 12 1 C -0.018064 -0.000184 0.000004 0.002827 0.000034 0.000026 2 C 0.002129 0.002831 0.000034 -0.000185 0.000004 0.000285 3 O 0.000844 0.000587 0.000026 0.000591 0.000026 -0.000014 4 O 0.000035 0.003010 -0.000020 -0.000009 0.000000 0.000002 5 O -0.002744 -0.000009 0.000000 0.003004 -0.000020 0.000031 6 C 0.219272 0.380061 0.396846 -0.032878 -0.043396 0.009933 7 C 5.494924 -0.032875 -0.043401 0.380061 0.396840 -0.105618 8 H -0.032875 0.457505 -0.025159 -0.004042 0.001858 -0.000265 9 H -0.043401 -0.025159 0.472114 0.001859 -0.006037 0.000167 10 H 0.380061 -0.004042 0.001859 0.457512 -0.025159 0.003845 11 H 0.396840 0.001858 -0.006037 -0.025159 0.472118 -0.001972 12 C -0.105618 -0.000265 0.000167 0.003845 -0.001972 5.267107 13 H 0.001922 0.000001 -0.000006 -0.000026 -0.000026 0.404823 14 C 0.009930 0.003845 -0.001970 -0.000265 0.000167 0.421957 15 H -0.000001 -0.000026 -0.000026 0.000001 -0.000006 -0.034949 16 C 0.263969 0.002906 0.003718 -0.042828 -0.053585 0.441573 17 H -0.033032 -0.000038 -0.000021 -0.000602 -0.000869 -0.036366 18 C -0.063640 -0.042828 -0.053582 0.002906 0.003718 -0.103382 19 H 0.002203 -0.000601 -0.000869 -0.000038 -0.000021 0.003161 20 C -0.015569 0.000571 -0.000019 -0.004771 0.001201 -0.026774 21 H 0.000205 -0.000008 0.000001 0.000034 0.000001 -0.005089 22 C -0.002606 -0.004776 0.001202 0.000571 -0.000019 -0.030582 23 H 0.000012 0.000034 0.000001 -0.000008 0.000001 -0.000014 13 14 15 16 17 18 1 C -0.000020 0.000285 0.000002 -0.005687 0.000762 0.001197 2 C 0.000002 0.000027 -0.000020 0.001197 -0.000021 -0.005680 3 O 0.000000 -0.000014 0.000000 -0.000443 0.000022 -0.000442 4 O 0.000000 0.000031 0.000000 0.000001 0.000000 -0.000236 5 O 0.000000 0.000002 0.000000 -0.000238 0.001408 0.000001 6 C -0.000001 -0.105604 0.001921 -0.063625 0.002203 0.263959 7 C 0.001922 0.009930 -0.000001 0.263969 -0.033032 -0.063640 8 H 0.000001 0.003845 -0.000026 0.002906 -0.000038 -0.042828 9 H -0.000006 -0.001970 -0.000026 0.003718 -0.000021 -0.053582 10 H -0.000026 -0.000265 0.000001 -0.042828 -0.000602 0.002906 11 H -0.000026 0.000167 -0.000006 -0.053585 -0.000869 0.003718 12 C 0.404823 0.421957 -0.034949 0.441573 -0.036366 -0.103382 13 H 0.422457 -0.034947 -0.001636 -0.036916 -0.002020 0.002528 14 C -0.034947 5.267090 0.404824 -0.103384 0.003160 0.441587 15 H -0.001636 0.404824 0.422461 0.002528 -0.000032 -0.036917 16 C -0.036916 -0.103384 0.002528 5.466201 0.397117 -0.041934 17 H -0.002020 0.003160 -0.000032 0.397117 0.415087 0.000028 18 C 0.002528 0.441587 -0.036917 -0.041934 0.000028 5.466240 19 H -0.000032 -0.036372 -0.002021 0.000028 0.000001 0.397123 20 C 0.000892 -0.030593 -0.000005 0.046059 -0.009911 -0.019629 21 H 0.000138 -0.000015 0.000000 -0.009587 0.000216 0.000603 22 C -0.000005 -0.026781 0.000892 -0.019620 0.000445 0.046039 23 H 0.000000 -0.005091 0.000138 0.000603 -0.000007 -0.009596 19 20 21 22 23 1 C -0.000021 0.145247 -0.025839 -0.075622 0.002257 2 C 0.000761 -0.075630 0.002258 0.145252 -0.025838 3 O 0.000022 -0.104345 0.001394 -0.104350 0.001394 4 O 0.001406 0.003662 -0.000003 -0.082091 -0.000911 5 O 0.000000 -0.082094 -0.000912 0.003662 -0.000003 6 C -0.033035 -0.002604 0.000012 -0.015582 0.000205 7 C 0.002203 -0.015569 0.000205 -0.002606 0.000012 8 H -0.000601 0.000571 -0.000008 -0.004776 0.000034 9 H -0.000869 -0.000019 0.000001 0.001202 0.000001 10 H -0.000038 -0.004771 0.000034 0.000571 -0.000008 11 H -0.000021 0.001201 0.000001 -0.000019 0.000001 12 C 0.003161 -0.026774 -0.005089 -0.030582 -0.000014 13 H -0.000032 0.000892 0.000138 -0.000005 0.000000 14 C -0.036372 -0.030593 -0.000015 -0.026781 -0.005091 15 H -0.002021 -0.000005 0.000000 0.000892 0.000138 16 C 0.000028 0.046059 -0.009587 -0.019620 0.000603 17 H 0.000001 -0.009911 0.000216 0.000445 -0.000007 18 C 0.397123 -0.019629 0.000603 0.046039 -0.009596 19 H 0.415108 0.000445 -0.000007 -0.009913 0.000215 20 C 0.000445 5.966639 0.395170 0.187463 -0.024586 21 H -0.000007 0.395170 0.378445 -0.024584 -0.000122 22 C -0.009913 0.187463 -0.024584 5.966656 0.395172 23 H 0.000215 -0.024586 -0.000122 0.395172 0.378451 Mulliken atomic charges: 1 1 C 0.897147 2 C 0.897143 3 O -0.716286 4 O -0.583214 5 O -0.583220 6 C -0.454790 7 C -0.454797 8 H 0.257603 9 H 0.255138 10 H 0.257600 11 H 0.255140 12 C -0.207882 13 H 0.242873 14 C -0.207868 15 H 0.242870 16 C -0.248051 17 H 0.262470 18 C -0.248063 19 H 0.262455 20 C -0.350819 21 H 0.287687 22 C -0.350824 23 H 0.287691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897147 2 C 0.897143 3 O -0.716286 4 O -0.583214 5 O -0.583220 6 C 0.057951 7 C 0.057943 12 C 0.034990 14 C 0.035002 16 C 0.014419 18 C 0.014392 20 C -0.063133 22 C -0.063133 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5107 Y= -0.0001 Z= -2.2077 Tot= 5.9365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0087 YY= -84.6383 ZZ= -70.1069 XY= 0.0004 XZ= 2.0893 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3870 ZZ= 10.1444 XY= 0.0004 XZ= 2.0893 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5776 YYY= -0.0008 ZZZ= 1.6707 XYY= 30.7222 XXY= 0.0016 XXZ= -14.3771 XZZ= 0.5404 YZZ= -0.0007 YYZ= -5.9674 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5688 YYYY= -857.6238 ZZZZ= -408.7486 XXXY= 0.0020 XXXZ= -12.9001 YYYX= 0.0052 YYYZ= 0.0012 ZZZX= -7.5782 ZZZY= 0.0010 XXYY= -375.4248 XXZZ= -245.9248 YYZZ= -186.0767 XXYZ= -0.0026 YYXZ= -0.9460 ZZXY= -0.0008 N-N= 8.242896227660D+02 E-N=-3.065700269302D+03 KE= 6.044420777754D+02 1|1|UNPC-CHWS-266|FTS|RHF|3-21G|C10H10O3|ALF10|14-Mar-2013|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Exo TS HF 3-21G opt imisation frequency||0,1|C,1.9776552364,-0.4867125758,2.7240149033|C,2 .1156287196,1.7307269703,3.2749643834|O,1.6388387692,0.8113415448,2.33 96134688|O,1.8614093462,2.8926262013,3.210000402|O,1.5914706735,-1.445 5710882,2.1321302163|C,4.7333026083,1.5056265549,2.0094380668|C,4.6393 311002,-0.0044047281,1.6340279934|H,3.8822746384,2.0603101891,1.645752 5786|H,5.6036426102,1.9289919897,1.5195353362|H,3.7402735636,-0.221591 4001,1.0783951239|H,5.4681235299,-0.2487082719,0.9781661223|C,5.584259 674,-0.5393538474,3.8835603655|H,5.9560078161,-1.2764237349,4.56925783 99|C,5.6685580941,0.8145076866,4.2201551151|H,6.1037944369,1.097321479 4,5.159428295|C,4.7786700382,-0.9155035548,2.8412214486|H,4.5662012512 ,-1.9547829287,2.6733636633|C,4.9430599331,1.724782606,3.4976511223|H, 4.8585216387,2.7390862897,3.8403881788|C,2.8622986818,-0.362647451,3.9 058501869|H,2.9798702798,-1.188250356,4.5655252797|C,2.9451234354,0.96 75199202,4.2363328797|H,3.1390734354,1.3700990651,5.2011880802||Versio n=EM64W-G09RevC.01|State=1-A|HF=-605.6035912|RMSD=9.085e-009|RMSF=7.19 5e-006|Dipole=1.9644759,-0.4183863,1.1919692|Quadrupole=-3.3000113,-2. 792491,6.0925023,0.8711594,-3.4980209,-2.1063494|PG=C01 [X(C10H10O3)]| |@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 9 minutes 46.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 12:27:51 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Last Ditch\Exo_TS_HF_3_21G_opt_freq.chk -------------------------------------- Exo TS HF 3-21G optimisation frequency -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9776552364,-0.4867125758,2.7240149033 C,0,2.1156287196,1.7307269703,3.2749643834 O,0,1.6388387692,0.8113415448,2.3396134688 O,0,1.8614093462,2.8926262013,3.210000402 O,0,1.5914706735,-1.4455710882,2.1321302163 C,0,4.7333026083,1.5056265549,2.0094380668 C,0,4.6393311002,-0.0044047281,1.6340279934 H,0,3.8822746384,2.0603101891,1.6457525786 H,0,5.6036426102,1.9289919897,1.5195353362 H,0,3.7402735636,-0.2215914001,1.0783951239 H,0,5.4681235299,-0.2487082719,0.9781661223 C,0,5.584259674,-0.5393538474,3.8835603655 H,0,5.9560078161,-1.2764237349,4.5692578399 C,0,5.6685580941,0.8145076866,4.2201551151 H,0,6.1037944369,1.0973214794,5.159428295 C,0,4.7786700382,-0.9155035548,2.8412214486 H,0,4.5662012512,-1.9547829287,2.6733636633 C,0,4.9430599331,1.724782606,3.4976511223 H,0,4.8585216387,2.7390862897,3.8403881788 C,0,2.8622986818,-0.362647451,3.9058501869 H,0,2.9798702798,-1.188250356,4.5655252797 C,0,2.9451234354,0.9675199202,4.2363328797 H,0,3.1390734354,1.3700990651,5.2011880802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1912 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.4815 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3955 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1912 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.4257 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.4815 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.6877 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.079 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0848 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.5188 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.079 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.5188 calculate D2E/DX2 analytically ! ! R15 R(8,22) 2.9637 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3976 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.37 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.37 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R22 R(16,20) 2.2609 calculate D2E/DX2 analytically ! ! R23 R(16,21) 2.5067 calculate D2E/DX2 analytically ! ! R24 R(17,20) 2.6377 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.074 calculate D2E/DX2 analytically ! ! R26 R(18,22) 2.2607 calculate D2E/DX2 analytically ! ! R27 R(18,23) 2.5064 calculate D2E/DX2 analytically ! ! R28 R(19,22) 2.6375 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.0633 calculate D2E/DX2 analytically ! ! R30 R(20,22) 1.3731 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0633 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.2195 calculate D2E/DX2 analytically ! ! A2 A(3,1,20) 106.668 calculate D2E/DX2 analytically ! ! A3 A(5,1,20) 131.1026 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 122.219 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 83.5793 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 106.6691 calculate D2E/DX2 analytically ! ! A7 A(4,2,22) 131.1019 calculate D2E/DX2 analytically ! ! A8 A(1,3,2) 110.1954 calculate D2E/DX2 analytically ! ! A9 A(8,6,9) 106.2579 calculate D2E/DX2 analytically ! ! A10 A(8,6,18) 111.409 calculate D2E/DX2 analytically ! ! A11 A(9,6,18) 105.9857 calculate D2E/DX2 analytically ! ! A12 A(10,7,11) 106.2565 calculate D2E/DX2 analytically ! ! A13 A(10,7,16) 111.4074 calculate D2E/DX2 analytically ! ! A14 A(11,7,16) 105.9837 calculate D2E/DX2 analytically ! ! A15 A(2,8,6) 106.1529 calculate D2E/DX2 analytically ! ! A16 A(4,8,6) 123.7852 calculate D2E/DX2 analytically ! ! A17 A(4,8,22) 50.7793 calculate D2E/DX2 analytically ! ! A18 A(6,8,22) 76.4214 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 119.3766 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 120.083 calculate D2E/DX2 analytically ! ! A21 A(14,12,16) 118.9903 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 119.3759 calculate D2E/DX2 analytically ! ! A23 A(12,14,18) 118.991 calculate D2E/DX2 analytically ! ! A24 A(15,14,18) 120.0826 calculate D2E/DX2 analytically ! ! A25 A(7,16,12) 119.6015 calculate D2E/DX2 analytically ! ! A26 A(7,16,17) 115.9837 calculate D2E/DX2 analytically ! ! A27 A(7,16,20) 98.6168 calculate D2E/DX2 analytically ! ! A28 A(7,16,21) 123.1058 calculate D2E/DX2 analytically ! ! A29 A(12,16,17) 120.0618 calculate D2E/DX2 analytically ! ! A30 A(12,16,20) 94.187 calculate D2E/DX2 analytically ! ! A31 A(12,16,21) 85.8985 calculate D2E/DX2 analytically ! ! A32 A(17,16,21) 81.9668 calculate D2E/DX2 analytically ! ! A33 A(6,18,14) 119.604 calculate D2E/DX2 analytically ! ! A34 A(6,18,19) 115.983 calculate D2E/DX2 analytically ! ! A35 A(6,18,22) 98.614 calculate D2E/DX2 analytically ! ! A36 A(6,18,23) 123.1034 calculate D2E/DX2 analytically ! ! A37 A(14,18,19) 120.059 calculate D2E/DX2 analytically ! ! A38 A(14,18,22) 94.1934 calculate D2E/DX2 analytically ! ! A39 A(14,18,23) 85.9105 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 81.9574 calculate D2E/DX2 analytically ! ! A41 A(1,20,16) 96.3164 calculate D2E/DX2 analytically ! ! A42 A(1,20,17) 87.8473 calculate D2E/DX2 analytically ! ! A43 A(1,20,21) 119.731 calculate D2E/DX2 analytically ! ! A44 A(1,20,22) 108.008 calculate D2E/DX2 analytically ! ! A45 A(16,20,22) 107.4031 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 75.5097 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 131.1657 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 126.5968 calculate D2E/DX2 analytically ! ! A49 A(2,22,18) 96.3286 calculate D2E/DX2 analytically ! ! A50 A(2,22,19) 87.865 calculate D2E/DX2 analytically ! ! A51 A(2,22,20) 108.0049 calculate D2E/DX2 analytically ! ! A52 A(2,22,23) 119.7305 calculate D2E/DX2 analytically ! ! A53 A(8,22,18) 46.4827 calculate D2E/DX2 analytically ! ! A54 A(8,22,19) 52.5342 calculate D2E/DX2 analytically ! ! A55 A(8,22,20) 99.5487 calculate D2E/DX2 analytically ! ! A56 A(8,22,23) 126.5758 calculate D2E/DX2 analytically ! ! A57 A(18,22,20) 107.4069 calculate D2E/DX2 analytically ! ! A58 A(19,22,20) 131.1712 calculate D2E/DX2 analytically ! ! A59 A(19,22,23) 75.4981 calculate D2E/DX2 analytically ! ! A60 A(20,22,23) 126.5959 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 174.3041 calculate D2E/DX2 analytically ! ! D2 D(20,1,3,2) -6.724 calculate D2E/DX2 analytically ! ! D3 D(3,1,20,16) -106.5972 calculate D2E/DX2 analytically ! ! D4 D(3,1,20,17) -128.839 calculate D2E/DX2 analytically ! ! D5 D(3,1,20,21) 159.2093 calculate D2E/DX2 analytically ! ! D6 D(3,1,20,22) 4.0371 calculate D2E/DX2 analytically ! ! D7 D(5,1,20,16) 72.2486 calculate D2E/DX2 analytically ! ! D8 D(5,1,20,17) 50.0068 calculate D2E/DX2 analytically ! ! D9 D(5,1,20,21) -21.9449 calculate D2E/DX2 analytically ! ! D10 D(5,1,20,22) -177.1171 calculate D2E/DX2 analytically ! ! D11 D(4,2,3,1) -174.3046 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,1) 100.7007 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,1) 6.7263 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,6) -101.3486 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,18) 106.5991 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,19) 128.8451 calculate D2E/DX2 analytically ! ! D17 D(3,2,22,20) -4.0433 calculate D2E/DX2 analytically ! ! D18 D(3,2,22,23) -159.2058 calculate D2E/DX2 analytically ! ! D19 D(4,2,22,18) -72.2435 calculate D2E/DX2 analytically ! ! D20 D(4,2,22,19) -49.9975 calculate D2E/DX2 analytically ! ! D21 D(4,2,22,20) 177.1141 calculate D2E/DX2 analytically ! ! D22 D(4,2,22,23) 21.9516 calculate D2E/DX2 analytically ! ! D23 D(9,6,8,2) -159.339 calculate D2E/DX2 analytically ! ! D24 D(9,6,8,4) -137.639 calculate D2E/DX2 analytically ! ! D25 D(9,6,8,22) -156.8592 calculate D2E/DX2 analytically ! ! D26 D(18,6,8,2) -44.3485 calculate D2E/DX2 analytically ! ! D27 D(18,6,8,4) -22.6485 calculate D2E/DX2 analytically ! ! D28 D(18,6,8,22) -41.8687 calculate D2E/DX2 analytically ! ! D29 D(8,6,18,14) 159.1942 calculate D2E/DX2 analytically ! ! D30 D(8,6,18,19) -44.2024 calculate D2E/DX2 analytically ! ! D31 D(8,6,18,22) 59.3406 calculate D2E/DX2 analytically ! ! D32 D(8,6,18,23) 53.3799 calculate D2E/DX2 analytically ! ! D33 D(9,6,18,14) -85.6471 calculate D2E/DX2 analytically ! ! D34 D(9,6,18,19) 70.9563 calculate D2E/DX2 analytically ! ! D35 D(9,6,18,22) 174.4993 calculate D2E/DX2 analytically ! ! D36 D(9,6,18,23) 168.5386 calculate D2E/DX2 analytically ! ! D37 D(10,7,16,12) -159.1979 calculate D2E/DX2 analytically ! ! D38 D(10,7,16,17) 44.1957 calculate D2E/DX2 analytically ! ! D39 D(10,7,16,20) -59.3508 calculate D2E/DX2 analytically ! ! D40 D(10,7,16,21) -53.401 calculate D2E/DX2 analytically ! ! D41 D(11,7,16,12) 85.6469 calculate D2E/DX2 analytically ! ! D42 D(11,7,16,17) -70.9594 calculate D2E/DX2 analytically ! ! D43 D(11,7,16,20) -174.506 calculate D2E/DX2 analytically ! ! D44 D(11,7,16,21) -168.5561 calculate D2E/DX2 analytically ! ! D45 D(4,8,22,18) -124.1721 calculate D2E/DX2 analytically ! ! D46 D(4,8,22,19) -93.7501 calculate D2E/DX2 analytically ! ! D47 D(4,8,22,20) 130.8408 calculate D2E/DX2 analytically ! ! D48 D(4,8,22,23) -77.8039 calculate D2E/DX2 analytically ! ! D49 D(6,8,22,18) 35.1465 calculate D2E/DX2 analytically ! ! D50 D(6,8,22,19) 65.5686 calculate D2E/DX2 analytically ! ! D51 D(6,8,22,20) -69.8406 calculate D2E/DX2 analytically ! ! D52 D(6,8,22,23) 81.5148 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,15) -0.0012 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,18) -165.8196 calculate D2E/DX2 analytically ! ! D55 D(16,12,14,15) 165.8189 calculate D2E/DX2 analytically ! ! D56 D(16,12,14,18) 0.0005 calculate D2E/DX2 analytically ! ! D57 D(13,12,16,7) -159.3539 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,17) -3.7086 calculate D2E/DX2 analytically ! ! D59 D(13,12,16,20) 98.2678 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,21) 74.5565 calculate D2E/DX2 analytically ! ! D61 D(14,12,16,7) 34.9283 calculate D2E/DX2 analytically ! ! D62 D(14,12,16,17) -169.4264 calculate D2E/DX2 analytically ! ! D63 D(14,12,16,20) -67.45 calculate D2E/DX2 analytically ! ! D64 D(14,12,16,21) -91.1613 calculate D2E/DX2 analytically ! ! D65 D(12,14,18,6) -34.9289 calculate D2E/DX2 analytically ! ! D66 D(12,14,18,19) 169.4283 calculate D2E/DX2 analytically ! ! D67 D(12,14,18,22) 67.4505 calculate D2E/DX2 analytically ! ! D68 D(12,14,18,23) 91.1664 calculate D2E/DX2 analytically ! ! D69 D(15,14,18,6) 159.355 calculate D2E/DX2 analytically ! ! D70 D(15,14,18,19) 3.7123 calculate D2E/DX2 analytically ! ! D71 D(15,14,18,22) -98.2656 calculate D2E/DX2 analytically ! ! D72 D(15,14,18,23) -74.5496 calculate D2E/DX2 analytically ! ! D73 D(7,16,20,1) 48.193 calculate D2E/DX2 analytically ! ! D74 D(7,16,20,22) -62.9474 calculate D2E/DX2 analytically ! ! D75 D(12,16,20,1) 168.9923 calculate D2E/DX2 analytically ! ! D76 D(12,16,20,22) 57.8519 calculate D2E/DX2 analytically ! ! D77 D(6,18,22,2) -48.1724 calculate D2E/DX2 analytically ! ! D78 D(6,18,22,8) -23.7072 calculate D2E/DX2 analytically ! ! D79 D(6,18,22,20) 62.9701 calculate D2E/DX2 analytically ! ! D80 D(14,18,22,2) -168.9753 calculate D2E/DX2 analytically ! ! D81 D(14,18,22,8) -144.5101 calculate D2E/DX2 analytically ! ! D82 D(14,18,22,20) -57.8328 calculate D2E/DX2 analytically ! ! D83 D(1,20,22,2) 0.0037 calculate D2E/DX2 analytically ! ! D84 D(1,20,22,8) -55.6702 calculate D2E/DX2 analytically ! ! D85 D(1,20,22,18) -102.903 calculate D2E/DX2 analytically ! ! D86 D(1,20,22,19) -103.4229 calculate D2E/DX2 analytically ! ! D87 D(1,20,22,23) 152.9826 calculate D2E/DX2 analytically ! ! D88 D(16,20,22,2) 102.8965 calculate D2E/DX2 analytically ! ! D89 D(16,20,22,8) 47.2226 calculate D2E/DX2 analytically ! ! D90 D(16,20,22,18) -0.0102 calculate D2E/DX2 analytically ! ! D91 D(16,20,22,19) -0.5301 calculate D2E/DX2 analytically ! ! D92 D(16,20,22,23) -104.1246 calculate D2E/DX2 analytically ! ! D93 D(17,20,22,2) 103.4051 calculate D2E/DX2 analytically ! ! D94 D(17,20,22,8) 47.7311 calculate D2E/DX2 analytically ! ! D95 D(17,20,22,18) 0.4983 calculate D2E/DX2 analytically ! ! D96 D(17,20,22,19) -0.0215 calculate D2E/DX2 analytically ! ! D97 D(17,20,22,23) -103.6161 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,2) -152.9856 calculate D2E/DX2 analytically ! ! D99 D(21,20,22,8) 151.3404 calculate D2E/DX2 analytically ! ! D100 D(21,20,22,18) 104.1076 calculate D2E/DX2 analytically ! ! D101 D(21,20,22,19) 103.5878 calculate D2E/DX2 analytically ! ! D102 D(21,20,22,23) -0.0068 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977655 -0.486713 2.724015 2 6 0 2.115629 1.730727 3.274964 3 8 0 1.638839 0.811342 2.339613 4 8 0 1.861409 2.892626 3.210000 5 8 0 1.591471 -1.445571 2.132130 6 6 0 4.733303 1.505627 2.009438 7 6 0 4.639331 -0.004405 1.634028 8 1 0 3.882275 2.060310 1.645753 9 1 0 5.603643 1.928992 1.519535 10 1 0 3.740274 -0.221591 1.078395 11 1 0 5.468124 -0.248708 0.978166 12 6 0 5.584260 -0.539354 3.883560 13 1 0 5.956008 -1.276424 4.569258 14 6 0 5.668558 0.814508 4.220155 15 1 0 6.103794 1.097321 5.159428 16 6 0 4.778670 -0.915504 2.841221 17 1 0 4.566201 -1.954783 2.673364 18 6 0 4.943060 1.724783 3.497651 19 1 0 4.858522 2.739086 3.840388 20 6 0 2.862299 -0.362647 3.905850 21 1 0 2.979870 -1.188250 4.565525 22 6 0 2.945123 0.967520 4.236333 23 1 0 3.139073 1.370099 5.201188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395531 1.395521 0.000000 4 O 3.416083 1.191158 2.266905 0.000000 5 O 1.191166 3.416091 2.266925 4.478239 0.000000 6 C 3.474713 2.916238 3.188535 3.407769 4.312277 7 C 2.916369 3.474540 3.188455 4.311998 3.408008 8 H 3.358206 2.425695 2.659769 2.687660 4.216106 9 H 4.520419 3.909870 4.200160 4.217887 5.278302 10 H 2.425938 3.357966 2.659634 4.215711 2.688092 11 H 3.909988 4.520251 4.200079 5.278016 4.218122 12 C 3.788788 4.189875 4.446852 5.108012 4.453212 13 H 4.455991 5.046450 5.288481 5.999525 5.001738 14 C 4.189794 3.788951 4.446919 4.453467 5.107881 15 H 5.046328 4.456217 5.288570 5.002121 5.999325 16 C 2.836068 3.779214 3.618307 4.811264 3.307873 17 H 2.976301 4.466566 4.041322 5.576850 3.066146 18 C 3.779266 2.836193 3.618467 3.308047 4.811335 19 H 4.466706 2.976568 4.041644 3.066536 5.577018 20 C 1.481459 2.310357 2.308290 3.476031 2.435941 21 H 2.210826 3.306492 3.278935 4.443192 2.813411 22 C 2.310388 1.481478 2.308315 2.435945 3.476069 23 H 3.306513 2.210844 3.278952 2.813422 4.443218 6 7 8 9 10 6 C 0.000000 7 C 1.558832 0.000000 8 H 1.078976 2.199163 0.000000 9 H 1.084774 2.163568 1.730977 0.000000 10 H 2.199143 1.078982 2.355660 2.879541 0.000000 11 H 2.163602 1.084775 2.879610 2.248071 1.730967 12 C 2.901449 2.497890 3.829202 3.417853 3.371974 13 H 3.973347 3.459370 4.897045 4.438430 4.267115 14 C 2.497923 2.901375 3.372000 2.922266 3.829156 15 H 3.459393 3.973273 4.267132 3.767048 4.896998 16 C 2.560428 1.518826 3.329886 3.243237 2.160402 17 H 3.527485 2.211231 4.200561 4.182262 2.496004 18 C 1.518817 2.560358 2.160410 2.095474 3.329845 19 H 2.211217 3.527437 2.496041 2.568621 4.200559 20 C 3.253841 2.906434 3.466860 4.296635 2.963990 21 H 4.106712 3.570571 4.460107 5.087183 3.697664 22 C 2.906235 3.253762 2.963705 3.920860 3.466817 23 H 3.570322 4.106661 3.697278 4.465538 4.460083 11 12 13 14 15 11 H 0.000000 12 C 2.922204 0.000000 13 H 3.766984 1.073149 0.000000 14 C 3.417762 1.397621 2.139274 0.000000 15 H 4.438336 2.139267 2.450471 1.073149 0.000000 16 C 2.095456 1.370012 2.121909 2.384596 3.343875 17 H 2.568628 2.122371 2.446661 3.358084 4.226115 18 C 3.243172 2.384613 3.343897 1.370022 2.121913 19 H 4.182206 3.358084 4.226115 2.122354 2.446623 20 C 3.921051 2.727782 3.293347 3.059342 3.769650 21 H 4.465791 2.769294 2.977446 3.370365 3.916052 22 C 4.296556 3.059437 3.769821 2.727778 3.293350 23 H 5.087133 3.370621 3.916445 2.769368 2.977536 16 17 18 19 20 16 C 0.000000 17 H 1.073974 0.000000 18 C 2.725626 3.789548 0.000000 19 H 3.789556 4.845597 1.073977 0.000000 20 C 2.260877 2.637651 2.975493 3.689166 0.000000 21 H 2.506650 2.585400 3.671543 4.413516 1.063304 22 C 2.975568 3.689257 2.260718 2.637482 1.373107 23 H 3.671743 4.413777 2.506433 2.585035 2.181035 21 22 23 21 H 0.000000 22 C 2.181037 0.000000 23 H 2.640940 1.063312 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437826 1.144544 -0.205103 2 6 0 -1.437874 -1.144478 -0.205126 3 8 0 -1.967173 0.000033 0.392718 4 8 0 -1.817057 -2.239077 0.072235 5 8 0 -1.816970 2.239162 0.072272 6 6 0 0.941293 -0.779664 1.441361 7 6 0 0.941274 0.779168 1.441588 8 1 0 -0.010745 -1.178152 1.756037 9 1 0 1.669761 -1.124357 2.167484 10 1 0 -0.010777 1.177508 1.756432 11 1 0 1.669741 1.123714 2.167784 12 6 0 2.297753 0.698980 -0.654358 13 1 0 2.852144 1.225547 -1.407370 14 6 0 2.297817 -0.698641 -0.654563 15 1 0 2.852243 -1.224924 -1.407747 16 6 0 1.372515 1.362819 0.107341 17 1 0 1.242656 2.422811 -0.006566 18 6 0 1.372632 -1.362807 0.106933 19 1 0 1.242938 -2.422786 -0.007309 20 6 0 -0.385979 0.686565 -1.142436 21 1 0 -0.076118 1.320486 -1.937889 22 6 0 -0.385952 -0.686543 -1.142426 23 1 0 -0.076154 -1.320454 -1.937922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022550 0.9009054 0.6866006 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2896227660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Last Ditch\Exo_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591249 A.U. after 1 cycles Convg = 0.3454D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.76D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.33D-14 5.31D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-02 4.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.25D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.18D-10 2.69D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-12 2.33D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-14 1.11D-08. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52373 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11761 -1.04655 -1.04306 Alpha occ. eigenvalues -- -0.94134 -0.87697 -0.84841 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65795 Alpha occ. eigenvalues -- -0.63647 -0.63098 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57839 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38314 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49056 0.56539 0.57760 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68331 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01706 1.03183 1.03628 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42168 1.43182 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60817 1.64328 1.70221 1.76961 1.77251 Alpha virt. eigenvalues -- 1.82424 1.88869 1.90564 1.93180 1.93626 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00680 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14253 2.16490 2.32311 2.43094 2.51570 Alpha virt. eigenvalues -- 2.64002 3.29735 3.57298 3.74201 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406634 -0.082161 0.185075 -0.001272 0.565244 0.002129 2 C -0.082161 4.406638 0.185088 0.565233 -0.001273 -0.018074 3 O 0.185075 0.185088 8.640005 -0.045015 -0.045012 0.000844 4 O -0.001272 0.565233 -0.045015 8.142141 -0.000001 -0.002748 5 O 0.565244 -0.001273 -0.045012 -0.000001 8.142140 0.000035 6 C 0.002129 -0.018074 0.000844 -0.002748 0.000035 5.494919 7 C -0.018064 0.002129 0.000844 0.000035 -0.002744 0.219272 8 H -0.000184 0.002831 0.000587 0.003010 -0.000009 0.380061 9 H 0.000004 0.000034 0.000026 -0.000020 0.000000 0.396846 10 H 0.002827 -0.000185 0.000591 -0.000009 0.003004 -0.032878 11 H 0.000034 0.000004 0.000026 0.000000 -0.000020 -0.043396 12 C 0.000026 0.000285 -0.000014 0.000002 0.000031 0.009933 13 H -0.000020 0.000002 0.000000 0.000000 0.000000 -0.000001 14 C 0.000285 0.000027 -0.000014 0.000031 0.000002 -0.105604 15 H 0.000002 -0.000020 0.000000 0.000000 0.000000 0.001921 16 C -0.005687 0.001197 -0.000443 0.000001 -0.000238 -0.063625 17 H 0.000762 -0.000021 0.000022 0.000000 0.001408 0.002203 18 C 0.001197 -0.005680 -0.000442 -0.000236 0.000001 0.263959 19 H -0.000021 0.000761 0.000022 0.001406 0.000000 -0.033035 20 C 0.145247 -0.075630 -0.104345 0.003662 -0.082094 -0.002604 21 H -0.025839 0.002258 0.001394 -0.000003 -0.000912 0.000012 22 C -0.075622 0.145252 -0.104350 -0.082091 0.003662 -0.015582 23 H 0.002257 -0.025838 0.001394 -0.000911 -0.000003 0.000205 7 8 9 10 11 12 1 C -0.018064 -0.000184 0.000004 0.002827 0.000034 0.000026 2 C 0.002129 0.002831 0.000034 -0.000185 0.000004 0.000285 3 O 0.000844 0.000587 0.000026 0.000591 0.000026 -0.000014 4 O 0.000035 0.003010 -0.000020 -0.000009 0.000000 0.000002 5 O -0.002744 -0.000009 0.000000 0.003004 -0.000020 0.000031 6 C 0.219272 0.380061 0.396846 -0.032878 -0.043396 0.009933 7 C 5.494924 -0.032875 -0.043401 0.380061 0.396840 -0.105618 8 H -0.032875 0.457505 -0.025159 -0.004042 0.001858 -0.000265 9 H -0.043401 -0.025159 0.472114 0.001859 -0.006037 0.000167 10 H 0.380061 -0.004042 0.001859 0.457512 -0.025159 0.003845 11 H 0.396840 0.001858 -0.006037 -0.025159 0.472118 -0.001972 12 C -0.105618 -0.000265 0.000167 0.003845 -0.001972 5.267107 13 H 0.001922 0.000001 -0.000006 -0.000026 -0.000026 0.404823 14 C 0.009930 0.003845 -0.001970 -0.000265 0.000167 0.421957 15 H -0.000001 -0.000026 -0.000026 0.000001 -0.000006 -0.034949 16 C 0.263969 0.002906 0.003718 -0.042828 -0.053585 0.441573 17 H -0.033032 -0.000038 -0.000021 -0.000602 -0.000869 -0.036366 18 C -0.063640 -0.042828 -0.053582 0.002906 0.003718 -0.103382 19 H 0.002203 -0.000601 -0.000869 -0.000038 -0.000021 0.003161 20 C -0.015569 0.000571 -0.000019 -0.004771 0.001201 -0.026774 21 H 0.000205 -0.000008 0.000001 0.000034 0.000001 -0.005089 22 C -0.002606 -0.004776 0.001202 0.000571 -0.000019 -0.030582 23 H 0.000012 0.000034 0.000001 -0.000008 0.000001 -0.000014 13 14 15 16 17 18 1 C -0.000020 0.000285 0.000002 -0.005687 0.000762 0.001197 2 C 0.000002 0.000027 -0.000020 0.001197 -0.000021 -0.005680 3 O 0.000000 -0.000014 0.000000 -0.000443 0.000022 -0.000442 4 O 0.000000 0.000031 0.000000 0.000001 0.000000 -0.000236 5 O 0.000000 0.000002 0.000000 -0.000238 0.001408 0.000001 6 C -0.000001 -0.105604 0.001921 -0.063625 0.002203 0.263959 7 C 0.001922 0.009930 -0.000001 0.263969 -0.033032 -0.063640 8 H 0.000001 0.003845 -0.000026 0.002906 -0.000038 -0.042828 9 H -0.000006 -0.001970 -0.000026 0.003718 -0.000021 -0.053582 10 H -0.000026 -0.000265 0.000001 -0.042828 -0.000602 0.002906 11 H -0.000026 0.000167 -0.000006 -0.053585 -0.000869 0.003718 12 C 0.404823 0.421957 -0.034949 0.441573 -0.036366 -0.103382 13 H 0.422457 -0.034947 -0.001636 -0.036916 -0.002020 0.002528 14 C -0.034947 5.267090 0.404824 -0.103384 0.003160 0.441587 15 H -0.001636 0.404824 0.422461 0.002528 -0.000032 -0.036917 16 C -0.036916 -0.103384 0.002528 5.466201 0.397117 -0.041934 17 H -0.002020 0.003160 -0.000032 0.397117 0.415087 0.000028 18 C 0.002528 0.441587 -0.036917 -0.041934 0.000028 5.466240 19 H -0.000032 -0.036372 -0.002021 0.000028 0.000001 0.397123 20 C 0.000892 -0.030593 -0.000005 0.046058 -0.009911 -0.019629 21 H 0.000138 -0.000015 0.000000 -0.009587 0.000216 0.000603 22 C -0.000005 -0.026781 0.000892 -0.019620 0.000445 0.046039 23 H 0.000000 -0.005091 0.000138 0.000603 -0.000007 -0.009596 19 20 21 22 23 1 C -0.000021 0.145247 -0.025839 -0.075622 0.002257 2 C 0.000761 -0.075630 0.002258 0.145252 -0.025838 3 O 0.000022 -0.104345 0.001394 -0.104350 0.001394 4 O 0.001406 0.003662 -0.000003 -0.082091 -0.000911 5 O 0.000000 -0.082094 -0.000912 0.003662 -0.000003 6 C -0.033035 -0.002604 0.000012 -0.015582 0.000205 7 C 0.002203 -0.015569 0.000205 -0.002606 0.000012 8 H -0.000601 0.000571 -0.000008 -0.004776 0.000034 9 H -0.000869 -0.000019 0.000001 0.001202 0.000001 10 H -0.000038 -0.004771 0.000034 0.000571 -0.000008 11 H -0.000021 0.001201 0.000001 -0.000019 0.000001 12 C 0.003161 -0.026774 -0.005089 -0.030582 -0.000014 13 H -0.000032 0.000892 0.000138 -0.000005 0.000000 14 C -0.036372 -0.030593 -0.000015 -0.026781 -0.005091 15 H -0.002021 -0.000005 0.000000 0.000892 0.000138 16 C 0.000028 0.046058 -0.009587 -0.019620 0.000603 17 H 0.000001 -0.009911 0.000216 0.000445 -0.000007 18 C 0.397123 -0.019629 0.000603 0.046039 -0.009596 19 H 0.415108 0.000445 -0.000007 -0.009913 0.000215 20 C 0.000445 5.966639 0.395170 0.187463 -0.024586 21 H -0.000007 0.395170 0.378445 -0.024584 -0.000122 22 C -0.009913 0.187463 -0.024584 5.966656 0.395172 23 H 0.000215 -0.024586 -0.000122 0.395172 0.378451 Mulliken atomic charges: 1 1 C 0.897147 2 C 0.897143 3 O -0.716286 4 O -0.583213 5 O -0.583220 6 C -0.454790 7 C -0.454797 8 H 0.257603 9 H 0.255138 10 H 0.257600 11 H 0.255140 12 C -0.207882 13 H 0.242873 14 C -0.207868 15 H 0.242870 16 C -0.248051 17 H 0.262470 18 C -0.248063 19 H 0.262455 20 C -0.350819 21 H 0.287687 22 C -0.350824 23 H 0.287691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897147 2 C 0.897143 3 O -0.716286 4 O -0.583213 5 O -0.583220 6 C 0.057951 7 C 0.057943 12 C 0.034990 14 C 0.035002 16 C 0.014419 18 C 0.014392 20 C -0.063133 22 C -0.063133 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.222278 2 C 1.222232 3 O -0.869335 4 O -0.765522 5 O -0.765536 6 C 0.049086 7 C 0.049048 8 H 0.028699 9 H 0.008259 10 H 0.028697 11 H 0.008264 12 C -0.094236 13 H 0.058607 14 C -0.094265 15 H 0.058606 16 C -0.059713 17 H 0.038235 18 C -0.059774 19 H 0.038229 20 C -0.090249 21 H 0.039269 22 C -0.090133 23 H 0.039254 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.222278 2 C 1.222232 3 O -0.869335 4 O -0.765522 5 O -0.765536 6 C 0.086044 7 C 0.086009 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.035629 13 H 0.000000 14 C -0.035659 15 H 0.000000 16 C -0.021478 17 H 0.000000 18 C -0.021545 19 H 0.000000 20 C -0.050980 21 H 0.000000 22 C -0.050879 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5107 Y= -0.0001 Z= -2.2077 Tot= 5.9365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0087 YY= -84.6383 ZZ= -70.1069 XY= 0.0004 XZ= 2.0893 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3870 ZZ= 10.1444 XY= 0.0004 XZ= 2.0893 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5776 YYY= -0.0008 ZZZ= 1.6707 XYY= 30.7222 XXY= 0.0016 XXZ= -14.3771 XZZ= 0.5404 YZZ= -0.0007 YYZ= -5.9674 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5688 YYYY= -857.6238 ZZZZ= -408.7486 XXXY= 0.0020 XXXZ= -12.9001 YYYX= 0.0052 YYYZ= 0.0012 ZZZX= -7.5782 ZZZY= 0.0010 XXYY= -375.4248 XXZZ= -245.9248 YYZZ= -186.0766 XXYZ= -0.0027 YYXZ= -0.9460 ZZXY= -0.0008 N-N= 8.242896227660D+02 E-N=-3.065700271503D+03 KE= 6.044420782453D+02 Exact polarizability: 102.625 0.000 111.380 -5.205 0.002 74.906 Approx polarizability: 99.850 0.000 122.585 -7.901 0.003 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.2950 -0.9566 0.0005 0.0005 0.0010 0.7806 Low frequencies --- 1.0624 42.4169 131.4138 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -647.2950 42.4169 131.4138 Red. masses -- 7.8758 4.4549 6.9192 Frc consts -- 1.9442 0.0047 0.0704 IR Inten -- 67.5530 0.5151 0.0051 Raman Activ -- 123.0625 0.4898 3.1646 Depolar (P) -- 0.5614 0.7500 0.7500 Depolar (U) -- 0.7191 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.05 -0.08 0.11 -0.06 0.02 2 6 -0.03 0.01 0.00 0.00 0.05 0.08 -0.11 -0.06 -0.02 3 8 -0.01 0.00 0.03 0.00 0.09 0.00 0.00 0.00 0.00 4 8 0.02 0.00 0.00 0.01 0.07 0.18 -0.32 -0.01 -0.11 5 8 0.02 0.00 0.00 -0.01 0.07 -0.18 0.32 -0.01 0.11 6 6 0.01 0.00 0.00 0.11 -0.19 -0.05 0.04 0.03 0.01 7 6 0.01 0.00 0.00 -0.11 -0.19 0.05 -0.04 0.03 -0.01 8 1 -0.02 -0.01 -0.10 0.18 -0.34 -0.03 0.03 -0.01 -0.07 9 1 -0.10 0.03 0.13 0.19 -0.14 -0.11 -0.01 0.08 0.09 10 1 -0.02 0.01 -0.10 -0.18 -0.34 0.02 -0.03 -0.01 0.07 11 1 -0.10 -0.03 0.13 -0.19 -0.14 0.11 0.01 0.08 -0.09 12 6 -0.04 0.10 0.04 -0.05 0.09 0.07 -0.10 0.14 -0.04 13 1 -0.21 0.00 -0.15 -0.07 0.19 0.12 -0.18 0.18 -0.07 14 6 -0.04 -0.10 0.04 0.05 0.09 -0.07 0.10 0.14 0.04 15 1 -0.21 0.00 -0.15 0.07 0.19 -0.12 0.18 0.18 0.07 16 6 0.33 0.09 0.17 -0.11 -0.04 0.11 -0.19 0.04 -0.06 17 1 0.13 0.06 0.07 -0.17 -0.04 0.20 -0.35 0.02 -0.09 18 6 0.33 -0.09 0.17 0.11 -0.04 -0.11 0.19 0.04 0.06 19 1 0.13 -0.06 0.07 0.17 -0.04 -0.20 0.35 0.02 0.09 20 6 -0.29 -0.11 -0.23 0.02 -0.02 -0.03 0.02 -0.15 -0.04 21 1 0.21 0.04 0.10 0.05 -0.07 -0.04 0.00 -0.20 -0.08 22 6 -0.29 0.11 -0.23 -0.02 -0.02 0.03 -0.02 -0.15 0.04 23 1 0.21 -0.04 0.10 -0.05 -0.07 0.04 0.00 -0.20 0.08 4 5 6 A A A Frequencies -- 155.0453 192.6535 230.1442 Red. masses -- 8.9870 13.6473 5.5481 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3326 0.2312 0.8703 Raman Activ -- 1.5744 0.1590 2.2002 Depolar (P) -- 0.4319 0.7497 0.7500 Depolar (U) -- 0.6032 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.03 0.13 -0.01 0.04 0.04 -0.07 -0.06 2 6 0.12 -0.01 -0.03 0.13 0.01 0.04 -0.04 -0.07 0.06 3 8 0.11 0.00 -0.04 0.60 0.00 0.50 0.00 -0.05 0.00 4 8 0.33 -0.02 0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 5 8 0.33 0.02 0.19 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 6 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 7 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 0.05 0.09 8 1 -0.22 -0.02 -0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 9 1 -0.24 0.01 -0.02 -0.12 0.00 0.00 -0.05 -0.10 -0.20 10 1 -0.22 0.02 -0.04 -0.12 -0.02 0.01 0.09 0.13 0.04 11 1 -0.24 -0.01 -0.02 -0.12 0.00 0.00 0.05 -0.10 0.20 12 6 -0.12 0.00 0.05 -0.07 0.00 0.03 0.10 0.10 0.09 13 1 -0.07 0.00 0.08 -0.05 0.00 0.04 0.16 0.12 0.15 14 6 -0.12 0.00 0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 15 1 -0.07 0.00 0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 16 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 0.23 0.13 0.19 17 1 -0.20 -0.01 -0.04 -0.08 0.00 0.00 0.25 0.14 0.23 18 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 19 1 -0.20 0.01 -0.04 -0.08 0.00 0.00 -0.25 0.14 -0.22 20 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 21 1 -0.05 0.02 -0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 22 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 23 1 -0.05 -0.02 -0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 7 8 9 A A A Frequencies -- 263.3239 265.1928 403.2838 Red. masses -- 1.9063 3.7385 3.4720 Frc consts -- 0.0779 0.1549 0.3327 IR Inten -- 0.0150 3.6773 5.7808 Raman Activ -- 0.7889 4.9253 12.2033 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 2 6 0.00 0.00 0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 3 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 4 8 -0.03 0.00 -0.04 -0.05 0.02 0.07 -0.06 0.04 0.07 5 8 0.03 0.00 0.05 -0.05 -0.02 0.07 -0.06 -0.04 0.07 6 6 0.16 0.03 0.05 -0.14 0.00 -0.16 0.15 -0.01 0.05 7 6 -0.16 0.03 -0.05 -0.13 0.00 -0.16 0.15 0.01 0.05 8 1 0.30 -0.13 0.29 -0.17 -0.01 -0.28 0.20 0.00 0.25 9 1 0.41 0.23 -0.11 -0.25 0.01 -0.05 0.32 -0.01 -0.13 10 1 -0.30 -0.12 -0.30 -0.16 0.01 -0.27 0.20 0.00 0.25 11 1 -0.42 0.23 0.11 -0.23 -0.02 -0.05 0.32 0.01 -0.13 12 6 0.05 -0.04 0.04 0.21 0.00 0.07 0.08 0.00 0.13 13 1 0.12 -0.04 0.09 0.38 0.01 0.21 0.21 -0.01 0.22 14 6 -0.04 -0.04 -0.04 0.21 0.00 0.08 0.08 0.00 0.13 15 1 -0.11 -0.04 -0.08 0.39 0.00 0.21 0.21 0.01 0.22 16 6 0.04 0.00 0.00 0.06 0.00 -0.09 -0.10 -0.02 -0.04 17 1 0.11 0.01 -0.01 0.10 0.01 -0.11 -0.16 -0.03 -0.08 18 6 -0.04 0.00 -0.01 0.07 0.00 -0.09 -0.10 0.02 -0.04 19 1 -0.10 0.01 0.01 0.11 -0.01 -0.11 -0.16 0.03 -0.08 20 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 21 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 22 6 0.01 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 23 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 10 11 12 A A A Frequencies -- 436.1694 483.7946 588.0607 Red. masses -- 8.3130 6.0037 4.1025 Frc consts -- 0.9318 0.8279 0.8359 IR Inten -- 11.0835 0.3522 0.2492 Raman Activ -- 1.5556 10.4178 5.7863 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.08 0.13 -0.07 0.14 -0.02 0.02 -0.01 2 6 0.07 0.01 -0.08 -0.13 -0.07 -0.14 0.02 0.02 0.01 3 8 0.19 0.00 -0.22 0.00 -0.06 0.00 0.00 0.03 0.00 4 8 -0.22 0.20 0.24 -0.03 -0.04 0.14 0.02 0.02 -0.03 5 8 -0.22 -0.20 0.24 0.03 -0.04 -0.14 -0.02 0.02 0.03 6 6 -0.07 0.01 0.02 0.03 0.11 -0.04 0.03 0.15 -0.16 7 6 -0.07 -0.01 0.02 -0.03 0.11 0.04 -0.03 0.15 0.16 8 1 -0.11 0.00 -0.11 0.06 0.06 -0.03 0.08 0.09 -0.11 9 1 -0.17 -0.01 0.12 0.06 0.12 -0.06 0.09 0.09 -0.25 10 1 -0.11 0.00 -0.11 -0.06 0.06 0.03 -0.08 0.09 0.11 11 1 -0.17 0.01 0.12 -0.06 0.12 0.06 -0.09 0.09 0.25 12 6 -0.07 -0.01 -0.10 0.02 -0.02 0.08 -0.20 -0.14 0.00 13 1 -0.20 0.01 -0.18 0.05 0.03 0.13 -0.47 -0.06 -0.14 14 6 -0.07 0.01 -0.10 -0.02 -0.02 -0.08 0.20 -0.14 0.00 15 1 -0.20 -0.01 -0.18 -0.05 0.03 -0.13 0.47 -0.06 0.14 16 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 -0.03 0.15 17 1 0.15 0.02 0.12 0.03 0.01 -0.03 0.03 -0.05 -0.07 18 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 -0.03 -0.15 19 1 0.15 -0.02 0.12 -0.03 0.01 0.03 -0.03 -0.05 0.07 20 6 0.18 0.03 -0.07 0.24 0.04 0.27 -0.02 -0.03 -0.02 21 1 0.23 -0.01 -0.07 0.21 0.19 0.38 0.04 -0.06 -0.02 22 6 0.18 -0.03 -0.07 -0.24 0.04 -0.27 0.02 -0.03 0.02 23 1 0.23 0.01 -0.07 -0.21 0.19 -0.38 -0.04 -0.06 0.02 13 14 15 A A A Frequencies -- 619.4030 635.2666 648.8395 Red. masses -- 3.0796 5.8161 4.5365 Frc consts -- 0.6961 1.3829 1.1252 IR Inten -- 0.5146 0.0775 11.1465 Raman Activ -- 3.9468 16.4184 1.2349 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 0.06 -0.05 0.05 0.15 0.09 -0.05 2 6 -0.01 0.05 0.06 0.06 0.05 0.05 -0.15 0.09 0.05 3 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 0.10 0.00 4 8 0.06 -0.01 -0.07 -0.01 0.07 -0.02 0.12 -0.05 -0.09 5 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.01 -0.12 -0.05 0.09 6 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 -0.01 -0.05 0.03 7 6 0.00 0.07 0.04 0.07 0.06 -0.20 0.01 -0.05 -0.03 8 1 -0.07 0.10 -0.22 0.11 0.02 0.05 0.04 -0.07 0.16 9 1 -0.18 0.04 0.12 0.16 0.12 -0.22 0.12 -0.02 -0.08 10 1 0.07 0.10 0.22 0.11 -0.02 0.05 -0.04 -0.07 -0.16 11 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 -0.12 -0.02 0.08 12 6 0.09 -0.04 0.18 -0.15 0.03 0.18 -0.03 0.06 -0.12 13 1 0.28 0.06 0.39 -0.08 -0.20 0.06 -0.13 -0.01 -0.25 14 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 0.03 0.06 0.12 15 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 0.13 -0.01 0.25 16 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 0.08 0.04 0.00 17 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 -0.02 0.03 0.03 18 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 -0.08 0.04 0.00 19 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 0.02 0.03 -0.03 20 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 0.20 -0.12 -0.01 21 1 0.11 -0.19 -0.13 0.12 0.00 0.10 0.36 -0.28 -0.08 22 6 -0.05 -0.07 0.05 0.06 0.02 0.05 -0.20 -0.12 0.01 23 1 -0.11 -0.19 0.13 0.12 0.00 0.10 -0.36 -0.28 0.08 16 17 18 A A A Frequencies -- 685.7605 791.5115 810.3979 Red. masses -- 10.5915 8.3407 3.4213 Frc consts -- 2.9346 3.0787 1.3238 IR Inten -- 1.7415 20.7634 3.5127 Raman Activ -- 10.3094 0.4394 5.9799 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2260 0.8571 0.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.36 0.06 -0.13 0.04 0.28 0.20 0.05 0.19 2 6 0.03 0.36 0.06 0.13 0.04 -0.28 0.20 -0.05 0.19 3 8 -0.21 0.00 0.13 0.00 0.03 0.00 -0.04 0.00 -0.13 4 8 0.10 0.39 -0.09 0.08 0.21 -0.01 -0.06 -0.02 -0.04 5 8 0.10 -0.39 -0.09 -0.08 0.21 0.01 -0.06 0.02 -0.04 6 6 -0.02 0.02 0.05 -0.01 0.00 0.01 -0.03 -0.01 0.00 7 6 -0.02 -0.02 0.05 0.01 0.00 -0.01 -0.03 0.01 0.00 8 1 0.00 -0.06 0.04 0.01 -0.01 0.09 0.02 -0.09 0.07 9 1 0.01 -0.01 0.01 0.07 0.01 -0.05 0.04 0.05 -0.04 10 1 0.00 0.06 0.04 -0.01 -0.01 -0.09 0.02 0.09 0.07 11 1 0.01 0.01 0.01 -0.07 0.01 0.05 0.04 -0.05 -0.04 12 6 0.05 0.00 -0.03 0.04 0.03 -0.01 0.05 0.02 0.03 13 1 -0.03 0.06 -0.04 0.07 0.01 -0.01 -0.30 0.00 -0.25 14 6 0.05 0.00 -0.03 -0.04 0.03 0.01 0.05 -0.02 0.03 15 1 -0.03 -0.06 -0.04 -0.06 0.01 0.01 -0.30 0.00 -0.25 16 6 -0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 -0.06 -0.02 17 1 -0.13 -0.13 -0.05 -0.11 -0.03 -0.06 -0.37 -0.14 -0.25 18 6 -0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 0.06 -0.02 19 1 -0.13 0.13 -0.05 0.11 -0.03 0.06 -0.37 0.14 -0.25 20 6 0.00 -0.05 -0.05 -0.12 -0.35 0.15 -0.04 -0.03 -0.02 21 1 -0.20 0.21 0.08 -0.03 -0.30 0.24 -0.06 -0.03 -0.03 22 6 0.00 0.05 -0.05 0.12 -0.35 -0.15 -0.04 0.03 -0.02 23 1 -0.20 -0.21 0.08 0.03 -0.30 -0.24 -0.06 0.03 -0.03 19 20 21 A A A Frequencies -- 819.3532 847.7764 861.3013 Red. masses -- 1.4504 6.5414 3.5400 Frc consts -- 0.5737 2.7700 1.5473 IR Inten -- 131.2005 1.6497 12.2227 Raman Activ -- 7.8664 10.2457 16.5711 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.06 0.33 0.03 0.26 0.03 0.00 0.02 2 6 0.07 -0.01 0.06 -0.33 0.03 -0.26 0.03 0.00 0.02 3 8 -0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.02 0.07 -0.04 0.07 -0.01 0.00 -0.01 5 8 -0.01 0.00 -0.02 -0.07 -0.04 -0.07 -0.01 0.00 -0.01 6 6 -0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 -0.17 7 6 -0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 -0.17 8 1 0.02 -0.05 0.10 0.00 -0.04 -0.16 0.09 0.21 -0.09 9 1 0.04 0.01 -0.02 -0.04 -0.01 0.08 0.06 0.17 -0.20 10 1 0.02 0.05 0.10 0.00 -0.04 0.16 0.09 -0.21 -0.09 11 1 0.04 -0.01 -0.02 0.04 -0.01 -0.08 0.06 -0.17 -0.20 12 6 -0.04 -0.02 -0.05 -0.04 -0.04 0.02 -0.07 -0.01 0.04 13 1 0.31 0.04 0.25 0.05 -0.01 0.11 0.05 0.11 0.21 14 6 -0.04 0.02 -0.05 0.04 -0.04 -0.02 -0.07 0.01 0.04 15 1 0.31 -0.04 0.25 -0.05 -0.01 -0.11 0.05 -0.11 0.21 16 6 0.01 0.04 -0.01 -0.02 0.04 -0.01 -0.03 -0.14 0.10 17 1 0.37 0.12 0.21 0.16 0.07 0.04 0.07 -0.11 0.40 18 6 0.01 -0.04 -0.01 0.02 0.04 0.01 -0.03 0.14 0.10 19 1 0.37 -0.12 0.21 -0.16 0.07 -0.04 0.07 0.11 0.40 20 6 -0.02 0.02 -0.03 -0.14 0.02 -0.17 -0.02 -0.01 0.00 21 1 -0.29 -0.01 -0.16 -0.33 0.03 -0.25 0.10 0.03 0.09 22 6 -0.02 -0.02 -0.03 0.14 0.02 0.17 -0.02 0.01 0.00 23 1 -0.29 0.01 -0.16 0.33 0.03 0.25 0.10 -0.03 0.09 22 23 24 A A A Frequencies -- 897.3007 926.1976 937.8521 Red. masses -- 1.1941 7.1375 1.7696 Frc consts -- 0.5665 3.6075 0.9170 IR Inten -- 4.4216 1.1625 0.9752 Raman Activ -- 10.1701 4.0368 16.0170 Depolar (P) -- 0.4458 0.5383 0.7500 Depolar (U) -- 0.6167 0.6999 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 2 6 0.01 0.00 0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 3 8 -0.02 0.00 0.01 -0.28 0.00 0.27 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 5 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 6 6 0.07 0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 7 6 0.07 -0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 8 1 -0.15 0.34 -0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 9 1 -0.27 -0.26 0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 10 1 -0.15 -0.34 -0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 11 1 -0.27 0.26 0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 12 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 13 1 -0.05 -0.06 -0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 14 6 0.00 0.01 0.02 0.00 0.01 0.02 0.08 -0.05 0.02 15 1 -0.05 0.06 -0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 16 6 -0.01 0.02 0.00 0.01 -0.01 0.03 -0.03 0.11 -0.05 17 1 -0.04 0.02 0.00 0.08 0.01 0.07 0.50 0.21 0.20 18 6 -0.01 -0.02 0.00 0.01 0.01 0.03 0.03 0.11 0.05 19 1 -0.04 -0.02 0.01 0.09 -0.01 0.07 -0.50 0.21 -0.20 20 6 0.01 0.02 -0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 21 1 -0.24 -0.02 -0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 22 6 0.01 -0.02 -0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 23 1 -0.24 0.02 -0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 25 26 27 A A A Frequencies -- 952.8215 973.8773 1009.8727 Red. masses -- 2.3859 1.2461 7.6767 Frc consts -- 1.2762 0.6963 4.6127 IR Inten -- 3.4032 21.5746 101.6634 Raman Activ -- 1.4833 23.2967 0.1508 Depolar (P) -- 0.7500 0.5495 0.7500 Depolar (U) -- 0.8571 0.7092 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.12 -0.04 2 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.12 0.04 3 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.55 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.02 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.02 6 6 -0.03 0.02 0.19 -0.02 0.00 -0.04 0.01 -0.01 -0.01 7 6 0.03 0.02 -0.19 -0.02 0.00 -0.04 -0.01 -0.01 0.01 8 1 -0.11 0.21 0.18 0.07 -0.14 0.05 0.01 -0.02 -0.03 9 1 -0.08 0.12 0.28 0.09 0.16 -0.06 -0.01 -0.03 0.00 10 1 0.11 0.21 -0.18 0.07 0.14 0.05 -0.01 -0.02 0.03 11 1 0.08 0.12 -0.28 0.09 -0.16 -0.06 0.01 -0.03 0.00 12 6 -0.10 0.01 0.04 0.03 -0.02 0.04 -0.01 -0.01 -0.01 13 1 -0.12 0.20 0.16 -0.27 -0.07 -0.21 0.09 -0.03 0.05 14 6 0.10 0.01 -0.04 0.03 0.02 0.04 0.01 -0.01 0.01 15 1 0.12 0.20 -0.16 -0.27 0.07 -0.21 -0.09 -0.03 -0.05 16 6 0.00 -0.07 0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 17 1 0.22 -0.02 0.33 0.09 0.00 0.07 0.05 0.04 0.01 18 6 0.00 -0.07 -0.09 0.02 0.01 0.04 0.00 0.03 0.02 19 1 -0.22 -0.02 -0.33 0.09 0.00 0.07 -0.05 0.04 -0.01 20 6 -0.01 -0.01 0.01 0.00 0.02 0.03 -0.14 -0.04 0.14 21 1 0.07 0.02 0.06 -0.46 -0.09 -0.26 -0.27 0.25 0.33 22 6 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.14 -0.04 -0.14 23 1 -0.07 0.02 -0.06 -0.46 0.09 -0.26 0.27 0.25 -0.33 28 29 30 A A A Frequencies -- 1066.0751 1067.3442 1097.1394 Red. masses -- 2.6867 1.7615 2.2158 Frc consts -- 1.7991 1.1823 1.5715 IR Inten -- 7.2100 4.7202 22.3395 Raman Activ -- 10.1445 14.9326 2.8572 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3654 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.06 -0.05 0.07 -0.04 -0.03 0.03 2 6 -0.01 0.00 -0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.03 3 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.04 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 0.16 0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 7 6 -0.04 -0.16 0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 8 1 0.00 0.20 0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 9 1 0.03 0.25 0.02 0.09 0.07 -0.14 0.00 -0.07 0.06 10 1 0.00 -0.20 0.22 -0.01 0.05 -0.17 0.03 -0.05 -0.03 11 1 0.03 -0.25 0.02 -0.09 0.07 0.14 0.00 -0.07 -0.06 12 6 0.08 0.12 -0.08 0.02 0.04 -0.04 0.02 -0.05 0.15 13 1 0.11 0.13 -0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 14 6 0.08 -0.12 -0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 15 1 0.11 -0.13 -0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 16 6 -0.01 0.14 0.01 0.00 -0.07 0.02 0.01 0.11 0.02 17 1 -0.43 0.10 0.13 0.03 -0.05 0.13 -0.18 0.06 -0.19 18 6 -0.01 -0.14 0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 19 1 -0.43 -0.10 0.13 -0.03 -0.05 -0.13 0.18 0.07 0.19 20 6 0.02 -0.01 0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 21 1 -0.09 -0.09 -0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 22 6 0.02 0.01 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 23 1 -0.09 0.09 -0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 31 32 33 A A A Frequencies -- 1116.5038 1149.0949 1161.0004 Red. masses -- 1.4137 1.5521 2.1284 Frc consts -- 1.0383 1.2074 1.6903 IR Inten -- 2.4879 0.1789 27.5884 Raman Activ -- 2.0263 0.2568 0.7484 Depolar (P) -- 0.6958 0.7500 0.7500 Depolar (U) -- 0.8206 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 2 6 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 3 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 7 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 8 1 -0.03 0.15 0.11 0.00 -0.07 0.21 0.02 -0.09 0.23 9 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 10 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 -0.02 -0.09 -0.23 11 1 0.01 0.01 -0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 12 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 13 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 0.02 0.03 0.11 14 6 0.05 0.01 0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 15 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 16 6 -0.04 0.03 -0.07 0.01 0.06 0.01 -0.02 0.02 -0.02 17 1 0.39 0.11 0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 18 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 0.02 0.02 0.02 19 1 0.39 -0.11 0.15 0.28 0.00 0.20 0.00 0.02 0.04 20 6 -0.02 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 21 1 0.14 0.22 0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 22 6 -0.03 -0.02 -0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 23 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 34 35 36 A A A Frequencies -- 1166.1542 1182.1397 1189.0688 Red. masses -- 1.5246 1.5744 1.6789 Frc consts -- 1.2216 1.2963 1.3986 IR Inten -- 27.6779 15.3752 2.5861 Raman Activ -- 29.1295 1.6033 8.9068 Depolar (P) -- 0.2225 0.7500 0.4800 Depolar (U) -- 0.3640 0.8571 0.6487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 2 6 -0.04 0.02 0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 3 8 0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 4 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.05 -0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 7 6 0.01 0.05 -0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 8 1 0.01 -0.10 -0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 9 1 -0.02 -0.02 0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 10 1 0.01 0.10 -0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 11 1 -0.02 0.02 0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 12 6 0.02 0.04 -0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 13 1 0.01 0.14 0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 14 6 0.02 -0.04 -0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 15 1 0.01 -0.14 0.03 -0.19 0.02 -0.14 -0.19 -0.33 -0.04 16 6 -0.02 0.01 0.05 0.07 0.01 0.07 -0.07 0.00 0.02 17 1 -0.16 0.01 0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 18 6 -0.02 -0.01 0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 19 1 -0.16 -0.01 0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 20 6 0.02 0.08 -0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 21 1 -0.20 0.54 0.24 -0.28 -0.04 -0.12 0.13 -0.24 -0.09 22 6 0.02 -0.08 -0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 23 1 -0.20 -0.54 0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3602 1303.2920 1317.4649 Red. masses -- 1.2203 2.0996 1.5837 Frc consts -- 1.2046 2.1012 1.6196 IR Inten -- 1.1518 221.7117 114.2908 Raman Activ -- 9.8175 61.3228 10.7845 Depolar (P) -- 0.7500 0.2226 0.2194 Depolar (U) -- 0.8571 0.3642 0.3598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 -0.08 -0.05 0.09 2 6 0.01 0.00 0.00 -0.12 0.06 0.10 -0.08 0.05 0.09 3 8 0.00 0.01 0.00 0.08 0.00 -0.07 0.05 0.00 -0.05 4 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 5 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 6 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 7 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 8 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 0.05 -0.25 -0.17 9 1 -0.01 -0.09 -0.02 0.02 -0.06 -0.05 -0.04 -0.04 0.04 10 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 0.05 0.25 -0.17 11 1 0.01 -0.09 0.02 0.02 0.06 -0.05 -0.04 0.04 0.04 12 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 -0.02 0.00 13 1 -0.17 0.35 0.14 -0.17 0.41 0.17 0.15 -0.34 -0.13 14 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 0.02 0.00 15 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 0.15 0.34 -0.13 16 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 -0.02 0.00 -0.01 17 1 0.29 -0.06 -0.47 0.19 -0.03 -0.31 -0.16 0.03 0.34 18 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 -0.02 0.00 -0.01 19 1 -0.29 -0.06 0.47 0.19 0.03 -0.31 -0.16 -0.03 0.34 20 6 0.00 0.00 0.00 0.07 -0.05 -0.02 0.02 -0.03 -0.03 21 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 0.15 -0.21 -0.11 22 6 0.00 0.00 0.00 0.07 0.05 -0.02 0.02 0.03 -0.03 23 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 0.15 0.21 -0.11 40 41 42 A A A Frequencies -- 1380.0431 1407.6615 1419.9633 Red. masses -- 1.1121 1.8133 1.0864 Frc consts -- 1.2479 2.1170 1.2906 IR Inten -- 4.9927 21.8758 1.5979 Raman Activ -- 8.6009 31.5924 3.9270 Depolar (P) -- 0.5574 0.2891 0.7500 Depolar (U) -- 0.7158 0.4485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.04 0.01 0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 7 6 0.04 -0.01 0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 8 1 0.07 -0.23 -0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 9 1 -0.13 0.42 0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 10 1 0.07 0.23 -0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 11 1 -0.13 -0.42 0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 12 6 0.00 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 13 1 -0.08 0.17 0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 14 6 0.00 -0.01 0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 15 1 -0.08 -0.17 0.06 0.07 0.11 -0.07 -0.02 -0.04 0.00 16 6 -0.04 0.01 -0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 17 1 0.13 0.03 -0.08 0.04 0.00 -0.05 0.01 0.01 0.01 18 6 -0.04 -0.01 -0.02 -0.05 0.00 0.09 0.03 0.00 0.02 19 1 0.13 -0.03 -0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 20 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 21 1 0.08 -0.04 -0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 22 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 23 1 0.08 0.04 -0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 43 44 45 A A A Frequencies -- 1465.3291 1515.0341 1529.0272 Red. masses -- 1.5288 1.3793 1.4033 Frc consts -- 1.9341 1.8654 1.9331 IR Inten -- 4.8902 7.4937 1.1154 Raman Activ -- 1.6438 0.3272 0.3152 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 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 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.09 0.08 -0.02 0.00 0.04 7 6 0.00 0.00 0.00 0.01 0.09 -0.08 0.02 0.00 -0.04 8 1 -0.01 0.05 0.02 0.07 -0.36 -0.23 -0.01 -0.06 -0.02 9 1 0.01 -0.02 -0.02 0.06 -0.46 -0.24 0.03 -0.04 -0.02 10 1 0.01 0.05 -0.02 -0.07 -0.36 0.23 0.01 -0.06 0.02 11 1 -0.01 -0.02 0.02 -0.06 -0.46 0.24 -0.03 -0.04 0.03 12 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.06 0.00 13 1 0.02 -0.03 0.00 -0.02 0.08 0.02 0.23 -0.42 -0.16 14 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.06 0.00 15 1 -0.02 -0.03 0.00 0.02 0.08 -0.02 -0.23 -0.42 0.16 16 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.02 0.09 17 1 0.01 0.00 0.02 -0.05 -0.02 0.11 0.27 -0.03 -0.38 18 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 -0.02 -0.09 19 1 -0.01 0.00 -0.02 0.05 -0.02 -0.11 -0.27 -0.03 0.38 20 6 -0.08 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.23 -0.58 -0.28 0.00 -0.01 -0.01 -0.01 0.00 0.00 22 6 0.08 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.58 0.28 0.00 -0.01 0.01 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5637 1600.9221 1655.5383 Red. masses -- 2.3416 1.7029 3.6755 Frc consts -- 3.2956 2.5714 5.9353 IR Inten -- 31.3099 4.0416 7.2478 Raman Activ -- 92.9124 5.2904 5.9583 Depolar (P) -- 0.2790 0.4929 0.7428 Depolar (U) -- 0.4363 0.6603 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 2 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 5 8 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 6 6 -0.01 0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 7 6 -0.01 -0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 8 1 0.07 -0.21 -0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 9 1 0.02 -0.31 -0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.05 10 1 0.07 0.21 -0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 11 1 0.02 0.31 -0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 12 6 0.03 -0.08 -0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 13 1 -0.11 0.19 0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 14 6 0.03 0.08 -0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 15 1 -0.11 -0.19 0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 16 6 0.00 0.06 0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 17 1 -0.02 0.03 -0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 18 6 0.00 -0.06 0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 19 1 -0.02 -0.03 -0.22 0.31 0.00 -0.42 0.07 0.09 0.00 20 6 -0.05 0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 21 1 0.30 -0.16 -0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 22 6 -0.05 -0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 23 1 0.30 0.16 -0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 49 50 51 A A A Frequencies -- 1669.4415 1702.8769 1725.2894 Red. masses -- 1.1682 1.1369 2.6376 Frc consts -- 1.9182 1.9424 4.6258 IR Inten -- 17.4822 6.2546 14.1982 Raman Activ -- 14.0455 19.3684 12.3421 Depolar (P) -- 0.7500 0.7009 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 7 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 8 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 9 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 10 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 11 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 12 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 13 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 14 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 15 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 16 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 17 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 18 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 19 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 20 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 22 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 52 53 54 A A A Frequencies -- 1980.6802 2064.5110 3206.8279 Red. masses -- 12.7059 12.3338 1.0742 Frc consts -- 29.3687 30.9728 6.5087 IR Inten -- 637.9271 229.8469 9.0425 Raman Activ -- 34.3205 96.4306 54.1746 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 2 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 4 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 5 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 8 1 0.01 0.03 0.04 0.01 -0.04 -0.02 -0.10 -0.03 0.01 9 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.48 -0.21 0.46 10 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 0.10 -0.03 -0.01 11 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.48 -0.21 -0.46 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 18 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 20 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 21 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 22 6 -0.02 -0.05 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 23 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0358 3290.0517 3304.6779 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9402 7.0225 IR Inten -- 20.7239 3.3018 7.8852 Raman Activ -- 182.1500 18.4159 38.7062 Depolar (P) -- 0.1831 0.7500 0.5741 Depolar (U) -- 0.3096 0.8571 0.7294 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 7 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 8 1 -0.15 -0.05 0.03 0.62 0.25 -0.19 0.61 0.25 -0.19 9 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 10 1 -0.15 0.05 0.03 -0.63 0.25 0.19 0.61 -0.25 -0.19 11 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 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 58 59 60 A A A Frequencies -- 3339.3935 3350.4067 3362.7785 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2866 IR Inten -- 1.1699 4.1009 10.0579 Raman Activ -- 48.9672 88.7450 19.6873 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 13 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 14 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 15 1 0.33 -0.31 -0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 16 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 17 1 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.62 -0.07 18 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 19 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 22 6 0.00 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 0.01 0.00 0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3373.0091 3470.0396 3487.6510 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7396 7.8862 IR Inten -- 13.0571 0.1238 1.2563 Raman Activ -- 212.3992 42.8310 73.3483 Depolar (P) -- 0.1480 0.7500 0.1018 Depolar (U) -- 0.2579 0.8571 0.1847 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.44 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.44 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 21 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 22 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 23 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1501.130132003.252702628.51674 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 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) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90091 0.68660 1 imaginary frequencies ignored. Zero-point vibrational energy 513158.6 (Joules/Mol) 122.64785 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.03 189.07 223.08 277.19 331.13 (Kelvin) 378.86 381.55 580.23 627.55 696.07 846.09 891.18 914.01 933.53 986.66 1138.81 1165.98 1178.87 1219.76 1239.22 1291.01 1332.59 1349.36 1370.90 1401.19 1452.98 1533.84 1535.67 1578.54 1606.40 1653.29 1670.42 1677.83 1700.83 1710.80 1862.29 1875.14 1895.54 1985.57 2025.31 2043.01 2108.28 2179.79 2199.93 2223.72 2303.37 2381.95 2401.95 2450.06 2482.30 2849.75 2970.37 4613.90 4644.42 4733.64 4754.69 4804.64 4820.48 4838.28 4853.00 4992.61 5017.95 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.093 24.834 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282200D-73 -73.549444 -169.353853 Total V=0 0.224879D+17 16.351949 37.651755 Vib (Bot) 0.300235D-87 -87.522538 -201.528092 Vib (Bot) 1 0.487692D+01 0.688146 1.584514 Vib (Bot) 2 0.155077D+01 0.190548 0.438752 Vib (Bot) 3 0.130587D+01 0.115900 0.266870 Vib (Bot) 4 0.103785D+01 0.016136 0.037154 Vib (Bot) 5 0.855750D+00 -0.067653 -0.155777 Vib (Bot) 6 0.736403D+00 -0.132884 -0.305978 Vib (Bot) 7 0.730531D+00 -0.136361 -0.313983 Vib (Bot) 8 0.440898D+00 -0.355662 -0.818942 Vib (Bot) 9 0.397545D+00 -0.400614 -0.922447 Vib (Bot) 10 0.344571D+00 -0.462722 -1.065456 Vib (Bot) 11 0.257032D+00 -0.590013 -1.358556 Vib (Bot) 12 0.236248D+00 -0.626631 -1.442872 Vib (V=0) 0.239252D+03 2.378855 5.477516 Vib (V=0) 1 0.540248D+01 0.732593 1.686859 Vib (V=0) 2 0.212938D+01 0.328254 0.755833 Vib (V=0) 3 0.189832D+01 0.278369 0.640969 Vib (V=0) 4 0.165202D+01 0.218014 0.501996 Vib (V=0) 5 0.149111D+01 0.173511 0.399524 Vib (V=0) 6 0.139011D+01 0.143048 0.329380 Vib (V=0) 7 0.138525D+01 0.141530 0.325884 Vib (V=0) 8 0.116663D+01 0.066932 0.154116 Vib (V=0) 9 0.113878D+01 0.056440 0.129959 Vib (V=0) 10 0.110723D+01 0.044238 0.101862 Vib (V=0) 11 0.106220D+01 0.026205 0.060339 Vib (V=0) 12 0.105300D+01 0.022430 0.051647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100642D+07 6.002779 13.821909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003849 0.000007232 0.000010284 2 6 0.000017841 -0.000016389 0.000003181 3 8 -0.000000453 -0.000006390 0.000009932 4 8 -0.000001873 0.000012092 0.000002059 5 8 0.000003441 0.000001522 0.000000137 6 6 0.000006133 -0.000013567 0.000002670 7 6 -0.000015882 -0.000004704 -0.000003162 8 1 0.000004631 0.000002006 -0.000001254 9 1 -0.000002223 0.000002048 0.000000234 10 1 0.000003516 -0.000000915 -0.000000935 11 1 -0.000000758 0.000003135 0.000000250 12 6 -0.000001661 0.000005845 0.000006291 13 1 -0.000001268 0.000000995 0.000001272 14 6 -0.000003088 -0.000005176 -0.000003777 15 1 0.000000110 0.000000251 -0.000000165 16 6 0.000010293 0.000004932 -0.000005589 17 1 0.000001831 -0.000002744 -0.000000897 18 6 0.000011604 0.000011239 -0.000001144 19 1 0.000002583 0.000002221 -0.000000795 20 6 -0.000015090 0.000001889 -0.000014805 21 1 0.000005142 -0.000004781 0.000000883 22 6 -0.000028841 -0.000000555 -0.000003539 23 1 0.000000163 -0.000000186 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028841 RMS 0.000007200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017013 RMS 0.000003072 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. ITU= 0 Eigenvalues --- -0.02993 0.00056 0.00316 0.00451 0.00634 Eigenvalues --- 0.00880 0.01070 0.01121 0.01174 0.01549 Eigenvalues --- 0.01627 0.01666 0.01934 0.02004 0.02411 Eigenvalues --- 0.02642 0.03220 0.03580 0.03780 0.04058 Eigenvalues --- 0.04500 0.05172 0.05586 0.06178 0.06570 Eigenvalues --- 0.07819 0.08497 0.08838 0.09207 0.10378 Eigenvalues --- 0.13699 0.13970 0.14158 0.15393 0.18090 Eigenvalues --- 0.20506 0.20626 0.22240 0.23052 0.24643 Eigenvalues --- 0.24994 0.26799 0.29847 0.31803 0.32219 Eigenvalues --- 0.32716 0.34853 0.35470 0.36017 0.36393 Eigenvalues --- 0.37039 0.38216 0.38479 0.39623 0.39708 Eigenvalues --- 0.43295 0.47343 0.49275 0.50822 0.73168 Eigenvalues --- 0.87657 1.02638 1.88062 Eigenvectors required to have negative eigenvalues: R22 R26 R24 R28 R23 1 -0.41959 -0.39685 -0.27026 -0.24677 -0.20981 R27 D98 D87 D69 D99 1 -0.20300 0.13957 -0.13688 -0.12617 0.12287 Angle between quadratic step and forces= 81.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009864 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00001 0.00000 -0.00002 -0.00002 2.63715 R2 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R3 2.79955 -0.00002 0.00000 -0.00004 -0.00004 2.79951 R4 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R5 2.25096 0.00001 0.00000 0.00002 0.00002 2.25098 R6 4.58390 0.00000 0.00000 0.00031 0.00031 4.58421 R7 2.79959 -0.00002 0.00000 -0.00007 -0.00007 2.79951 R8 5.07894 0.00000 0.00000 0.00037 0.00037 5.07931 R9 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R10 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R11 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R12 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03897 R13 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R14 2.87017 0.00000 0.00000 -0.00001 -0.00001 2.87016 R15 5.60059 0.00000 0.00000 0.00028 0.00028 5.60088 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.64112 -0.00001 0.00000 -0.00005 -0.00005 2.64107 R18 2.58895 0.00001 0.00000 0.00004 0.00004 2.58899 R19 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.58897 -0.00001 0.00000 0.00003 0.00003 2.58899 R21 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R22 4.27244 0.00000 0.00000 -0.00028 -0.00028 4.27216 R23 4.73688 0.00000 0.00000 -0.00030 -0.00030 4.73658 R24 4.98444 0.00000 0.00000 -0.00018 -0.00018 4.98425 R25 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R26 4.27214 0.00001 0.00000 0.00002 0.00002 4.27216 R27 4.73647 0.00000 0.00000 0.00011 0.00011 4.73658 R28 4.98412 0.00000 0.00000 0.00013 0.00013 4.98425 R29 2.00935 0.00000 0.00000 0.00001 0.00001 2.00937 R30 2.59480 0.00000 0.00000 0.00004 0.00004 2.59484 R31 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 A1 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A2 1.86171 0.00000 0.00000 0.00001 0.00001 1.86172 A3 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A4 2.13312 0.00000 0.00000 0.00000 0.00000 2.13313 A5 1.45873 0.00000 0.00000 -0.00007 -0.00007 1.45867 A6 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A7 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A8 1.92327 0.00000 0.00000 0.00001 0.00001 1.92328 A9 1.85455 0.00000 0.00000 -0.00003 -0.00003 1.85452 A10 1.94445 0.00000 0.00000 -0.00001 -0.00001 1.94444 A11 1.84980 0.00000 0.00000 -0.00002 -0.00002 1.84978 A12 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 A13 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A14 1.84976 0.00000 0.00000 0.00002 0.00002 1.84978 A15 1.85272 0.00000 0.00000 -0.00012 -0.00012 1.85260 A16 2.16046 0.00000 0.00000 -0.00017 -0.00017 2.16029 A17 0.88627 0.00000 0.00000 -0.00007 -0.00007 0.88620 A18 1.33381 0.00000 0.00000 -0.00008 -0.00008 1.33373 A19 2.08351 0.00000 0.00000 0.00000 0.00000 2.08352 A20 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A21 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A22 2.08350 0.00000 0.00000 0.00001 0.00001 2.08352 A23 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A24 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A25 2.08744 0.00001 0.00000 0.00001 0.00001 2.08745 A26 2.02430 0.00000 0.00000 -0.00001 -0.00001 2.02428 A27 1.72119 -0.00001 0.00000 -0.00001 -0.00001 1.72118 A28 2.14860 -0.00001 0.00000 0.00001 0.00001 2.14861 A29 2.09547 -0.00001 0.00000 -0.00004 -0.00004 2.09544 A30 1.64387 0.00000 0.00000 0.00005 0.00005 1.64393 A31 1.49921 0.00000 0.00000 0.00009 0.00009 1.49931 A32 1.43059 0.00000 0.00000 -0.00004 -0.00004 1.43055 A33 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08745 A34 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A35 1.72114 0.00000 0.00000 0.00004 0.00004 1.72118 A36 2.14856 0.00000 0.00000 0.00005 0.00005 2.14861 A37 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A38 1.64399 0.00000 0.00000 -0.00006 -0.00006 1.64393 A39 1.49942 0.00000 0.00000 -0.00012 -0.00012 1.49931 A40 1.43043 0.00000 0.00000 0.00013 0.00013 1.43055 A41 1.68104 0.00000 0.00000 0.00013 0.00013 1.68117 A42 1.53322 0.00000 0.00000 0.00017 0.00017 1.53340 A43 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A44 1.88510 0.00000 0.00000 -0.00003 -0.00003 1.88507 A45 1.87454 0.00000 0.00000 0.00004 0.00004 1.87457 A46 1.31789 0.00000 0.00000 -0.00009 -0.00009 1.31781 A47 2.28927 0.00000 0.00000 0.00005 0.00005 2.28932 A48 2.20953 0.00000 0.00000 -0.00002 -0.00002 2.20951 A49 1.68125 0.00000 0.00000 -0.00008 -0.00008 1.68117 A50 1.53353 0.00000 0.00000 -0.00014 -0.00014 1.53340 A51 1.88504 0.00000 0.00000 0.00003 0.00003 1.88507 A52 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A53 0.81128 0.00000 0.00000 -0.00005 -0.00005 0.81123 A54 0.91689 0.00000 0.00000 -0.00005 -0.00005 0.91684 A55 1.73745 0.00000 0.00000 -0.00013 -0.00013 1.73733 A56 2.20916 0.00000 0.00000 0.00010 0.00010 2.20926 A57 1.87460 0.00000 0.00000 -0.00003 -0.00003 1.87457 A58 2.28937 0.00000 0.00000 -0.00005 -0.00005 2.28932 A59 1.31769 0.00000 0.00000 0.00012 0.00012 1.31781 A60 2.20952 0.00000 0.00000 0.00000 0.00000 2.20951 D1 3.04218 0.00000 0.00000 0.00011 0.00011 3.04229 D2 -0.11736 0.00000 0.00000 0.00008 0.00008 -0.11728 D3 -1.86047 0.00000 0.00000 -0.00009 -0.00009 -1.86056 D4 -2.24866 0.00000 0.00000 -0.00012 -0.00012 -2.24879 D5 2.77873 0.00000 0.00000 -0.00013 -0.00013 2.77860 D6 0.07046 0.00000 0.00000 0.00000 0.00000 0.07046 D7 1.26098 0.00000 0.00000 -0.00013 -0.00013 1.26085 D8 0.87278 0.00000 0.00000 -0.00016 -0.00016 0.87262 D9 -0.38301 0.00000 0.00000 -0.00017 -0.00017 -0.38318 D10 -3.09128 0.00000 0.00000 -0.00004 -0.00004 -3.09132 D11 -3.04219 0.00000 0.00000 -0.00010 -0.00010 -3.04229 D12 1.75756 0.00000 0.00000 -0.00011 -0.00011 1.75745 D13 0.11740 0.00000 0.00000 -0.00012 -0.00012 0.11728 D14 -1.76887 0.00000 0.00000 -0.00013 -0.00013 -1.76899 D15 1.86051 0.00000 0.00000 0.00005 0.00005 1.86056 D16 2.24877 0.00000 0.00000 0.00001 0.00001 2.24879 D17 -0.07057 0.00000 0.00000 0.00011 0.00011 -0.07046 D18 -2.77866 0.00000 0.00000 0.00007 0.00007 -2.77860 D19 -1.26089 0.00000 0.00000 0.00004 0.00004 -1.26085 D20 -0.87262 0.00000 0.00000 0.00000 0.00000 -0.87262 D21 3.09122 0.00000 0.00000 0.00010 0.00010 3.09132 D22 0.38313 0.00000 0.00000 0.00005 0.00005 0.38318 D23 -2.78099 0.00000 0.00000 0.00008 0.00008 -2.78091 D24 -2.40225 0.00000 0.00000 0.00006 0.00006 -2.40220 D25 -2.73771 0.00000 0.00000 0.00000 0.00000 -2.73771 D26 -0.77403 0.00000 0.00000 0.00003 0.00003 -0.77400 D27 -0.39529 0.00000 0.00000 0.00001 0.00001 -0.39528 D28 -0.73075 0.00000 0.00000 -0.00004 -0.00004 -0.73079 D29 2.77846 0.00000 0.00000 0.00008 0.00008 2.77855 D30 -0.77148 0.00000 0.00000 0.00004 0.00004 -0.77144 D31 1.03569 0.00000 0.00000 0.00014 0.00014 1.03583 D32 0.93166 0.00000 0.00000 0.00024 0.00024 0.93189 D33 -1.49482 0.00000 0.00000 0.00003 0.00003 -1.49480 D34 1.23842 0.00000 0.00000 -0.00002 -0.00002 1.23840 D35 3.04559 0.00000 0.00000 0.00008 0.00008 3.04567 D36 2.94155 0.00000 0.00000 0.00018 0.00018 2.94173 D37 -2.77853 0.00000 0.00000 -0.00002 -0.00002 -2.77855 D38 0.77136 0.00000 0.00000 0.00008 0.00008 0.77144 D39 -1.03587 0.00000 0.00000 0.00004 0.00004 -1.03583 D40 -0.93202 0.00000 0.00000 0.00013 0.00013 -0.93189 D41 1.49482 0.00000 0.00000 -0.00003 -0.00003 1.49480 D42 -1.23847 0.00000 0.00000 0.00007 0.00007 -1.23840 D43 -3.04570 0.00000 0.00000 0.00003 0.00003 -3.04567 D44 -2.94186 0.00000 0.00000 0.00013 0.00013 -2.94173 D45 -2.16721 0.00000 0.00000 0.00019 0.00019 -2.16702 D46 -1.63625 0.00000 0.00000 0.00019 0.00019 -1.63605 D47 2.28360 0.00000 0.00000 0.00011 0.00011 2.28371 D48 -1.35793 0.00000 0.00000 0.00003 0.00003 -1.35790 D49 0.61342 0.00000 0.00000 0.00007 0.00007 0.61349 D50 1.14439 0.00000 0.00000 0.00007 0.00007 1.14446 D51 -1.21895 0.00000 0.00000 -0.00001 -0.00001 -1.21896 D52 1.42270 0.00000 0.00000 -0.00009 -0.00009 1.42261 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -2.89410 0.00000 0.00000 -0.00001 -0.00001 -2.89411 D55 2.89409 0.00000 0.00000 0.00002 0.00002 2.89411 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 -2.78125 -0.00001 0.00000 0.00002 0.00002 -2.78123 D58 -0.06473 0.00000 0.00000 -0.00007 -0.00007 -0.06480 D59 1.71510 0.00000 0.00000 0.00000 0.00000 1.71510 D60 1.30126 0.00000 0.00000 -0.00005 -0.00005 1.30121 D61 0.60961 -0.00001 0.00000 0.00002 0.00002 0.60964 D62 -2.95705 0.00000 0.00000 -0.00008 -0.00008 -2.95712 D63 -1.17722 0.00000 0.00000 0.00000 0.00000 -1.17723 D64 -1.59107 0.00000 0.00000 -0.00005 -0.00005 -1.59112 D65 -0.60963 0.00000 0.00000 -0.00001 -0.00001 -0.60964 D66 2.95708 0.00000 0.00000 0.00004 0.00004 2.95712 D67 1.17723 0.00000 0.00000 0.00000 0.00000 1.17723 D68 1.59115 0.00000 0.00000 -0.00004 -0.00004 1.59112 D69 2.78127 0.00000 0.00000 -0.00004 -0.00004 2.78123 D70 0.06479 0.00000 0.00000 0.00001 0.00001 0.06480 D71 -1.71506 0.00000 0.00000 -0.00004 -0.00004 -1.71510 D72 -1.30114 0.00000 0.00000 -0.00007 -0.00007 -1.30121 D73 0.84113 -0.00001 0.00000 -0.00017 -0.00017 0.84096 D74 -1.09864 -0.00001 0.00000 -0.00019 -0.00019 -1.09883 D75 2.94947 0.00000 0.00000 -0.00014 -0.00014 2.94933 D76 1.00971 0.00000 0.00000 -0.00017 -0.00017 1.00954 D77 -0.84077 0.00000 0.00000 -0.00019 -0.00019 -0.84096 D78 -0.41377 0.00000 0.00000 -0.00004 -0.00004 -0.41380 D79 1.09904 0.00000 0.00000 -0.00021 -0.00021 1.09883 D80 -2.94917 0.00000 0.00000 -0.00016 -0.00016 -2.94933 D81 -2.52218 0.00000 0.00000 0.00000 0.00000 -2.52218 D82 -1.00937 0.00000 0.00000 -0.00017 -0.00017 -1.00954 D83 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D84 -0.97163 0.00000 0.00000 -0.00005 -0.00005 -0.97168 D85 -1.79600 0.00000 0.00000 0.00003 0.00003 -1.79596 D86 -1.80507 0.00000 0.00000 0.00013 0.00013 -1.80494 D87 2.67005 0.00000 0.00000 -0.00001 -0.00001 2.67004 D88 1.79588 0.00000 0.00000 0.00008 0.00008 1.79597 D89 0.82419 0.00000 0.00000 0.00010 0.00010 0.82429 D90 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D91 -0.00925 0.00000 0.00000 0.00028 0.00028 -0.00898 D92 -1.81732 0.00000 0.00000 0.00013 0.00013 -1.81718 D93 1.80476 0.00000 0.00000 0.00018 0.00018 1.80494 D94 0.83307 0.00000 0.00000 0.00020 0.00020 0.83326 D95 0.00870 0.00000 0.00000 0.00028 0.00028 0.00898 D96 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D97 -1.80844 0.00000 0.00000 0.00024 0.00024 -1.80821 D98 -2.67010 0.00000 0.00000 0.00007 0.00007 -2.67004 D99 2.64139 0.00000 0.00000 0.00008 0.00008 2.64147 D100 1.81702 0.00000 0.00000 0.00016 0.00016 1.81718 D101 1.80795 0.00000 0.00000 0.00026 0.00026 1.80821 D102 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-4.942929D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1912 -DE/DX = 0.0 ! ! R3 R(1,20) 1.4815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3955 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1912 -DE/DX = 0.0 ! ! R6 R(2,8) 2.4257 -DE/DX = 0.0 ! ! R7 R(2,22) 1.4815 -DE/DX = 0.0 ! ! R8 R(4,8) 2.6877 -DE/DX = 0.0 ! ! R9 R(6,8) 1.079 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R11 R(6,18) 1.5188 -DE/DX = 0.0 ! ! R12 R(7,10) 1.079 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R14 R(7,16) 1.5188 -DE/DX = 0.0 ! ! R15 R(8,22) 2.9637 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R18 R(12,16) 1.37 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R20 R(14,18) 1.37 -DE/DX = 0.0 ! ! R21 R(16,17) 1.074 -DE/DX = 0.0 ! ! R22 R(16,20) 2.2609 -DE/DX = 0.0 ! ! R23 R(16,21) 2.5067 -DE/DX = 0.0 ! ! R24 R(17,20) 2.6377 -DE/DX = 0.0 ! ! R25 R(18,19) 1.074 -DE/DX = 0.0 ! ! R26 R(18,22) 2.2607 -DE/DX = 0.0 ! ! R27 R(18,23) 2.5064 -DE/DX = 0.0 ! ! R28 R(19,22) 2.6375 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0633 -DE/DX = 0.0 ! ! R30 R(20,22) 1.3731 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0633 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.2195 -DE/DX = 0.0 ! ! A2 A(3,1,20) 106.668 -DE/DX = 0.0 ! ! A3 A(5,1,20) 131.1026 -DE/DX = 0.0 ! ! A4 A(3,2,4) 122.219 -DE/DX = 0.0 ! ! A5 A(3,2,8) 83.5793 -DE/DX = 0.0 ! ! A6 A(3,2,22) 106.6691 -DE/DX = 0.0 ! ! A7 A(4,2,22) 131.1019 -DE/DX = 0.0 ! ! A8 A(1,3,2) 110.1954 -DE/DX = 0.0 ! ! A9 A(8,6,9) 106.2579 -DE/DX = 0.0 ! ! A10 A(8,6,18) 111.409 -DE/DX = 0.0 ! ! A11 A(9,6,18) 105.9857 -DE/DX = 0.0 ! ! A12 A(10,7,11) 106.2565 -DE/DX = 0.0 ! ! A13 A(10,7,16) 111.4074 -DE/DX = 0.0 ! ! A14 A(11,7,16) 105.9837 -DE/DX = 0.0 ! ! A15 A(2,8,6) 106.1529 -DE/DX = 0.0 ! ! A16 A(4,8,6) 123.7852 -DE/DX = 0.0 ! ! A17 A(4,8,22) 50.7793 -DE/DX = 0.0 ! ! A18 A(6,8,22) 76.4214 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.3766 -DE/DX = 0.0 ! ! A20 A(13,12,16) 120.083 -DE/DX = 0.0 ! ! A21 A(14,12,16) 118.9903 -DE/DX = 0.0 ! ! A22 A(12,14,15) 119.3759 -DE/DX = 0.0 ! ! A23 A(12,14,18) 118.991 -DE/DX = 0.0 ! ! A24 A(15,14,18) 120.0826 -DE/DX = 0.0 ! ! A25 A(7,16,12) 119.6015 -DE/DX = 0.0 ! ! A26 A(7,16,17) 115.9837 -DE/DX = 0.0 ! ! A27 A(7,16,20) 98.6168 -DE/DX = 0.0 ! ! A28 A(7,16,21) 123.1058 -DE/DX = 0.0 ! ! A29 A(12,16,17) 120.0618 -DE/DX = 0.0 ! ! A30 A(12,16,20) 94.187 -DE/DX = 0.0 ! ! A31 A(12,16,21) 85.8985 -DE/DX = 0.0 ! ! A32 A(17,16,21) 81.9668 -DE/DX = 0.0 ! ! A33 A(6,18,14) 119.604 -DE/DX = 0.0 ! ! A34 A(6,18,19) 115.983 -DE/DX = 0.0 ! ! A35 A(6,18,22) 98.614 -DE/DX = 0.0 ! ! A36 A(6,18,23) 123.1034 -DE/DX = 0.0 ! ! A37 A(14,18,19) 120.059 -DE/DX = 0.0 ! ! A38 A(14,18,22) 94.1934 -DE/DX = 0.0 ! ! A39 A(14,18,23) 85.9105 -DE/DX = 0.0 ! ! A40 A(19,18,23) 81.9574 -DE/DX = 0.0 ! ! A41 A(1,20,16) 96.3164 -DE/DX = 0.0 ! ! A42 A(1,20,17) 87.8473 -DE/DX = 0.0 ! ! A43 A(1,20,21) 119.731 -DE/DX = 0.0 ! ! A44 A(1,20,22) 108.008 -DE/DX = 0.0 ! ! A45 A(16,20,22) 107.4031 -DE/DX = 0.0 ! ! A46 A(17,20,21) 75.5097 -DE/DX = 0.0 ! ! A47 A(17,20,22) 131.1657 -DE/DX = 0.0 ! ! A48 A(21,20,22) 126.5968 -DE/DX = 0.0 ! ! A49 A(2,22,18) 96.3286 -DE/DX = 0.0 ! ! A50 A(2,22,19) 87.865 -DE/DX = 0.0 ! ! A51 A(2,22,20) 108.0049 -DE/DX = 0.0 ! ! A52 A(2,22,23) 119.7305 -DE/DX = 0.0 ! ! A53 A(8,22,18) 46.4827 -DE/DX = 0.0 ! ! A54 A(8,22,19) 52.5342 -DE/DX = 0.0 ! ! A55 A(8,22,20) 99.5487 -DE/DX = 0.0 ! ! A56 A(8,22,23) 126.5758 -DE/DX = 0.0 ! ! A57 A(18,22,20) 107.4069 -DE/DX = 0.0 ! ! A58 A(19,22,20) 131.1712 -DE/DX = 0.0 ! ! A59 A(19,22,23) 75.4981 -DE/DX = 0.0 ! ! A60 A(20,22,23) 126.5959 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.3041 -DE/DX = 0.0 ! ! D2 D(20,1,3,2) -6.724 -DE/DX = 0.0 ! ! D3 D(3,1,20,16) -106.5972 -DE/DX = 0.0 ! ! D4 D(3,1,20,17) -128.839 -DE/DX = 0.0 ! ! D5 D(3,1,20,21) 159.2093 -DE/DX = 0.0 ! ! D6 D(3,1,20,22) 4.0371 -DE/DX = 0.0 ! ! D7 D(5,1,20,16) 72.2486 -DE/DX = 0.0 ! ! D8 D(5,1,20,17) 50.0068 -DE/DX = 0.0 ! ! D9 D(5,1,20,21) -21.9449 -DE/DX = 0.0 ! ! D10 D(5,1,20,22) -177.1171 -DE/DX = 0.0 ! ! D11 D(4,2,3,1) -174.3046 -DE/DX = 0.0 ! ! D12 D(8,2,3,1) 100.7007 -DE/DX = 0.0 ! ! D13 D(22,2,3,1) 6.7263 -DE/DX = 0.0 ! ! D14 D(3,2,8,6) -101.3486 -DE/DX = 0.0 ! ! D15 D(3,2,22,18) 106.5991 -DE/DX = 0.0 ! ! D16 D(3,2,22,19) 128.8451 -DE/DX = 0.0 ! ! D17 D(3,2,22,20) -4.0433 -DE/DX = 0.0 ! ! D18 D(3,2,22,23) -159.2058 -DE/DX = 0.0 ! ! D19 D(4,2,22,18) -72.2435 -DE/DX = 0.0 ! ! D20 D(4,2,22,19) -49.9975 -DE/DX = 0.0 ! ! D21 D(4,2,22,20) 177.1141 -DE/DX = 0.0 ! ! D22 D(4,2,22,23) 21.9516 -DE/DX = 0.0 ! ! D23 D(9,6,8,2) -159.339 -DE/DX = 0.0 ! ! D24 D(9,6,8,4) -137.639 -DE/DX = 0.0 ! ! D25 D(9,6,8,22) -156.8592 -DE/DX = 0.0 ! ! D26 D(18,6,8,2) -44.3485 -DE/DX = 0.0 ! ! D27 D(18,6,8,4) -22.6485 -DE/DX = 0.0 ! ! D28 D(18,6,8,22) -41.8687 -DE/DX = 0.0 ! ! D29 D(8,6,18,14) 159.1942 -DE/DX = 0.0 ! ! D30 D(8,6,18,19) -44.2024 -DE/DX = 0.0 ! ! D31 D(8,6,18,22) 59.3406 -DE/DX = 0.0 ! ! D32 D(8,6,18,23) 53.3799 -DE/DX = 0.0 ! ! D33 D(9,6,18,14) -85.6471 -DE/DX = 0.0 ! ! D34 D(9,6,18,19) 70.9563 -DE/DX = 0.0 ! ! D35 D(9,6,18,22) 174.4993 -DE/DX = 0.0 ! ! D36 D(9,6,18,23) 168.5386 -DE/DX = 0.0 ! ! D37 D(10,7,16,12) -159.1979 -DE/DX = 0.0 ! ! D38 D(10,7,16,17) 44.1957 -DE/DX = 0.0 ! ! D39 D(10,7,16,20) -59.3508 -DE/DX = 0.0 ! ! D40 D(10,7,16,21) -53.401 -DE/DX = 0.0 ! ! D41 D(11,7,16,12) 85.6469 -DE/DX = 0.0 ! ! D42 D(11,7,16,17) -70.9594 -DE/DX = 0.0 ! ! D43 D(11,7,16,20) -174.506 -DE/DX = 0.0 ! ! D44 D(11,7,16,21) -168.5561 -DE/DX = 0.0 ! ! D45 D(4,8,22,18) -124.1721 -DE/DX = 0.0 ! ! D46 D(4,8,22,19) -93.7501 -DE/DX = 0.0 ! ! D47 D(4,8,22,20) 130.8408 -DE/DX = 0.0 ! ! D48 D(4,8,22,23) -77.8039 -DE/DX = 0.0 ! ! D49 D(6,8,22,18) 35.1465 -DE/DX = 0.0 ! ! D50 D(6,8,22,19) 65.5686 -DE/DX = 0.0 ! ! D51 D(6,8,22,20) -69.8406 -DE/DX = 0.0 ! ! D52 D(6,8,22,23) 81.5148 -DE/DX = 0.0 ! ! D53 D(13,12,14,15) -0.0012 -DE/DX = 0.0 ! ! D54 D(13,12,14,18) -165.8196 -DE/DX = 0.0 ! ! D55 D(16,12,14,15) 165.8189 -DE/DX = 0.0 ! ! D56 D(16,12,14,18) 0.0005 -DE/DX = 0.0 ! ! D57 D(13,12,16,7) -159.3539 -DE/DX = 0.0 ! ! D58 D(13,12,16,17) -3.7086 -DE/DX = 0.0 ! ! D59 D(13,12,16,20) 98.2678 -DE/DX = 0.0 ! ! D60 D(13,12,16,21) 74.5565 -DE/DX = 0.0 ! ! D61 D(14,12,16,7) 34.9283 -DE/DX = 0.0 ! ! D62 D(14,12,16,17) -169.4264 -DE/DX = 0.0 ! ! D63 D(14,12,16,20) -67.45 -DE/DX = 0.0 ! ! D64 D(14,12,16,21) -91.1613 -DE/DX = 0.0 ! ! D65 D(12,14,18,6) -34.9289 -DE/DX = 0.0 ! ! D66 D(12,14,18,19) 169.4283 -DE/DX = 0.0 ! ! D67 D(12,14,18,22) 67.4505 -DE/DX = 0.0 ! ! D68 D(12,14,18,23) 91.1664 -DE/DX = 0.0 ! ! D69 D(15,14,18,6) 159.355 -DE/DX = 0.0 ! ! D70 D(15,14,18,19) 3.7123 -DE/DX = 0.0 ! ! D71 D(15,14,18,22) -98.2656 -DE/DX = 0.0 ! ! D72 D(15,14,18,23) -74.5496 -DE/DX = 0.0 ! ! D73 D(7,16,20,1) 48.193 -DE/DX = 0.0 ! ! D74 D(7,16,20,22) -62.9474 -DE/DX = 0.0 ! ! D75 D(12,16,20,1) 168.9923 -DE/DX = 0.0 ! ! D76 D(12,16,20,22) 57.8519 -DE/DX = 0.0 ! ! D77 D(6,18,22,2) -48.1724 -DE/DX = 0.0 ! ! D78 D(6,18,22,8) -23.7072 -DE/DX = 0.0 ! ! D79 D(6,18,22,20) 62.9701 -DE/DX = 0.0 ! ! D80 D(14,18,22,2) -168.9753 -DE/DX = 0.0 ! ! D81 D(14,18,22,8) -144.5101 -DE/DX = 0.0 ! ! D82 D(14,18,22,20) -57.8328 -DE/DX = 0.0 ! ! D83 D(1,20,22,2) 0.0037 -DE/DX = 0.0 ! ! D84 D(1,20,22,8) -55.6702 -DE/DX = 0.0 ! ! D85 D(1,20,22,18) -102.903 -DE/DX = 0.0 ! ! D86 D(1,20,22,19) -103.4229 -DE/DX = 0.0 ! ! D87 D(1,20,22,23) 152.9826 -DE/DX = 0.0 ! ! D88 D(16,20,22,2) 102.8965 -DE/DX = 0.0 ! ! D89 D(16,20,22,8) 47.2226 -DE/DX = 0.0 ! ! D90 D(16,20,22,18) -0.0102 -DE/DX = 0.0 ! ! D91 D(16,20,22,19) -0.5301 -DE/DX = 0.0 ! ! D92 D(16,20,22,23) -104.1246 -DE/DX = 0.0 ! ! D93 D(17,20,22,2) 103.4051 -DE/DX = 0.0 ! ! D94 D(17,20,22,8) 47.7311 -DE/DX = 0.0 ! ! D95 D(17,20,22,18) 0.4983 -DE/DX = 0.0 ! ! D96 D(17,20,22,19) -0.0215 -DE/DX = 0.0 ! ! D97 D(17,20,22,23) -103.6161 -DE/DX = 0.0 ! ! D98 D(21,20,22,2) -152.9856 -DE/DX = 0.0 ! ! D99 D(21,20,22,8) 151.3404 -DE/DX = 0.0 ! ! D100 D(21,20,22,18) 104.1076 -DE/DX = 0.0 ! ! D101 D(21,20,22,19) 103.5878 -DE/DX = 0.0 ! ! D102 D(21,20,22,23) -0.0068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RHF|3-21G|C10H10O3|ALF10|14-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Exo TS HF 3-2 1G optimisation frequency||0,1|C,1.9776552364,-0.4867125758,2.72401490 33|C,2.1156287196,1.7307269703,3.2749643834|O,1.6388387692,0.811341544 8,2.3396134688|O,1.8614093462,2.8926262013,3.210000402|O,1.5914706735, -1.4455710882,2.1321302163|C,4.7333026083,1.5056265549,2.0094380668|C, 4.6393311002,-0.0044047281,1.6340279934|H,3.8822746384,2.0603101891,1. 6457525786|H,5.6036426102,1.9289919897,1.5195353362|H,3.7402735636,-0. 2215914001,1.0783951239|H,5.4681235299,-0.2487082719,0.9781661223|C,5. 584259674,-0.5393538474,3.8835603655|H,5.9560078161,-1.2764237349,4.56 92578399|C,5.6685580941,0.8145076866,4.2201551151|H,6.1037944369,1.097 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0000125,0.00000222,-0.00000205,-0.00000023,-0.00000352,0.00000091,0.00 000093,0.00000076,-0.00000313,-0.00000025,0.00000166,-0.00000585,-0.00 000629,0.00000127,-0.00000099,-0.00000127,0.00000309,0.00000518,0.0000 0378,-0.00000011,-0.00000025,0.00000016,-0.00001029,-0.00000493,0.0000 0559,-0.00000183,0.00000274,0.00000090,-0.00001160,-0.00001124,0.00000 114,-0.00000258,-0.00000222,0.00000080,0.00001509,-0.00000189,0.000014 80,-0.00000514,0.00000478,-0.00000088,0.00002884,0.00000055,0.00000354 ,-0.00000016,0.00000019,0.00000113|||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 12:28:27 2013.